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input and output
2020-11-04 09:55:11 +01:00
You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: lcpq-curie.ups-tlse.fr
current dir: /mnt/beegfs/emonino/Be
input file: be_adc2_x.inp
output file:
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: qchem40154
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem40154
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem40154
workdir0: /mnt/beegfs/tmpdir/qchem40154
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /share/apps/common/q-chem/5.2.1/bin/mpi/machines
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
Running Job 1 of 1 be_adc2_x.inp
qchem be_adc2_x.inp_40154.0 /mnt/beegfs/tmpdir/qchem40154/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s be_adc2_x.inp_40154.0 /mnt/beegfs/tmpdir/qchem40154/
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 Nov 3 11:23:43 2020
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem40154//
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: 6
NElect 4
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-ADC(2)-x
$end
$molecule
0 3
Be 0 0 0
$end
$rem
JOBTYPE = sp
METHOD = ADC(2)-x
BASIS = 6-31G
PURECART = 2222
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = 10
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 Be 0.0000000000 0.0000000000 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 0.00000000 hartrees
There are 3 alpha and 1 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 6-31G
There are 3 shells and 9 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
A cutoff of 1.0D-11 yielded 6 shell pairs
There are 57 function pairs
Smallest overlap matrix eigenvalue = 1.29E-01
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 4.000000 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 -14.5667639970 7.25E-09
2 -14.4885006378 1.29E-02
3 -14.4885006372 1.29E-02
4 -14.4885006356 1.29E-02
5 -14.4885006371 1.29E-02
6 -14.4885006366 1.29E-02
7 -14.4885006346 1.29E-02
8 -14.4885006347 1.29E-02
9 -14.4885006367 1.29E-02
10 -14.4885006395 1.29E-02
11 -14.4885006498 1.29E-02
12 -14.5037310348 5.15E-03
13 -14.5065309846 4.84E-04
14 -14.5065501507 7.24E-05
15 -14.5065505425 3.88E-06
16 -14.5065505427 1.18E-06
17 -14.5065505427 1.43E-06
18 -14.5065505427 1.65E-07
19 -14.5065505427 5.42E-09 Convergence criterion met
---------------------------------------
<S^2> = 2.0000
SCF time: CPU 0.07 s wall 1.71 s
SCF energy in the final basis set = -14.50655054
Total energy in the final basis set = -14.50655054
================================================================================
| |
| 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 --
-4.747 -0.389 -0.237
1 Ag 2 Ag 1 B2u
-- Virtual --
0.048 0.048 0.394 0.410 0.435 0.435
1 B1u 1 B3u 2 B2u 3 Ag 2 B1u 2 B3u
Beta MOs, Unrestricted
-- Occupied --
-4.709
1 Ag
-- Virtual --
0.033 0.127 0.127 0.160 0.479 0.479 0.492 0.512
2 Ag 1 B1u 1 B3u 1 B2u 2 B1u 2 B3u 3 Ag 2 B2u
--------------------------------------------------------------------------------
HF Summary
--------------------------------------------------------------------------------
Energy: -14.5065505427 a.u.
Dip. moment [a.u.]: [ 0.000000, 0.000000, 0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 4.380829, 7.988336, 4.380829]
Total <r^2> [a.u.]: 16.749994
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
MP(2) Summary
--------------------------------------------------------------------------------
MP energy contribution: -0.0013253714 a.u.
Total energy: -14.5078759141 a.u.
Dip. moment [a.u.]: [ 0.000000, 0.000000, 0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 4.384164, 7.993936, 4.384164]
Total <r^2> [a.u.]: 16.762265
--------------------------------------------------------------------------------
Less singles guess vectors found than requested: 6 (found), 10 (requested).
Adjusting number of doubles guess vectors to 4.
Starting Davidson for excited states of irrep Ag ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
10 0 4.154e-02 3.296e-01 -0.0002 n n n n n n n n Guess.
1 20 0 3.480e-02 3.427e-01 -0.0005 n n n n n n n n
2 30 0 4.038e-03 4.011e-02 -0.0005 n n n n n n n n
3 33 10 2.998e-10 2.986e-09 -0.0005 y y y y y y y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = -0.0005 a.u. (converged)
State 1: excitation energy = 0.1361 a.u. (converged)
State 2: excitation energy = 0.3688 a.u. (converged)
State 3: excitation energy = 0.3733 a.u. (converged)
State 4: excitation energy = 0.5413 a.u. (converged)
State 5: excitation energy = 0.6351 a.u. (converged)
State 6: excitation energy = 0.8474 a.u. (converged)
State 7: excitation energy = 0.9517 a.u. (converged)
State 8: excitation energy = 4.1841 a.u. (converged)
State 9: excitation energy = 4.2418 a.u. (converged)
------------------------------------------------------------
Less singles guess vectors found than requested: 2 (found), 10 (requested).
Adjusting number of doubles guess vectors to 8.
Starting Davidson for excited states of irrep B1g ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
10 0 4.129e-02 2.921e-01 -0.0007 n n n n n n n n Guess.
1 20 0 1.427e-02 1.285e-01 -0.0008 n n n n n n n n
2 30 0 1.990e-03 1.843e-02 -0.0008 n n n n n n n n
3 32 10 1.125e-15 8.531e-15 -0.0008 y y y y y y y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = -0.0008 a.u. (converged)
State 1: excitation energy = 0.1359 a.u. (converged)
State 2: excitation energy = 0.3687 a.u. (converged)
State 3: excitation energy = 0.3733 a.u. (converged)
State 4: excitation energy = 0.5410 a.u. (converged)
State 5: excitation energy = 0.6349 a.u. (converged)
State 6: excitation energy = 0.8474 a.u. (converged)
State 7: excitation energy = 0.9518 a.u. (converged)
State 8: excitation energy = 4.2005 a.u. (converged)
State 9: excitation energy = 4.2376 a.u. (converged)
------------------------------------------------------------
Less singles guess vectors found than requested: 0 (found), 10 (requested).
Adjusting number of doubles guess vectors to 10.
Starting Davidson for excited states of irrep B2g ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
10 0 6.306e-02 4.060e-01 4.5417 n n n n n n n n Guess.
1 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n
2 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n
3 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n
4 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n
5 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n
6 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n
7 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n
8 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n
9 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n
10 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n
11 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n
12 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n
13 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n
14 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n
15 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n
16 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n
17 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n
18 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n
19 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n
20 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n
21 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
22 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
23 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
24 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
25 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
26 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
27 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
28 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
29 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
30 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
31 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
32 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
33 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
34 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
35 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
36 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
37 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
38 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
39 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
40 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
41 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
42 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
43 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
44 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
45 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
46 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
47 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
48 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
49 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
50 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
51 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
52 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
53 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
54 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n
55 25 9 1.055e-02 1.055e-01 -0.0000 y y y y y y y y
56 25 9 1.055e-02 1.055e-01 -0.0000 y y y y y y y y
57 25 9 1.055e-02 1.055e-01 -0.0000 y y y y y y y y
58 25 9 1.055e-02 1.055e-01 -0.0000 y y y y y y y y
59 25 9 1.055e-02 1.055e-01 -0.0000 y y y y y y y y
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = -0.0000 a.u. (converged)
State 1: excitation energy = -0.0000 a.u. (converged)
State 2: excitation energy = -0.0000 a.u. (converged)
State 3: excitation energy = 0.0000 a.u. (converged)
State 4: excitation energy = 0.0000 a.u. (converged)
State 5: excitation energy = 0.0000 a.u. (converged)
State 6: excitation energy = 0.0000 a.u. (converged)
State 7: excitation energy = 0.0000 a.u. (converged)
State 8: excitation energy = 0.0000 a.u. (converged)
State 9: excitation energy = 4.5372 a.u. (not converged)
------------------------------------------------------------
Less singles guess vectors found than requested: 2 (found), 10 (requested).
Adjusting number of doubles guess vectors to 8.
Starting Davidson for excited states of irrep B3g ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
10 0 4.129e-02 2.921e-01 -0.0007 n n n n n n n n Guess.
1 20 0 1.427e-02 1.285e-01 -0.0008 n n n n n n n n
2 30 0 1.990e-03 1.843e-02 -0.0008 n n n n n n n n
3 32 10 1.153e-15 4.674e-15 -0.0008 y y y y y y y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = -0.0008 a.u. (converged)
State 1: excitation energy = 0.1359 a.u. (converged)
State 2: excitation energy = 0.3687 a.u. (converged)
State 3: excitation energy = 0.3733 a.u. (converged)
State 4: excitation energy = 0.5410 a.u. (converged)
State 5: excitation energy = 0.6349 a.u. (converged)
State 6: excitation energy = 0.8474 a.u. (converged)
State 7: excitation energy = 0.9518 a.u. (converged)
State 8: excitation energy = 4.2005 a.u. (converged)
State 9: excitation energy = 4.2376 a.u. (converged)
------------------------------------------------------------
Less singles guess vectors found than requested: 0 (found), 10 (requested).
Adjusting number of doubles guess vectors to 10.
Starting Davidson for excited states of irrep Au ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
10 0 3.947e-02 2.747e-01 0.1759 n n n n n n n n Guess.
1 20 9 1.281e-07 1.119e-06 0.1757 y y y y y y y y
2 20 9 1.281e-07 1.119e-06 0.1757 y y y y y y y y
3 20 9 1.281e-07 1.119e-06 0.1757 y y y y y y y y
4 20 9 1.281e-07 1.119e-06 0.1757 y y y y y y y y
5 20 9 1.281e-07 1.119e-06 0.1757 y y y y y y y y
6 20 9 1.281e-07 1.119e-06 0.1757 y y y y y y y y
7 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n
8 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n
9 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n
10 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n
11 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n
12 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n
13 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n
14 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n
15 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n
16 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n
17 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n
18 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n
19 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n
20 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n
21 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n
22 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n
23 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n
24 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n
25 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n
26 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n
27 31 10 9.292e-16 5.462e-15 -0.0000 y y y y y y y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = -0.0000 a.u. (converged)
State 1: excitation energy = -0.0000 a.u. (converged)
State 2: excitation energy = -0.0000 a.u. (converged)
State 3: excitation energy = -0.0000 a.u. (converged)
State 4: excitation energy = 0.0000 a.u. (converged)
State 5: excitation energy = 0.0000 a.u. (converged)
State 6: excitation energy = 0.0000 a.u. (converged)
State 7: excitation energy = 0.0000 a.u. (converged)
State 8: excitation energy = 0.0000 a.u. (converged)
State 9: excitation energy = 0.0000 a.u. (converged)
------------------------------------------------------------
Less singles guess vectors found than requested: 4 (found), 10 (requested).
Adjusting number of doubles guess vectors to 6.
Starting Davidson for excited states of irrep B1u ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
10 0 4.575e-02 3.405e-01 0.1764 n n n n n n n n Guess.
1 20 0 2.400e-02 1.987e-01 0.1759 n n n n n n n n
2 30 0 1.592e-02 1.558e-01 0.1759 n n n n n n n n
3 34 10 1.149e-15 8.155e-15 0.1759 y y y y y y y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.1759 a.u. (converged)
State 1: excitation energy = 0.2110 a.u. (converged)
State 2: excitation energy = 0.4678 a.u. (converged)
State 3: excitation energy = 0.4804 a.u. (converged)
State 4: excitation energy = 0.5515 a.u. (converged)
State 5: excitation energy = 0.5951 a.u. (converged)
State 6: excitation energy = 0.8523 a.u. (converged)
State 7: excitation energy = 0.8849 a.u. (converged)
State 8: excitation energy = 4.2403 a.u. (converged)
State 9: excitation energy = 4.3283 a.u. (converged)
------------------------------------------------------------
Less singles guess vectors found than requested: 6 (found), 10 (requested).
Adjusting number of doubles guess vectors to 4.
Starting Davidson for excited states of irrep B2u ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
10 0 5.328e-02 3.402e-01 -0.0944 n n n n n n n n Guess.
1 20 0 1.797e-02 1.254e-01 -0.1058 n n n n n n n n
2 30 0 3.616e-02 3.616e-01 -0.1058 n n n n n n n n
3 40 0 9.666e-04 7.464e-03 -0.1058 n n n n n n n n
4 46 10 9.027e-14 6.871e-13 -0.1058 y y y y y y y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = -0.1058 a.u. (converged)
State 1: excitation energy = 0.2107 a.u. (converged)
State 2: excitation energy = 0.2111 a.u. (converged)
State 3: excitation energy = 0.2965 a.u. (converged)
State 4: excitation energy = 0.3493 a.u. (converged)
State 5: excitation energy = 0.4014 a.u. (converged)
State 6: excitation energy = 0.4803 a.u. (converged)
State 7: excitation energy = 0.4804 a.u. (converged)
State 8: excitation energy = 0.5251 a.u. (converged)
State 9: excitation energy = 0.5950 a.u. (converged)
------------------------------------------------------------
Less singles guess vectors found than requested: 4 (found), 10 (requested).
Adjusting number of doubles guess vectors to 6.
Starting Davidson for excited states of irrep B3u ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
10 0 4.575e-02 3.405e-01 0.1764 n n n n n n n n Guess.
1 20 0 2.400e-02 1.987e-01 0.1759 n n n n n n n n
2 30 0 1.592e-02 1.558e-01 0.1759 n n n n n n n n
3 34 10 1.258e-15 9.042e-15 0.1759 y y y y y y y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.1759 a.u. (converged)
State 1: excitation energy = 0.2110 a.u. (converged)
State 2: excitation energy = 0.4678 a.u. (converged)
State 3: excitation energy = 0.4804 a.u. (converged)
State 4: excitation energy = 0.5515 a.u. (converged)
State 5: excitation energy = 0.5951 a.u. (converged)
State 6: excitation energy = 0.8523 a.u. (converged)
State 7: excitation energy = 0.8849 a.u. (converged)
State 8: excitation energy = 4.2403 a.u. (converged)
State 9: excitation energy = 4.3283 a.u. (converged)
------------------------------------------------------------
--------------------------------------------------------------------------------
Excited State Summary
--------------------------------------------------------------------------------
Performing a spin-flip ADC calculation
--------------------------------------------------------------------------------
Excited state 1 (B2u) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) Ag R^2 = 4.19865e-14
Total energy: -14.6136662486 a.u.
Excitation energy: -2.878701 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 = 0.9323, V2^2 = 0.0677
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (B2u) A 2 (Ag ) B 0.9352
2 (Ag ) A 1 (B2u) B 0.1650
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 2 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B3u R^2 = 2.14130e-15
Total energy: -14.5087072374 a.u.
Excitation energy: -0.022621 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 = 0.4972, V2^2 = 0.5028
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (B2u) A 1 (B3u) B 0.6784
2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (Ag ) B 0.3424
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 3 (B3g) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B1u R^2 = 2.63736e-15
Total energy: -14.5087072360 a.u.
Excitation energy: -0.022621 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 = 0.4972, V2^2 = 0.5028
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (B2u) A 1 (B1u) B 0.6784
2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (Ag ) B 0.3424
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 4 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B2u R^2 = 1.89317e-14
Total energy: -14.5083529568 a.u.
Excitation energy: -0.012981 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 = 0.9987, V2^2 = 0.0013
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 2 (Ag ) B -0.6949
1 (B2u) A 1 (B2u) B -0.6746
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 5 (B2g) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) Au R^2 = 3.75310e-15
Total energy: -14.5078759141 a.u.
Excitation energy: -0.000000 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 = 0.0000, V2^2 = 0.0000
----------------------------------------------------------------------------
Excited state 6 (Au) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B2g R^2 = 2.29243e-15
Total energy: -14.5078759141 a.u.
Excitation energy: -0.000000 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 = 0.0000, V2^2 = 0.0000
----------------------------------------------------------------------------
Excited state 7 (B2g) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) Au R^2 = 4.03959e-15
Total energy: -14.5078759141 a.u.
Excitation energy: -0.000000 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 = 0.0000, V2^2 = 0.0000
----------------------------------------------------------------------------
Excited state 8 (Au) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B2g R^2 = 3.13237e-15
Total energy: -14.5078759141 a.u.
Excitation energy: -0.000000 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 = 0.0000, V2^2 = 0.0000
----------------------------------------------------------------------------
Excited state 9 (Au) [converged]
----------------------------------------------------------------------------
Term symbol: 3 (-) B2g R^2 = 2.04545e-15
Total energy: -14.5078759141 a.u.
Excitation energy: -0.000000 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 = 0.0000, V2^2 = 0.0000
----------------------------------------------------------------------------
Excited state 10 (B2g) [converged]
----------------------------------------------------------------------------
Term symbol: 3 (-) Au R^2 = 4.50877e-15
Total energy: -14.5078759141 a.u.
Excitation energy: -0.000000 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 = 0.0000, V2^2 = 0.0000
----------------------------------------------------------------------------
Excited state 11 (Au) [converged]
----------------------------------------------------------------------------
Term symbol: 4 (-) B2g R^2 = 3.04820e-15
Total energy: -14.5078759141 a.u.
Excitation energy: -0.000000 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 = 0.0000, V2^2 = 0.0000
----------------------------------------------------------------------------
Excited state 12 (Au) [converged]
----------------------------------------------------------------------------
Term symbol: 5 (-) B2g R^2 = 2.68251e-15
Total energy: -14.5078759141 a.u.
Excitation energy: 0.000000 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 = 0.0000, V2^2 = 0.0000
----------------------------------------------------------------------------
Excited state 13 (Au) [converged]
----------------------------------------------------------------------------
Term symbol: 6 (-) B2g R^2 = 2.07063e-15
Total energy: -14.5078759141 a.u.
Excitation energy: 0.000000 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 = 0.0000, V2^2 = 0.0000
----------------------------------------------------------------------------
Excited state 14 (B2g) [converged]
----------------------------------------------------------------------------
Term symbol: 4 (-) Au R^2 = 3.36553e-15
Total energy: -14.5078759141 a.u.
Excitation energy: 0.000000 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 = 0.0000, V2^2 = 0.0000
----------------------------------------------------------------------------
Excited state 15 (Au) [converged]
----------------------------------------------------------------------------
Term symbol: 7 (-) B2g R^2 = 5.46198e-15
Total energy: -14.5078759141 a.u.
Excitation energy: 0.000000 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 = 0.0000, V2^2 = 0.0000
----------------------------------------------------------------------------
Excited state 16 (B2g) [converged]
----------------------------------------------------------------------------
Term symbol: 5 (-) Au R^2 = 2.28655e-15
Total energy: -14.5078759141 a.u.
Excitation energy: 0.000000 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 = 0.0000, V2^2 = 0.0000
----------------------------------------------------------------------------
Excited state 17 (Au) [converged]
----------------------------------------------------------------------------
Term symbol: 8 (-) B2g R^2 = 1.93695e-15
Total energy: -14.5078759141 a.u.
Excitation energy: 0.000000 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 = 0.0000, V2^2 = 0.0000
----------------------------------------------------------------------------
Excited state 18 (Au) [converged]
----------------------------------------------------------------------------
Term symbol: 9 (-) B2g R^2 = 2.22708e-15
Total energy: -14.5078759141 a.u.
Excitation energy: 0.000000 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 = 0.0000, V2^2 = 0.0000
----------------------------------------------------------------------------
Excited state 19 (Au) [converged]
----------------------------------------------------------------------------
Term symbol: 10 (-) B2g R^2 = 2.78638e-15
Total energy: -14.5078759141 a.u.
Excitation energy: 0.000000 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 = 0.0000, V2^2 = 0.0000
----------------------------------------------------------------------------
Excited state 20 (B2g) [converged]
----------------------------------------------------------------------------
Term symbol: 6 (-) Au R^2 = 2.26365e-15
Total energy: -14.5078759141 a.u.
Excitation energy: 0.000000 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 = 0.0000, V2^2 = 0.0000
----------------------------------------------------------------------------
Excited state 21 (B2g) [converged]
----------------------------------------------------------------------------
Term symbol: 7 (-) Au R^2 = 4.09780e-15
Total energy: -14.5078759141 a.u.
Excitation energy: 0.000000 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 = 0.0000, V2^2 = 0.0000
----------------------------------------------------------------------------
Excited state 22 (B2g) [converged]
----------------------------------------------------------------------------
Term symbol: 8 (-) Au R^2 = 4.97970e-15
Total energy: -14.5078759141 a.u.
Excitation energy: 0.000000 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 = 0.0000, V2^2 = 0.0000
----------------------------------------------------------------------------
Excited state 23 (B2g) [converged]
----------------------------------------------------------------------------
Term symbol: 9 (-) Au R^2 = 4.70332e-15
Total energy: -14.5078759141 a.u.
Excitation energy: 0.000000 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 = 0.0000, V2^2 = 0.0000
----------------------------------------------------------------------------
Excited state 24 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B3u R^2 = 2.66535e-15
Total energy: -14.3720077662 a.u.
Excitation energy: 3.697160 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 = 0.4988, V2^2 = 0.5012
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (B2u) A 1 (B3u) B 0.7001
2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (Ag ) B -0.3447
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 25 (B3g) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B1u R^2 = 1.89001e-15
Total energy: -14.3720077644 a.u.
Excitation energy: 3.697160 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 = 0.4988, V2^2 = 0.5012
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (B2u) A 1 (B1u) B 0.7001
2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (Ag ) B -0.3447
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 26 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B2u R^2 = 1.11900e-13
Total energy: -14.3718130938 a.u.
Excitation energy: 3.702458 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 = 0.9828, V2^2 = 0.0172
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (B2u) A 1 (B2u) B 0.6962
2 (Ag ) A 2 (Ag ) B -0.6854
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 27 (B3u) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B1g R^2 = 3.63594e-15
Total energy: -14.3320058965 a.u.
Excitation energy: 4.785667 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 = 0.4899, V2^2 = 0.5101
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B3u) B 0.6753
2 (Ag ) A 1 (B2u) A 1 (B3u) A 1 (B2u) B -0.3349
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 28 (B1u) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B3g R^2 = 2.77696e-15
Total energy: -14.3320058950 a.u.
Excitation energy: 4.785667 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 = 0.4899, V2^2 = 0.5101
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B1u) B -0.6753
2 (Ag ) A 1 (B2u) A 1 (B1u) A 1 (B2u) B 0.3349
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 29 (B2u) [converged]
----------------------------------------------------------------------------
Term symbol: 3 (-) Ag R^2 = 9.18188e-14
Total energy: -14.2971872130 a.u.
Excitation energy: 5.733131 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 = 0.0000, V2^2 = 1.0000
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 1 (B3u) A 1 (B3u) B -0.3364
2 (Ag ) A 1 (B2u) A 1 (B1u) A 1 (B1u) B 0.3364
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 30 (B3u) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B1g R^2 = 3.18620e-15
Total energy: -14.2969000874 a.u.
Excitation energy: 5.740944 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 = 0.5040, V2^2 = 0.4960
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B3u) B -0.6882
2 (Ag ) A 1 (B2u) A 1 (B3u) A 1 (B2u) B -0.3313
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 31 (B1u) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B3g R^2 = 2.42629e-15
Total energy: -14.2969000859 a.u.
Excitation energy: 5.740944 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 = 0.5040, V2^2 = 0.4960
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B1u) B 0.6882
2 (Ag ) A 1 (B2u) A 1 (B1u) A 1 (B2u) B 0.3313
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 32 (B2u) [converged]
----------------------------------------------------------------------------
Term symbol: 4 (-) Ag R^2 = 1.55717e-13
Total energy: -14.2968077552 a.u.
Excitation energy: 5.743457 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 = 0.6592, V2^2 = 0.3408
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) B 0.7817
2 (Ag ) A 2 (B2u) B 0.2192
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 33 (B2u) [converged]
----------------------------------------------------------------------------
Term symbol: 5 (-) Ag R^2 = 2.84807e-13
Total energy: -14.2113870183 a.u.
Excitation energy: 8.067873 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 = 0.3873, V2^2 = 0.6127
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) B 0.5310
1 (B2u) A 2 (Ag ) B -0.2997
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 34 (B2u) [converged]
----------------------------------------------------------------------------
Term symbol: 6 (-) Ag R^2 = 5.20980e-14
Total energy: -14.1586104369 a.u.
Excitation energy: 9.503997 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 = 0.4461, V2^2 = 0.5539
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (B2u) A 3 (Ag ) B -0.6386
2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (Ag ) B -0.3225
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 35 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 3 (-) B3u R^2 = 1.98618e-15
Total energy: -14.1391977536 a.u.
Excitation energy: 10.032243 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 = 0.3434, V2^2 = 0.6566
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (B2u) A 2 (B3u) B 0.5814
2 (Ag ) A 1 (B2u) A 2 (B3u) A 2 (Ag ) B -0.3392
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 36 (B3g) [converged]
----------------------------------------------------------------------------
Term symbol: 3 (-) B1u R^2 = 4.21221e-15
Total energy: -14.1391977518 a.u.
Excitation energy: 10.032243 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 = 0.3434, V2^2 = 0.6566
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (B2u) A 2 (B1u) B 0.5814
2 (Ag ) A 1 (B2u) A 2 (B1u) A 2 (Ag ) B -0.3392
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 37 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 3 (-) B2u R^2 = 1.86749e-13
Total energy: -14.1391136395 a.u.
Excitation energy: 10.034532 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 = 0.4424, V2^2 = 0.5576
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (B2u) A 2 (B2u) B -0.5737
2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (Ag ) B 0.3344
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 38 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 4 (-) B2u R^2 = 6.86666e-13
Total energy: -14.1346139148 a.u.
Excitation energy: 10.156976 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 = 0.5636, V2^2 = 0.4364
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (B2u) A 2 (B2u) B -0.7173
2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (Ag ) B -0.3236
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 39 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 4 (-) B3u R^2 = 1.78211e-15
Total energy: -14.1345909990 a.u.
Excitation energy: 10.157599 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 = 0.5544, V2^2 = 0.4456
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (B2u) A 2 (B3u) B 0.7180
2 (Ag ) A 1 (B2u) A 2 (B3u) A 2 (Ag ) B 0.3201
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 40 (B3g) [converged]
----------------------------------------------------------------------------
Term symbol: 4 (-) B1u R^2 = 4.45830e-15
Total energy: -14.1345909968 a.u.
Excitation energy: 10.157599 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 = 0.5544, V2^2 = 0.4456
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (B2u) A 2 (B1u) B 0.7180
2 (Ag ) A 1 (B2u) A 2 (B1u) A 2 (Ag ) B 0.3201
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 41 (B2u) [converged]
----------------------------------------------------------------------------
Term symbol: 7 (-) Ag R^2 = 4.24128e-13
Total energy: -14.1064365196 a.u.
Excitation energy: 10.923721 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 = 0.4373, V2^2 = 0.5627
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (B2u) A 3 (Ag ) B -0.6251
2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (Ag ) B 0.3069
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 42 (B3u) [converged]
----------------------------------------------------------------------------
Term symbol: 3 (-) B1g R^2 = 2.79660e-15
Total energy: -14.0400260849 a.u.
Excitation energy: 12.730841 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 = 0.2429, V2^2 = 0.7571
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 2 (B3u) B 0.4741
2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (B2u) B -0.2513
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 43 (B1u) [converged]
----------------------------------------------------------------------------
Term symbol: 3 (-) B3g R^2 = 1.78320e-15
Total energy: -14.0400260831 a.u.
Excitation energy: 12.730841 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 = 0.2429, V2^2 = 0.7571
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 2 (B1u) B -0.4741
2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (B2u) B 0.2513
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 44 (B2u) [converged]
----------------------------------------------------------------------------
Term symbol: 8 (-) Ag R^2 = 3.88475e-14
Total energy: -14.0275891847 a.u.
Excitation energy: 13.069267 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 = 0.0000, V2^2 = 1.0000
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (B3u) B -0.2488
2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (B1u) B 0.2488
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 45 (B3u) [converged]
----------------------------------------------------------------------------
Term symbol: 4 (-) B1g R^2 = 3.43268e-15
Total energy: -14.0274765254 a.u.
Excitation energy: 13.072332 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 = 0.2548, V2^2 = 0.7452
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 2 (B3u) B 0.4856
2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (B2u) B 0.2450
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 46 (B1u) [converged]
----------------------------------------------------------------------------
Term symbol: 4 (-) B3g R^2 = 2.48596e-15
Total energy: -14.0274765235 a.u.
Excitation energy: 13.072332 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 = 0.2548, V2^2 = 0.7452
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 2 (B1u) B -0.4856
2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (B2u) B -0.2450
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 47 (B2u) [converged]
----------------------------------------------------------------------------
Term symbol: 9 (-) Ag R^2 = 6.34428e-14
Total energy: -14.0274429236 a.u.
Excitation energy: 13.073247 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 = 0.3319, V2^2 = 0.6681
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 2 (B2u) B 0.5499
2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B2u) B -0.2758
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 48 (B2u) [converged]
----------------------------------------------------------------------------
Term symbol: 10 (-) Ag R^2 = 1.97869e-13
Total energy: -13.9827767937 a.u.
Excitation energy: 14.288674 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 = 0.2156, V2^2 = 0.7844
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 2 (B2u) B 0.3597
1 (B2u) A 3 (Ag ) B -0.2668
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 49 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 5 (-) B3u R^2 = 2.49590e-15
Total energy: -13.9669001022 a.u.
Excitation energy: 14.720700 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 = 0.0006, V2^2 = 0.9994
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 1 (B3u) A 3 (Ag ) B -0.3414
2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B3u) B 0.3371
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 50 (B3g) [converged]
----------------------------------------------------------------------------
Term symbol: 5 (-) B1u R^2 = 2.97268e-15
Total energy: -13.9669001008 a.u.
Excitation energy: 14.720701 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 = 0.0006, V2^2 = 0.9994
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 1 (B1u) A 3 (Ag ) B -0.3414
2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B1u) B 0.3371
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 51 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 5 (-) B2u R^2 = 8.81936e-13
Total energy: -13.9665859848 a.u.
Excitation energy: 14.729248 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 = 0.4987, V2^2 = 0.5013
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 3 (Ag ) B 0.6940
2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B2u) B -0.3351
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 52 (B3u) [converged]
----------------------------------------------------------------------------
Term symbol: 5 (-) B1g R^2 = 2.69528e-15
Total energy: -13.9563932961 a.u.
Excitation energy: 15.006605 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 = 0.2497, V2^2 = 0.7503
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 2 (B3u) B -0.4832
2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B3u) B -0.2419
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 53 (B1u) [converged]
----------------------------------------------------------------------------
Term symbol: 5 (-) B3g R^2 = 2.16655e-15
Total energy: -13.9563932942 a.u.
Excitation energy: 15.006605 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 = 0.2497, V2^2 = 0.7503
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 2 (B1u) B 0.4832
2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B1u) B 0.2419
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 54 (B2u) [converged]
----------------------------------------------------------------------------
Term symbol: 11 (-) Ag R^2 = 6.87060e-13
Total energy: -13.9129256835 a.u.
Excitation energy: 16.189419 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 = 0.0000, V2^2 = 1.0000
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 2 (B3u) A 1 (B3u) B -0.2327
2 (Ag ) A 1 (B2u) A 2 (B1u) A 1 (B1u) B 0.2327
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 55 (B3u) [converged]
----------------------------------------------------------------------------
Term symbol: 6 (-) B1g R^2 = 1.97783e-15
Total energy: -13.9128133628 a.u.
Excitation energy: 16.192476 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 = 0.2516, V2^2 = 0.7484
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 2 (B3u) B 0.4887
2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B3u) B 0.2463
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 56 (B1u) [converged]
----------------------------------------------------------------------------
Term symbol: 6 (-) B3g R^2 = 2.68674e-15
Total energy: -13.9128133609 a.u.
Excitation energy: 16.192476 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 = 0.2516, V2^2 = 0.7484
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 2 (B1u) B -0.4887
2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B1u) B -0.2463
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 57 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 6 (-) B3u R^2 = 2.35122e-15
Total energy: -13.8729666115 a.u.
Excitation energy: 17.276761 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 = 0.0997, V2^2 = 0.9003
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (B2u) A 2 (B3u) B -0.3128
2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B3u) B 0.3079
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 58 (B3g) [converged]
----------------------------------------------------------------------------
Term symbol: 6 (-) B1u R^2 = 2.99155e-15
Total energy: -13.8729666099 a.u.
Excitation energy: 17.276761 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 = 0.0997, V2^2 = 0.9003
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (B2u) A 2 (B1u) B -0.3128
2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B1u) B 0.3079
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 59 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 6 (-) B2u R^2 = 1.49955e-12
Total energy: -13.8727564894 a.u.
Excitation energy: 17.282478 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 = 0.5028, V2^2 = 0.4972
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 3 (Ag ) B -0.6308
1 (B2u) A 2 (B2u) B 0.3114
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 60 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 7 (-) B2u R^2 = 5.13573e-13
Total energy: -13.6604801108 a.u.
Excitation energy: 23.058813 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 = 0.0017, V2^2 = 0.9983
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 2 (B2u) A 3 (Ag ) B 0.3467
2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B2u) B -0.3344
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 61 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 7 (-) B3u R^2 = 2.27369e-15
Total energy: -13.6604787450 a.u.
Excitation energy: 23.058850 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 = 0.0007, V2^2 = 0.9993
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 2 (B3u) A 3 (Ag ) B 0.3402
2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B3u) B -0.3373
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 62 (B3g) [converged]
----------------------------------------------------------------------------
Term symbol: 7 (-) B1u R^2 = 2.97306e-15
Total energy: -13.6604787427 a.u.
Excitation energy: 23.058850 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 = 0.0007, V2^2 = 0.9993
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 2 (B1u) A 3 (Ag ) B 0.3402
2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B1u) B -0.3373
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 63 (B3u) [converged]
----------------------------------------------------------------------------
Term symbol: 7 (-) B1g R^2 = 2.86990e-15
Total energy: -13.6555594320 a.u.
Excitation energy: 23.192711 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 = 0.0021, V2^2 = 0.9979
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (B3u) B 0.3413
2 (Ag ) A 1 (B2u) A 2 (B3u) A 2 (B2u) B -0.3355
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 64 (B1u) [converged]
----------------------------------------------------------------------------
Term symbol: 7 (-) B3g R^2 = 2.67373e-15
Total energy: -13.6555594298 a.u.
Excitation energy: 23.192711 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 = 0.0021, V2^2 = 0.9979
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (B1u) B -0.3413
2 (Ag ) A 1 (B2u) A 2 (B1u) A 2 (B2u) B 0.3355
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 65 (B3u) [converged]
----------------------------------------------------------------------------
Term symbol: 8 (-) B1g R^2 = 2.13915e-15
Total energy: -13.6229347523 a.u.
Excitation energy: 24.080474 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 = 0.0048, V2^2 = 0.9952
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (B3u) B 0.3424
2 (Ag ) A 1 (B2u) A 2 (B3u) A 2 (B2u) B 0.3395
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 66 (B1u) [converged]
----------------------------------------------------------------------------
Term symbol: 8 (-) B3g R^2 = 2.61851e-15
Total energy: -13.6229347502 a.u.
Excitation energy: 24.080474 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 = 0.0048, V2^2 = 0.9952
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (B1u) B -0.3424
2 (Ag ) A 1 (B2u) A 2 (B1u) A 2 (B2u) B -0.3395
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 67 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 8 (-) B2u R^2 = 1.57294e-12
Total energy: -13.5561395739 a.u.
Excitation energy: 25.898063 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 = 0.0090, V2^2 = 0.9910
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 2 (B2u) A 3 (Ag ) B -0.3486
2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B2u) B -0.3369
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 68 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 8 (-) B3u R^2 = 1.88760e-15
Total energy: -13.5560722722 a.u.
Excitation energy: 25.899894 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 = 0.0050, V2^2 = 0.9950
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 2 (B3u) A 3 (Ag ) B -0.3446
2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B3u) B -0.3394
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 69 (B3g) [converged]
----------------------------------------------------------------------------
Term symbol: 8 (-) B1u R^2 = 3.92787e-15
Total energy: -13.5560722700 a.u.
Excitation energy: 25.899894 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 = 0.0050, V2^2 = 0.9950
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 2 (B1u) A 3 (Ag ) B -0.3446
2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B1u) B -0.3394
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 70 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 9 (-) B2u R^2 = 2.71151e-10
Total energy: -10.3237991962 a.u.
Excitation energy: 113.854518 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 = 0.7661, V2^2 = 0.2339
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (Ag ) A 2 (Ag ) B -0.8257
1 (Ag ) A 3 (Ag ) B -0.2903
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 71 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 9 (-) B3u R^2 = 8.53105e-15
Total energy: -10.3073925195 a.u.
Excitation energy: 114.300966 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 = 0.0000, V2^2 = 1.0000
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (Ag ) B -0.2853
1 (B2u) A 1 (Ag ) B 2 (Ag ) B 1 (B3u) B 0.2606
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 72 (B3g) [converged]
----------------------------------------------------------------------------
Term symbol: 9 (-) B1u R^2 = 4.56458e-15
Total energy: -10.3073925187 a.u.
Excitation energy: 114.300966 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 = 0.0000, V2^2 = 1.0000
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (Ag ) B -0.2853
1 (B2u) A 1 (Ag ) B 2 (Ag ) B 1 (B1u) B 0.2606
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 73 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 10 (-) B3u R^2 = 3.80730e-15
Total energy: -10.2702817687 a.u.
Excitation energy: 115.310801 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 = 0.0001, V2^2 = 0.9999
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (Ag ) B 0.2939
1 (B2u) A 1 (Ag ) B 2 (Ag ) B 1 (B3u) B 0.2805
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 74 (B3g) [converged]
----------------------------------------------------------------------------
Term symbol: 10 (-) B1u R^2 = 4.67407e-15
Total energy: -10.2702817678 a.u.
Excitation energy: 115.310801 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 = 0.0001, V2^2 = 0.9999
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (Ag ) B 0.2939
1 (B2u) A 1 (Ag ) B 2 (Ag ) B 1 (B1u) B 0.2805
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 75 (B3u) [converged]
----------------------------------------------------------------------------
Term symbol: 9 (-) B1g R^2 = 3.10016e-15
Total energy: -10.2675418266 a.u.
Excitation energy: 115.385359 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 = 0.3353, V2^2 = 0.6647
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (Ag ) A 1 (B3u) B 0.4734
1 (Ag ) A 2 (B3u) B 0.3334
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 76 (B1u) [converged]
----------------------------------------------------------------------------
Term symbol: 9 (-) B3g R^2 = 4.07772e-15
Total energy: -10.2675418258 a.u.
Excitation energy: 115.385359 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 = 0.3353, V2^2 = 0.6647
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (Ag ) A 1 (B1u) B -0.4734
1 (Ag ) A 2 (B1u) B -0.3334
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 77 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 10 (-) B2u R^2 = 2.98579e-09
Total energy: -10.2660574727 a.u.
Excitation energy: 115.425750 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 = 0.0859, V2^2 = 0.9141
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (B2u) A 1 (Ag ) B 2 (Ag ) B 1 (B2u) B -0.3692
1 (Ag ) A 2 (Ag ) B -0.2749
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 78 (B3u) [converged]
----------------------------------------------------------------------------
Term symbol: 10 (-) B1g R^2 = 9.04218e-15
Total energy: -10.1795656667 a.u.
Excitation energy: 117.779312 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 = 0.0131, V2^2 = 0.9869
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (Ag ) B 2 (Ag ) B 1 (B3u) B -0.2696
1 (B2u) A 1 (Ag ) B 1 (B2u) B 1 (B3u) B -0.1904
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 79 (B1u) [converged]
----------------------------------------------------------------------------
Term symbol: 10 (-) B3g R^2 = 8.15513e-15
Total energy: -10.1795656658 a.u.
Excitation energy: 117.779312 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 = 0.0131, V2^2 = 0.9869
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (Ag ) B 2 (Ag ) B 1 (B1u) B 0.2696
1 (B2u) A 1 (Ag ) B 1 (B1u) B 1 (B2u) B -0.1904
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 80 (B2g) [not converged]
----------------------------------------------------------------------------
Term symbol: 10 (-) Au R^2 = 1.05528e-01
Total energy: -9.9707046153 a.u.
Excitation energy: 123.462710 eV
V1^2 = 0.0000, V2^2 = 1.0009
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (Ag ) A 2 (Ag ) A 1 (B3u) A 1 (B1u) B -0.2491
1 (Ag ) A 2 (Ag ) A 1 (B1u) A 1 (B3u) B 0.2487
-----------------------------------------------------------
----------------------------------------------------------------------------
--------------------------------------------------------------------------------
Time of ADC calculation: CPU 24.13 s wall 24.37 s
================================================================================
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-4.7471 -0.3893 -0.2370
-- Virtual --
0.0480 0.0480 0.3937 0.4099 0.4351 0.4351
Beta MOs
-- Occupied --
-4.7086
-- Virtual --
0.0333 0.1267 0.1267 0.1596 0.4792 0.4792 0.4919 0.5124
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 Be 0.000000 2.000000
--------------------------------------------------------
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 -5.8924 XY 0.0000 YY -10.7446
XZ 0.0000 YZ 0.0000 ZZ -5.8924
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 -11.4774 XXXY 0.0000 XXYY -6.8979
XYYY 0.0000 YYYY -29.9098 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -3.8258 XYZZ 0.0000 YYZZ -6.8979
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -11.4774
-----------------------------------------------------------------
STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM
Translational Enthalpy: 0.889 kcal/mol
Rotational Enthalpy: 0.000 kcal/mol
Vibrational Enthalpy: 0.000 kcal/mol
gas constant (RT): 0.592 kcal/mol
Translational Entropy: 32.544 cal/mol.K
Rotational Entropy: 0.000 cal/mol.K
Vibrational Entropy: 0.000 cal/mol.K
Total Enthalpy: 1.481 kcal/mol
Total Entropy: 32.544 cal/mol.K
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\6-31G\e1(3)\emonino\TueNov311:24:142020TueNov311:24:142020\0\\#,HF,6-31G,\\0,3\Be\\HF=-14.5065505\\@
Total job time: 31.54s(wall), 27.71s(cpu)
Tue Nov 3 11:24:14 2020
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
remove work dirs /mnt/beegfs/tmpdir/qchem40154.0 -- /mnt/beegfs/tmpdir/qchem40154.-1
rm -rf /mnt/beegfs/tmpdir/qchem40154
Reference in New Issue Copy Permalink