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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.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: qchem39554
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem39554
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem39554
workdir0: /mnt/beegfs/tmpdir/qchem39554
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.inp
qchem be_adc2.inp_39554.0 /mnt/beegfs/tmpdir/qchem39554/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s be_adc2.inp_39554.0 /mnt/beegfs/tmpdir/qchem39554/
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 11:21:40 2020
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem39554//
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)
$end
$molecule
0 3
Be 0 0 0
$end
$rem
JOBTYPE = sp
METHOD = ADC(2)
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 3.45 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 4.126e-02 3.296e-01 0.0003 n n n n n n n n Guess.
1 20 7 2.500e-04 2.444e-03 0.0000 y y y n y y y y
2 30 10 1.921e-10 1.921e-09 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 = 0.1405 a.u. (converged)
State 2: excitation energy = 0.3792 a.u. (converged)
State 3: excitation energy = 0.5715 a.u. (converged)
State 4: excitation energy = 1.0596 a.u. (converged)
State 5: excitation energy = 1.1992 a.u. (converged)
State 6: excitation energy = 1.5144 a.u. (converged)
State 7: excitation energy = 1.5513 a.u. (converged)
State 8: excitation energy = 4.2367 a.u. (converged)
State 9: excitation energy = 4.7650 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 6.608e-03 4.865e-02 0.0634 n n n n n n n n Guess.
1 20 10 2.273e-12 1.989e-11 0.0630 y y y y y y y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.0630 a.u. (converged)
State 1: excitation energy = 0.3882 a.u. (converged)
State 2: excitation energy = 0.7148 a.u. (converged)
State 3: excitation energy = 1.0961 a.u. (converged)
State 4: excitation energy = 1.1640 a.u. (converged)
State 5: excitation energy = 1.1719 a.u. (converged)
State 6: excitation energy = 1.5175 a.u. (converged)
State 7: excitation energy = 1.5545 a.u. (converged)
State 8: excitation energy = 5.0654 a.u. (converged)
State 9: excitation energy = 5.1056 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 10 3.929e-16 2.497e-15 5.3112 y y y y y y y y Guess.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 5.3112 a.u. (converged)
State 1: excitation energy = 5.3112 a.u. (converged)
State 2: excitation energy = 5.3513 a.u. (converged)
State 3: excitation energy = 5.6636 a.u. (converged)
State 4: excitation energy = 5.6636 a.u. (converged)
State 5: excitation energy = 5.6983 a.u. (converged)
State 6: excitation energy = 5.6983 a.u. (converged)
State 7: excitation energy = 5.7038 a.u. (converged)
State 8: excitation energy = 5.7038 a.u. (converged)
State 9: excitation energy = 9.7092 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 B3g ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
10 0 6.608e-03 4.865e-02 0.0634 n n n n n n n n Guess.
1 20 10 3.071e-12 2.393e-11 0.0630 y y y y y y y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.0630 a.u. (converged)
State 1: excitation energy = 0.3882 a.u. (converged)
State 2: excitation energy = 0.7148 a.u. (converged)
State 3: excitation energy = 1.0961 a.u. (converged)
State 4: excitation energy = 1.1640 a.u. (converged)
State 5: excitation energy = 1.1719 a.u. (converged)
State 6: excitation energy = 1.5175 a.u. (converged)
State 7: excitation energy = 1.5545 a.u. (converged)
State 8: excitation energy = 5.0654 a.u. (converged)
State 9: excitation energy = 5.1056 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 10 2.932e-16 1.296e-15 0.8010 y y y y y y y y Guess.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.8010 a.u. (converged)
State 1: excitation energy = 0.8010 a.u. (converged)
State 2: excitation energy = 1.1535 a.u. (converged)
State 3: excitation energy = 1.1535 a.u. (converged)
State 4: excitation energy = 1.1881 a.u. (converged)
State 5: excitation energy = 1.1881 a.u. (converged)
State 6: excitation energy = 1.5406 a.u. (converged)
State 7: excitation energy = 1.5406 a.u. (converged)
State 8: excitation energy = 5.1589 a.u. (converged)
State 9: excitation energy = 5.1589 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 4.520e-02 3.405e-01 0.1958 n n n n n n n n Guess.
1 20 8 7.330e-05 7.043e-04 0.1952 y y y y y y y y
2 25 8 8.030e-06 7.836e-05 0.1952 y y y y y y y y
3 26 8 5.114e-06 5.079e-05 0.1952 y y y y y y y y
4 28 10 1.440e-11 1.376e-10 0.1952 y y y y y y y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.1952 a.u. (converged)
State 1: excitation energy = 0.5203 a.u. (converged)
State 2: excitation energy = 0.8343 a.u. (converged)
State 3: excitation energy = 1.1500 a.u. (converged)
State 4: excitation energy = 1.1870 a.u. (converged)
State 5: excitation energy = 1.2211 a.u. (converged)
State 6: excitation energy = 1.5016 a.u. (converged)
State 7: excitation energy = 1.5739 a.u. (converged)
State 8: excitation energy = 4.3676 a.u. (converged)
State 9: excitation energy = 4.6880 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 1 4.741e-02 3.402e-01 -0.0842 n n n n y n n n Guess.
1 20 1 1.164e-03 9.511e-03 -0.0894 n n n n y n n n
2 24 7 2.842e-05 2.550e-04 -0.0894 y y y y y y y n
3 33 9 1.040e-02 1.040e-01 -0.0894 y y y y y y y y
4 34 9 8.758e-04 8.758e-03 -0.0894 y y y y y y y n
5 35 10 1.835e-09 1.835e-08 -0.0894 y y y y y y y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = -0.0894 a.u. (converged)
State 1: excitation energy = 0.2431 a.u. (converged)
State 2: excitation energy = 0.3924 a.u. (converged)
State 3: excitation energy = 0.5609 a.u. (converged)
State 4: excitation energy = 0.8010 a.u. (converged)
State 5: excitation energy = 0.8116 a.u. (converged)
State 6: excitation energy = 1.0733 a.u. (converged)
State 7: excitation energy = 1.1535 a.u. (converged)
State 8: excitation energy = 1.1630 a.u. (converged)
State 9: excitation energy = 1.1852 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 4.520e-02 3.405e-01 0.1958 n n n n n n n n Guess.
1 20 8 7.330e-05 7.043e-04 0.1952 y y y y y y y y
2 25 8 8.030e-06 7.836e-05 0.1952 y y y y y y y y
3 26 8 5.114e-06 5.079e-05 0.1952 y y y y y y y y
4 28 10 8.852e-12 7.431e-11 0.1952 y y y y y y y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.1952 a.u. (converged)
State 1: excitation energy = 0.5203 a.u. (converged)
State 2: excitation energy = 0.8343 a.u. (converged)
State 3: excitation energy = 1.1500 a.u. (converged)
State 4: excitation energy = 1.1870 a.u. (converged)
State 5: excitation energy = 1.2211 a.u. (converged)
State 6: excitation energy = 1.5016 a.u. (converged)
State 7: excitation energy = 1.5739 a.u. (converged)
State 8: excitation energy = 4.3676 a.u. (converged)
State 9: excitation energy = 4.6880 a.u. (converged)
------------------------------------------------------------
--------------------------------------------------------------------------------
Excited State Summary
--------------------------------------------------------------------------------
Performing a spin-flip ADC calculation
--------------------------------------------------------------------------------
Excited state 1 (B2u) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) Ag R^2 = 1.96250e-13
Total energy: -14.5972553347 a.u.
Excitation energy: -2.432138 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 = 0.9882, V2^2 = 0.0118
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (B2u) A 2 (Ag ) B 0.9595
2 (Ag ) A 1 (B2u) B 0.1905
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 2 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B2u R^2 = 2.97816e-15
Total energy: -14.5078448185 a.u.
Excitation energy: 0.000846 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 = 0.9996, V2^2 = 0.0004
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 2 (Ag ) B -0.6950
1 (B2u) A 1 (B2u) B -0.6751
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 3 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B3u R^2 = 2.81903e-12
Total energy: -14.4448276920 a.u.
Excitation energy: 1.715629 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 = 0.9870, V2^2 = 0.0130
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (B2u) A 1 (B3u) B -0.9695
1 (B2u) A 2 (B3u) B -0.2170
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 4 (B3g) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B1u R^2 = 1.17369e-12
Total energy: -14.4448276904 a.u.
Excitation energy: 1.715629 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 = 0.9870, V2^2 = 0.0130
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (B2u) A 1 (B1u) B -0.9695
1 (B2u) A 2 (B1u) B -0.2170
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 5 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B2u R^2 = 6.04769e-15
Total energy: -14.3673758815 a.u.
Excitation energy: 3.823200 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 = 0.9969, V2^2 = 0.0031
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (B2u) A 1 (B2u) B 0.7027
2 (Ag ) A 2 (Ag ) B -0.6913
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 6 (B3u) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B1g R^2 = 3.08350e-13
Total energy: -14.3126453395 a.u.
Excitation energy: 5.312494 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 = 0.9976, V2^2 = 0.0024
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B3u) B -0.9670
2 (Ag ) A 2 (B3u) B -0.2502
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 7 (B1u) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B3g R^2 = 1.65652e-13
Total energy: -14.3126453380 a.u.
Excitation energy: 5.312494 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 = 0.9976, V2^2 = 0.0024
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B1u) B 0.9670
2 (Ag ) A 2 (B1u) B 0.2502
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 8 (B2u) [converged]
----------------------------------------------------------------------------
Term symbol: 3 (-) Ag R^2 = 5.56664e-13
Total energy: -14.2647681114 a.u.
Excitation energy: 6.615300 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 = 0.9905, V2^2 = 0.0095
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) B 0.9449
2 (Ag ) A 2 (B2u) B 0.2412
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 9 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 3 (-) B2u R^2 = 2.64999e-15
Total energy: -14.1287200674 a.u.
Excitation energy: 10.317355 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 = 0.9970, V2^2 = 0.0030
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (B2u) A 2 (B2u) B 0.9297
2 (Ag ) A 3 (Ag ) B 0.2684
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 10 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B3u R^2 = 3.22241e-12
Total energy: -14.1196842220 a.u.
Excitation energy: 10.563233 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 = 0.9883, V2^2 = 0.0117
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (B2u) A 2 (B3u) B -0.9688
1 (B2u) A 1 (B3u) B 0.2230
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 11 (B3g) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B1u R^2 = 1.54745e-11
Total energy: -14.1196842199 a.u.
Excitation energy: 10.563233 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 = 0.9883, V2^2 = 0.0117
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (B2u) A 2 (B1u) B -0.9688
1 (B2u) A 1 (B1u) B 0.2230
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 12 (B2u) [converged]
----------------------------------------------------------------------------
Term symbol: 4 (-) Ag R^2 = 1.04053e-12
Total energy: -14.1154419969 a.u.
Excitation energy: 10.678670 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 = 0.9875, V2^2 = 0.0125
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (B2u) A 3 (Ag ) B -0.9307
2 (Ag ) A 2 (B2u) B -0.2924
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 13 (B3u) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B1g R^2 = 5.77910e-13
Total energy: -13.9875751915 a.u.
Excitation energy: 14.158103 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 = 0.9936, V2^2 = 0.0064
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 2 (B3u) B -0.9648
2 (Ag ) A 1 (B3u) B 0.2503
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 14 (B1u) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B3g R^2 = 7.25363e-13
Total energy: -13.9875751893 a.u.
Excitation energy: 14.158103 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 = 0.9936, V2^2 = 0.0064
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 2 (B1u) B -0.9648
2 (Ag ) A 1 (B1u) B 0.2503
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 15 (B2u) [converged]
----------------------------------------------------------------------------
Term symbol: 5 (-) Ag R^2 = 1.81705e-12
Total energy: -13.9470074480 a.u.
Excitation energy: 15.262007 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 = 0.9785, V2^2 = 0.0215
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 2 (B2u) B 0.9137
1 (B2u) A 3 (Ag ) B -0.2977
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 16 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 4 (-) B2u R^2 = 1.64555e-14
Total energy: -13.9363506699 a.u.
Excitation energy: 15.551993 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 = 0.9847, V2^2 = 0.0153
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 3 (Ag ) B 0.9403
1 (B2u) A 2 (B2u) B -0.2737
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 17 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 3 (-) B3u R^2 = 3.15875e-12
Total energy: -13.7930817018 a.u.
Excitation energy: 19.450540 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 = 0.0115, V2^2 = 0.9885
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (Ag ) B 0.4971
1 (B2u) A 1 (B3u) B -0.0923
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 18 (B3g) [converged]
----------------------------------------------------------------------------
Term symbol: 3 (-) B1u R^2 = 1.21547e-12
Total energy: -13.7930816999 a.u.
Excitation energy: 19.450540 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 = 0.0115, V2^2 = 0.9885
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (Ag ) B -0.4971
1 (B2u) A 1 (B1u) B 0.0923
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 19 (Au) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B2g R^2 = 5.30028e-18
Total energy: -13.7068570156 a.u.
Excitation energy: 21.796833 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 (B1u) A 1 (B3u) B 0.5000
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 20 (B2u) [converged]
----------------------------------------------------------------------------
Term symbol: 6 (-) Ag R^2 = 2.47644e-15
Total energy: -13.7068570155 a.u.
Excitation energy: 21.796833 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 0.3536
2 (Ag ) A 1 (B2u) A 1 (B1u) A 1 (B1u) B -0.3536
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 21 (Au) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B2g R^2 = 1.37252e-16
Total energy: -13.7068570154 a.u.
Excitation energy: 21.796833 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 (B1u) B 0.5000
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 22 (B2u) [converged]
----------------------------------------------------------------------------
Term symbol: 7 (-) Ag R^2 = 5.77659e-13
Total energy: -13.6962391053 a.u.
Excitation energy: 22.085761 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 = 0.0141, V2^2 = 0.9859
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 1 (B1u) A 1 (B1u) B 0.3510
2 (Ag ) A 1 (B2u) A 1 (B3u) A 1 (B3u) B 0.3510
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 23 (B3u) [converged]
----------------------------------------------------------------------------
Term symbol: 3 (-) B1g R^2 = 3.41164e-14
Total energy: -13.6735541786 a.u.
Excitation energy: 22.703049 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 1 (B3u) A 1 (B2u) B -0.4998
2 (Ag ) A 1 (B3u) B -0.0259
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 24 (B1u) [converged]
----------------------------------------------------------------------------
Term symbol: 3 (-) B3g R^2 = 2.53538e-14
Total energy: -13.6735541767 a.u.
Excitation energy: 22.703049 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 1 (B1u) A 1 (B2u) B 0.4998
2 (Ag ) A 1 (B1u) B 0.0259
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 25 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 5 (-) B2u R^2 = 5.05477e-15
Total energy: -13.4482277701 a.u.
Excitation energy: 28.834492 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 = 0.0126, V2^2 = 0.9874
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (Ag ) B 0.4966
2 (Ag ) A 3 (Ag ) B 0.1043
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 26 (B2u) [converged]
----------------------------------------------------------------------------
Term symbol: 8 (-) Ag R^2 = 2.17689e-12
Total energy: -13.4346089598 a.u.
Excitation energy: 29.205079 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 = 0.0056, V2^2 = 0.9944
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (Ag ) B 0.4970
1 (B2u) A 3 (Ag ) B -0.0648
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 27 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 4 (-) B3u R^2 = 1.59207e-12
Total energy: -13.4117328119 a.u.
Excitation energy: 29.827571 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 = 0.0016, V2^2 = 0.9984
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 2 (B3u) A 2 (Ag ) B -0.4993
1 (B2u) A 2 (B3u) B 0.0341
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 28 (B3g) [converged]
----------------------------------------------------------------------------
Term symbol: 4 (-) B1u R^2 = 1.57068e-12
Total energy: -13.4117328101 a.u.
Excitation energy: 29.827571 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 = 0.0016, V2^2 = 0.9984
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 2 (B1u) A 2 (Ag ) B 0.4993
1 (B2u) A 2 (B1u) B -0.0341
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 29 (B3u) [converged]
----------------------------------------------------------------------------
Term symbol: 4 (-) B1g R^2 = 1.04836e-13
Total energy: -13.3579188412 a.u.
Excitation energy: 31.291923 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 = 0.0052, V2^2 = 0.9948
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B3u) B -0.4985
2 (Ag ) A 2 (B3u) B -0.0675
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 30 (B1u) [converged]
----------------------------------------------------------------------------
Term symbol: 4 (-) B3g R^2 = 1.06562e-13
Total energy: -13.3579188391 a.u.
Excitation energy: 31.291923 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 = 0.0052, V2^2 = 0.9948
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B1u) B -0.4985
2 (Ag ) A 2 (B1u) B -0.0675
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 31 (Au) [converged]
----------------------------------------------------------------------------
Term symbol: 3 (-) B2g R^2 = 1.04429e-15
Total energy: -13.3543708783 a.u.
Excitation energy: 31.388468 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 (B1u) B -0.5000
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 32 (B2u) [converged]
----------------------------------------------------------------------------
Term symbol: 9 (-) Ag R^2 = 1.83545e-08
Total energy: -13.3543708781 a.u.
Excitation energy: 31.388468 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 0.3536
2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (B1u) B -0.3536
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 33 (Au) [converged]
----------------------------------------------------------------------------
Term symbol: 4 (-) B2g R^2 = 9.65523e-16
Total energy: -13.3543708780 a.u.
Excitation energy: 31.388468 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 (B1u) A 2 (B3u) B -0.5000
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 34 (B2u) [converged]
----------------------------------------------------------------------------
Term symbol: 10 (-) Ag R^2 = 1.97974e-11
Total energy: -13.3449251680 a.u.
Excitation energy: 31.645499 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 = 0.0105, V2^2 = 0.9895
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (B1u) B 0.3417
2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (B3u) B 0.3417
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 35 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 5 (-) B3u R^2 = 5.33578e-13
Total energy: -13.3438310581 a.u.
Excitation energy: 31.675271 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 3 (Ag ) A 1 (B3u) B 0.4460
2 (Ag ) A 1 (B2u) A 1 (B3u) A 3 (Ag ) B -0.2257
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 36 (B3g) [converged]
----------------------------------------------------------------------------
Term symbol: 5 (-) B1u R^2 = 1.08918e-12
Total energy: -13.3438310560 a.u.
Excitation energy: 31.675272 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 3 (Ag ) A 1 (B1u) B -0.4460
2 (Ag ) A 1 (B2u) A 1 (B1u) A 3 (Ag ) B 0.2257
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 37 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 6 (-) B3u R^2 = 1.30055e-12
Total energy: -13.3359388225 a.u.
Excitation energy: 31.890030 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 = 0.0083, V2^2 = 0.9917
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 1 (B3u) A 3 (Ag ) B 0.4444
2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B3u) B 0.2240
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 38 (B3g) [converged]
----------------------------------------------------------------------------
Term symbol: 6 (-) B1u R^2 = 5.13303e-12
Total energy: -13.3359388206 a.u.
Excitation energy: 31.890030 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 = 0.0083, V2^2 = 0.9917
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 1 (B1u) A 3 (Ag ) B -0.4444
2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B1u) B -0.2240
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 39 (B2u) [converged]
----------------------------------------------------------------------------
Term symbol: 11 (-) Ag R^2 = 7.31060e-12
Total energy: -13.3226763684 a.u.
Excitation energy: 32.250920 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 = 0.0071, V2^2 = 0.9929
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B2u) B -0.4467
2 (Ag ) A 1 (B2u) A 2 (B3u) A 1 (B3u) B 0.1513
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 40 (B3u) [converged]
----------------------------------------------------------------------------
Term symbol: 5 (-) B1g R^2 = 4.95220e-14
Total energy: -13.3208850649 a.u.
Excitation energy: 32.299664 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 = 0.0005, V2^2 = 0.9995
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (B2u) B -0.4997
2 (Ag ) A 2 (B3u) B -0.0230
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 41 (B1u) [converged]
----------------------------------------------------------------------------
Term symbol: 5 (-) B3g R^2 = 3.15290e-14
Total energy: -13.3208850630 a.u.
Excitation energy: 32.299664 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 = 0.0005, V2^2 = 0.9995
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (B2u) B -0.4997
2 (Ag ) A 2 (B1u) B -0.0230
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 42 (Au) [converged]
----------------------------------------------------------------------------
Term symbol: 5 (-) B2g R^2 = 1.13648e-15
Total energy: -13.3197377347 a.u.
Excitation energy: 32.330884 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 (B1u) A 1 (B3u) B 0.5000
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 43 (Au) [converged]
----------------------------------------------------------------------------
Term symbol: 6 (-) B2g R^2 = 1.17903e-15
Total energy: -13.3197377344 a.u.
Excitation energy: 32.330884 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 (B1u) B 0.5000
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 44 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 6 (-) B2u R^2 = 2.97492e-15
Total energy: -13.3086997804 a.u.
Excitation energy: 32.631242 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 3 (Ag ) A 1 (B2u) B 0.4987
1 (B2u) A 2 (B2u) B -0.0549
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 45 (B3u) [converged]
----------------------------------------------------------------------------
Term symbol: 6 (-) B1g R^2 = 2.45405e-14
Total energy: -13.2867861604 a.u.
Excitation energy: 33.227542 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
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 2 (B3u) A 1 (B2u) B -0.5000
2 (Ag ) A 2 (B3u) B -0.0102
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 46 (B1u) [converged]
----------------------------------------------------------------------------
Term symbol: 6 (-) B3g R^2 = 1.35169e-14
Total energy: -13.2867861586 a.u.
Excitation energy: 33.227542 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
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 2 (B1u) A 1 (B2u) B 0.5000
2 (Ag ) A 2 (B1u) B 0.0102
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 47 (B3u) [converged]
----------------------------------------------------------------------------
Term symbol: 7 (-) B1g R^2 = 1.76929e-13
Total energy: -13.0063025884 a.u.
Excitation energy: 40.859888 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 = 0.0020, V2^2 = 0.9980
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (B3u) B -0.4995
2 (Ag ) A 2 (B3u) B -0.0325
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 48 (B1u) [converged]
----------------------------------------------------------------------------
Term symbol: 7 (-) B3g R^2 = 2.49328e-14
Total energy: -13.0063025868 a.u.
Excitation energy: 40.859888 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 = 0.0020, V2^2 = 0.9980
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (B1u) B -0.4995
2 (Ag ) A 2 (B1u) B -0.0325
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 49 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 7 (-) B2u R^2 = 5.47262e-15
Total energy: -12.9934660345 a.u.
Excitation energy: 41.209189 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 = 0.0019, V2^2 = 0.9981
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 2 (B2u) A 3 (Ag ) B 0.4987
2 (Ag ) A 2 (Ag ) B 0.0354
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 50 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 7 (-) B3u R^2 = 2.75854e-12
Total energy: -12.9903815865 a.u.
Excitation energy: 41.293121 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 = 0.0015, V2^2 = 0.9985
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B3u) B 0.4992
1 (B2u) A 1 (B3u) B -0.0281
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 51 (B3g) [converged]
----------------------------------------------------------------------------
Term symbol: 7 (-) B1u R^2 = 1.77357e-12
Total energy: -12.9903815849 a.u.
Excitation energy: 41.293121 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 = 0.0015, V2^2 = 0.9985
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B1u) B -0.4992
1 (B2u) A 1 (B1u) B 0.0281
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 52 (Au) [converged]
----------------------------------------------------------------------------
Term symbol: 7 (-) B2g R^2 = 1.29637e-15
Total energy: -12.9672515973 a.u.
Excitation energy: 41.922520 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 2 (B1u) B -0.5000
2 (Ag ) A 1 (B2u) A 2 (B1u) A 2 (B3u) B 0.0000
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 53 (Au) [converged]
----------------------------------------------------------------------------
Term symbol: 8 (-) B2g R^2 = 1.06089e-15
Total energy: -12.9672515970 a.u.
Excitation energy: 41.922520 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 (B1u) A 2 (B3u) B 0.5000
2 (Ag ) A 1 (B2u) A 2 (B3u) A 2 (B1u) B 0.0000
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 54 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 8 (-) B2u R^2 = 4.06130e-15
Total energy: -12.9566213139 a.u.
Excitation energy: 42.211784 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 = 0.0022, V2^2 = 0.9978
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B2u) B 0.4987
1 (B2u) A 2 (B2u) B -0.0312
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 55 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 8 (-) B3u R^2 = 1.75967e-12
Total energy: -12.9533929374 a.u.
Excitation energy: 42.299633 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 = 0.0010, V2^2 = 0.9990
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 2 (B3u) A 3 (Ag ) B 0.4994
1 (B2u) A 2 (B3u) B -0.0295
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 56 (B3g) [converged]
----------------------------------------------------------------------------
Term symbol: 8 (-) B1u R^2 = 2.22786e-12
Total energy: -12.9533929356 a.u.
Excitation energy: 42.299633 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 = 0.0010, V2^2 = 0.9990
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 2 (B1u) A 3 (Ag ) B -0.4994
1 (B2u) A 2 (B1u) B 0.0295
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 57 (B3u) [converged]
----------------------------------------------------------------------------
Term symbol: 8 (-) B1g R^2 = 4.74241e-14
Total energy: -12.9339742770 a.u.
Excitation energy: 42.828042 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
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 2 (B3u) A 2 (B2u) B -0.5000
2 (Ag ) A 2 (B3u) B -0.0097
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 58 (B1u) [converged]
----------------------------------------------------------------------------
Term symbol: 8 (-) B3g R^2 = 2.25771e-14
Total energy: -12.9339742752 a.u.
Excitation energy: 42.828042 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
-----------------------------------------------------------
2 (Ag ) A 1 (B2u) A 2 (B1u) A 2 (B2u) B 0.5000
2 (Ag ) A 2 (B1u) B 0.0097
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 59 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 9 (-) B2u R^2 = 2.83381e-11
Total energy: -10.2712100851 a.u.
Excitation energy: 115.285540 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 = 0.9771, V2^2 = 0.0229
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (Ag ) A 2 (Ag ) B -0.9303
1 (Ag ) A 3 (Ag ) B -0.3341
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 60 (B3u) [converged]
----------------------------------------------------------------------------
Term symbol: 9 (-) B1g R^2 = 4.80906e-11
Total energy: -10.1402484901 a.u.
Excitation energy: 118.849187 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 = 0.9769, V2^2 = 0.0231
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (Ag ) A 1 (B3u) B -0.8161
1 (Ag ) A 2 (B3u) B -0.5575
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 61 (B1u) [converged]
----------------------------------------------------------------------------
Term symbol: 9 (-) B3g R^2 = 4.23845e-11
Total energy: -10.1402484892 a.u.
Excitation energy: 118.849187 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 = 0.9769, V2^2 = 0.0231
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (Ag ) A 1 (B1u) B 0.8161
1 (Ag ) A 2 (B1u) B 0.5575
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 62 (B3u) [converged]
----------------------------------------------------------------------------
Term symbol: 10 (-) B1g R^2 = 7.43126e-11
Total energy: -9.8198277506 a.u.
Excitation energy: 127.568278 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 = 0.9498, V2^2 = 0.0502
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (Ag ) A 2 (B3u) B 0.8151
1 (Ag ) A 1 (B3u) B -0.5342
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 63 (B1u) [converged]
----------------------------------------------------------------------------
Term symbol: 10 (-) B3g R^2 = 1.37632e-10
Total energy: -9.8198277478 a.u.
Excitation energy: 127.568278 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 = 0.9498, V2^2 = 0.0502
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (Ag ) A 2 (B1u) B -0.8151
1 (Ag ) A 1 (B1u) B 0.5342
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 64 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 10 (-) B2u R^2 = 1.92062e-09
Total energy: -9.7429128373 a.u.
Excitation energy: 129.661240 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 = 0.9401, V2^2 = 0.0599
Important amplitudes:
occ i occ j vir a vir b v
-----------------------------------------------------------
1 (Ag ) A 3 (Ag ) B -0.9191
1 (Ag ) A 2 (Ag ) B 0.3088
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 65 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 9 (-) B3u R^2 = 1.98917e-11
Total energy: -9.4424310273 a.u.
Excitation energy: 137.837765 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 0.5000
1 (B2u) A 2 (B3u) B -0.0014
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 66 (B3g) [converged]
----------------------------------------------------------------------------
Term symbol: 9 (-) B1u R^2 = 2.39323e-11
Total energy: -9.4424310254 a.u.
Excitation energy: 137.837765 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 0.5000
1 (B2u) A 2 (B1u) B -0.0014
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 67 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 10 (-) B3u R^2 = 8.79043e-12
Total energy: -9.4022705035 a.u.
Excitation energy: 138.930589 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 (B2u) A 1 (Ag ) B 2 (Ag ) B 1 (B3u) B 0.5000
1 (B2u) A 2 (B3u) B -0.0016
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 68 (B3g) [converged]
----------------------------------------------------------------------------
Term symbol: 10 (-) B1u R^2 = 9.47656e-12
Total energy: -9.4022705014 a.u.
Excitation energy: 138.930589 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 (B2u) A 1 (Ag ) B 2 (Ag ) B 1 (B1u) B 0.5000
1 (B2u) A 2 (B1u) B -0.0016
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 69 (Au) [converged]
----------------------------------------------------------------------------
Term symbol: 9 (-) B2g R^2 = 1.03064e-15
Total energy: -9.3490023018 a.u.
Excitation energy: 140.380090 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 1 (B3u) B 0.5000
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 70 (Au) [converged]
----------------------------------------------------------------------------
Term symbol: 10 (-) B2g R^2 = 8.06973e-17
Total energy: -9.3490023016 a.u.
Excitation energy: 140.380090 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 1 (B1u) B -0.5000
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 71 (B2g) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) Au R^2 = 7.14175e-16
Total energy: -9.1967230732 a.u.
Excitation energy: 144.523819 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 2 (Ag ) A 1 (B1u) A 1 (B3u) B 0.5000
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 72 (B2g) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) Au R^2 = 8.06973e-17
Total energy: -9.1967230730 a.u.
Excitation energy: 144.523819 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 2 (Ag ) A 1 (B3u) A 1 (B1u) B -0.5000
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 73 (B2g) [converged]
----------------------------------------------------------------------------
Term symbol: 3 (-) Au R^2 = 9.51666e-16
Total energy: -9.1565591816 a.u.
Excitation energy: 145.616734 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 (Ag ) B 1 (B1u) B 1 (B3u) B -0.5000
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 74 (B2g) [converged]
----------------------------------------------------------------------------
Term symbol: 4 (-) Au R^2 = 8.06973e-17
Total energy: -8.8442369359 a.u.
Excitation energy: 154.115455 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 2 (Ag ) A 1 (B3u) A 2 (B1u) B 0.5000
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 75 (B2g) [converged]
----------------------------------------------------------------------------
Term symbol: 5 (-) Au R^2 = 9.51040e-16
Total energy: -8.8442369356 a.u.
Excitation energy: 154.115455 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 2 (Ag ) A 1 (B1u) A 2 (B3u) B -0.5000
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 76 (B2g) [converged]
----------------------------------------------------------------------------
Term symbol: 6 (-) Au R^2 = 3.40024e-16
Total energy: -8.8096037922 a.u.
Excitation energy: 155.057870 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 2 (Ag ) A 2 (B1u) A 1 (B3u) B 0.5000
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 77 (B2g) [converged]
----------------------------------------------------------------------------
Term symbol: 7 (-) Au R^2 = 6.33200e-16
Total energy: -8.8096037919 a.u.
Excitation energy: 155.057870 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 2 (Ag ) A 2 (B3u) A 1 (B1u) B -0.5000
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 78 (B2g) [converged]
----------------------------------------------------------------------------
Term symbol: 8 (-) Au R^2 = 2.49722e-15
Total energy: -8.8040730445 a.u.
Excitation energy: 155.208370 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 (Ag ) B 2 (B1u) B 1 (B3u) B -0.5000
2 (Ag ) A 1 (Ag ) B 1 (B1u) B 2 (B3u) B -0.0000
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 79 (B2g) [converged]
----------------------------------------------------------------------------
Term symbol: 9 (-) Au R^2 = 2.49723e-15
Total energy: -8.8040730439 a.u.
Excitation energy: 155.208370 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 (Ag ) B 1 (B1u) B 2 (B3u) B -0.5000
2 (Ag ) A 1 (Ag ) B 2 (B1u) B 1 (B3u) B 0.0000
-----------------------------------------------------------
----------------------------------------------------------------------------
Excited state 80 (B2g) [converged]
----------------------------------------------------------------------------
Term symbol: 10 (-) Au R^2 = 3.41771e-16
Total energy: -4.7987044678 a.u.
Excitation energy: 264.199992 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 (Ag ) B 1 (B1u) B 1 (B3u) B 0.5000
-----------------------------------------------------------
----------------------------------------------------------------------------
--------------------------------------------------------------------------------
Time of ADC calculation: CPU 6.42 s wall 6.79 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\TueNov311:21:542020TueNov311:21:542020\0\\#,HF,6-31G,\\0,3\Be\\HF=-14.5065505\\@
Total job time: 14.36s(wall), 10.10s(cpu)
Tue Nov 3 11:21:54 2020
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
remove work dirs /mnt/beegfs/tmpdir/qchem39554.0 -- /mnt/beegfs/tmpdir/qchem39554.-1
rm -rf /mnt/beegfs/tmpdir/qchem39554
Reference in New Issue Copy Permalink