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Running Job 1 of 1 be_lc_wpbe08.inp
qchem be_lc_wpbe08.inp_2898.0 /mnt/beegfs/tmpdir/qchem2898/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s be_lc_wpbe08.inp_2898.0 /mnt/beegfs/tmpdir/qchem2898/
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 Fri Feb 26 13:13:26 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem2898//
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-LC-wPBE08
$end
$molecule
0 3
Be 0 0 0
$end
$rem
JOBTYPE = sp
METHOD = LC-wPBE08
BASIS = 6-31G
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
RPA = FALSE
N_FROZEN_CORE = 0
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 Be 0.0000000000 0.0000000000 0.0000000000
----------------------------------------------------------------
Molecular Point Group Kh NOp =***
Largest Abelian Subgroup D2h NOp = 1
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 QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
A cutoff of 1.0D-12 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
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
-----------------------------------------------------------------------
Exchange: wPBE + LR-HF Correlation: PBE
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -14.6329581185 5.67e-03
2 -14.5384345037 7.41e-03
3 -14.5445390709 5.20e-03
4 -14.5502316312 4.53e-04
5 -14.5502676260 9.07e-05
6 -14.5502693292 1.52e-05
7 -14.5502693712 3.55e-06
8 -14.5502693736 9.00e-09
9 -14.5502693736 3.26e-11 Convergence criterion met
---------------------------------------
SCF time: CPU 0.11s wall 0.00s
<S^2> = 2.000000005
SCF energy in the final basis set = -14.5502693736
Total energy in the final basis set = -14.5502693736
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 16 4 0.047374 0.011871
2 20 0 0.000000 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 0.1948
Total energy for state 1: -14.54310931 au
<S**2> : 0.0141
S( 2) --> S( 1) amplitude = 0.9929 alpha
Excited state 2: excitation energy (eV) = 3.5834
Total energy for state 2: -14.41858174 au
<S**2> : 1.0000
S( 2) --> V( 1) amplitude = 0.9877 alpha
S( 2) --> V( 4) amplitude = 0.1563 alpha
Excited state 3: excitation energy (eV) = 3.5834
Total energy for state 3: -14.41858174 au
<S**2> : 1.0000
S( 2) --> S( 2) amplitude = 0.9877 alpha
S( 2) --> V( 3) amplitude = 0.1563 alpha
Excited state 4: excitation energy (eV) = 3.6291
Total energy for state 4: -14.41690356 au
<S**2> : 1.7197
S( 1) --> S( 1) amplitude = 0.9105 alpha
S( 2) --> V( 2) amplitude = 0.4061 alpha
Excited state 5: excitation energy (eV) = 6.0990
Total energy for state 5: -14.32613601 au
<S**2> : 0.2866
S( 1) --> S( 1) amplitude = -0.4068 alpha
S( 2) --> V( 2) amplitude = 0.9046 alpha
Excited state 6: excitation energy (eV) = 7.2829
Total energy for state 6: -14.28262693 au
<S**2> : 1.0000
S( 1) --> V( 1) amplitude = 0.9861 alpha
S( 1) --> V( 4) amplitude = 0.1660 alpha
Excited state 7: excitation energy (eV) = 7.2829
Total energy for state 7: -14.28262693 au
<S**2> : 1.0000
S( 1) --> S( 2) amplitude = 0.9861 alpha
S( 1) --> V( 3) amplitude = 0.1660 alpha
Excited state 8: excitation energy (eV) = 9.6661
Total energy for state 8: -14.19504786 au
<S**2> : 0.0729
S( 1) --> V( 2) amplitude = 0.9847 alpha
Excited state 9: excitation energy (eV) = 11.4014
Total energy for state 9: -14.13127501 au
<S**2> : 1.0000
S( 2) --> V( 1) amplitude = -0.1563 alpha
S( 2) --> V( 4) amplitude = 0.9877 alpha
Excited state 10: excitation energy (eV) = 11.4014
Total energy for state 10: -14.13127501 au
<S**2> : 1.0000
S( 2) --> S( 2) amplitude = -0.1563 alpha
S( 2) --> V( 3) amplitude = 0.9877 alpha
Excited state 11: excitation energy (eV) = 13.3400
Total energy for state 11: -14.06003201 au
<S**2> : 1.0056
S( 1) --> V( 6) amplitude = -0.1749 alpha
S( 2) --> V( 5) amplitude = 0.9764 alpha
Excited state 12: excitation energy (eV) = 13.9697
Total energy for state 12: -14.03689356 au
<S**2> : 0.9841
S( 1) --> V( 5) amplitude = -0.2254 alpha
S( 2) --> V( 6) amplitude = 0.9717 alpha
Excited state 13: excitation energy (eV) = 15.1802
Total energy for state 13: -13.99240664 au
<S**2> : 1.0000
S( 1) --> V( 1) amplitude = -0.1660 alpha
S( 1) --> V( 4) amplitude = 0.9861 alpha
Excited state 14: excitation energy (eV) = 15.1802
Total energy for state 14: -13.99240663 au
<S**2> : 1.0000
S( 1) --> S( 2) amplitude = -0.1660 alpha
S( 1) --> V( 3) amplitude = 0.9861 alpha
Excited state 15: excitation energy (eV) = 17.7406
Total energy for state 15: -13.89831343 au
<S**2> : 0.9290
S( 1) --> V( 5) amplitude = 0.9635 alpha
S( 2) --> V( 6) amplitude = 0.2259 alpha
Excited state 16: excitation energy (eV) = 18.1865
Total energy for state 16: -13.88192850 au
<S**2> : 0.9881
S( 1) --> V( 6) amplitude = 0.9818 alpha
S( 2) --> V( 5) amplitude = 0.1726 alpha
Excited state 17: excitation energy (eV) = 104.7488
Total energy for state 17: -10.70082206 au
<S**2> : 1.0302
D( 1) --> S( 1) amplitude = 0.9923
Excited state 18: excitation energy (eV) = 108.1154
Total energy for state 18: -10.57710316 au
<S**2> : 2.0000
D( 1) --> V( 1) amplitude = 0.9631
D( 1) --> V( 4) amplitude = 0.2690
Excited state 19: excitation energy (eV) = 108.1154
Total energy for state 19: -10.57710316 au
<S**2> : 2.0000
D( 1) --> S( 2) amplitude = 0.9631
D( 1) --> V( 3) amplitude = 0.2690
Excited state 20: excitation energy (eV) = 110.1511
Total energy for state 20: -10.50228971 au
<S**2> : 1.1213
D( 1) --> V( 2) amplitude = 0.9743
D( 1) --> V( 5) amplitude = 0.2253
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.02s
System time 0.00s
Wall time 0.48s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-4.1591 -0.3869 -0.2388
-- Virtual --
0.0281 0.0281 0.3617 0.3846 0.3846 0.3923
Beta MOs
-- Occupied --
-4.1401
-- Virtual --
0.0645 0.1693 0.1693 0.2693 0.4323 0.4323 0.5034 0.5282
--------------------------------------------------------------
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 -5.8137 XY -0.0000 YY -10.5309
XZ -0.0000 YZ -0.0000 ZZ -5.8137
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 -11.2024 XXXY -0.0000 XXYY -6.6602
XYYY -0.0000 YYYY -28.7590 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -3.7341 XYZZ -0.0000 YYZZ -6.6602
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -11.2024
-----------------------------------------------------------------
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\ProcedureUnspecified\6-31G\e1(3)\emonino\FriFeb2613:13:282021FriFeb2613:13:282021\0\\#,ProcedureUnspecified,6-31G,\\0,3\Be\\\@
Total job time: 2.37s(wall), 0.21s(cpu)
Fri Feb 26 13:13:28 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
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