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 = 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 : 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 : 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 : 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 : 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 : 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 : 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 : 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 : 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 : 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 : 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 : 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 : 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 : 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 : 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 : 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 : 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 : 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 : 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 : 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 : 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. * * * *************************************************************