Running Job 1 of 1 h2_3.45.inp qchem h2_3.45.inp_18606.0 /mnt/beegfs/tmpdir/qchem18606/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.45.inp_18606.0 /mnt/beegfs/tmpdir/qchem18606/ 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 Jan 22 16:35:22 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem18606// 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: 4 NElect 2 Mult 3 Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment SF-TDDFT $end $molecule 0 3 H 0 0 0 H 0 0 3.45 $end $rem JOBTYPE = sp METHOD = BHHLYP BASIS = CC-PVQZ 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 $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 H 0.0000000000 0.0000000000 -1.7250000000 2 H 0.0000000000 0.0000000000 1.7250000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.15338470 hartrees There are 2 alpha and 0 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 cc-pVQZ There are 20 shells and 70 basis functions Total QAlloc Memory Limit 5000 MB Mega-Array Size 188 MB MEM_STATIC part 192 MB Distance Matrix (Angstroms) H ( 1) H ( 2) 3.450000 A cutoff of 1.0D-12 yielded 195 shell pairs There are 2353 function pairs Smallest overlap matrix eigenvalue = 1.78E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000006 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 0.090382 electrons ----------------------------------------------------------------------- General SCF calculation program by Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, Bang C. Huynh ----------------------------------------------------------------------- Exchange: 0.5000 Hartree-Fock + 0.5000 B88 Correlation: 1.0000 LYP 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 0.0867918726 7.05e-04 2 -0.9733950350 7.96e-03 3 -0.9745084855 7.74e-03 4 -0.9953413901 1.61e-03 5 -0.9970907340 4.07e-05 6 -0.9970909186 2.76e-05 7 -0.9970914896 1.76e-06 8 -0.9970914914 3.43e-08 9 -0.9970914914 1.29e-09 10 -0.9970914914 2.83e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.28s wall 1.00s = 2.000000000 SCF energy in the final basis set = -0.9970914914 Total energy in the final basis set = -0.9970914914 Q-Chem warning in module 0, line 198: OriOrb: Failure to resolve orbital degeneracies. Spin-flip DFT calculation will be performed CIS energy converged when residual is below 10e- 6 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 20 0.044483 0.004357 2 0 20 0.001413 0.000140 3 10 10 0.000025 0.000003 4 20 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 4.8539 Total energy for state 1: -0.81871360 au : 0.0375 S( 1) --> S( 2) amplitude = 0.6033 alpha S( 1) --> V( 2) amplitude = -0.1713 alpha S( 2) --> S( 1) amplitude = 0.7505 alpha S( 2) --> V( 1) amplitude = 0.2015 alpha Excited state 2: excitation energy (eV) = 4.8966 Total energy for state 2: -0.81714355 au : 1.9621 S( 1) --> S( 1) amplitude = 0.7048 alpha S( 1) --> V( 1) amplitude = 0.1959 alpha S( 2) --> S( 2) amplitude = 0.6554 alpha S( 2) --> V( 2) amplitude = -0.1797 alpha Excited state 3: excitation energy (eV) = 9.6229 Total energy for state 3: -0.64345678 au : 0.2109 S( 1) --> S( 1) amplitude = -0.6938 alpha S( 2) --> S( 2) amplitude = 0.7146 alpha Excited state 4: excitation energy (eV) = 9.6789 Total energy for state 4: -0.64140002 au : 0.2052 S( 1) --> S( 2) amplitude = 0.7552 alpha S( 2) --> S( 1) amplitude = -0.6452 alpha Excited state 5: excitation energy (eV) = 14.5534 Total energy for state 5: -0.46226252 au : 0.9514 S( 1) --> S( 2) amplitude = -0.2534 alpha S( 1) --> V( 2) amplitude = -0.5806 alpha S( 2) --> V( 1) amplitude = 0.7525 alpha Excited state 6: excitation energy (eV) = 14.5868 Total energy for state 6: -0.46103563 au : 1.0224 S( 1) --> V( 1) amplitude = 0.6908 alpha S( 2) --> S( 2) amplitude = -0.2411 alpha S( 2) --> V( 2) amplitude = -0.6558 alpha Excited state 7: excitation energy (eV) = 17.5967 Total energy for state 7: -0.35042366 au : 0.8599 S( 1) --> V( 2) amplitude = 0.7001 alpha S( 1) --> V( 8) amplitude = 0.1989 alpha S( 2) --> V( 1) amplitude = 0.5662 alpha S( 2) --> V( 3) amplitude = 0.3858 alpha Excited state 8: excitation energy (eV) = 17.5995 Total energy for state 8: -0.35032239 au : 0.8459 S( 1) --> V( 1) amplitude = 0.6457 alpha S( 1) --> V( 3) amplitude = 0.3299 alpha S( 2) --> V( 2) amplitude = 0.6583 alpha S( 2) --> V( 8) amplitude = 0.2001 alpha Excited state 9: excitation energy (eV) = 19.2496 Total energy for state 9: -0.28968111 au : 1.0000 S( 1) --> V( 6) amplitude = 0.6436 alpha S( 2) --> V( 4) amplitude = 0.7643 alpha Excited state 10: excitation energy (eV) = 19.2496 Total energy for state 10: -0.28968111 au : 1.0000 S( 1) --> V( 7) amplitude = 0.6436 alpha S( 2) --> V( 5) amplitude = 0.7643 alpha Excited state 11: excitation energy (eV) = 19.2780 Total energy for state 11: -0.28863760 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7078 alpha S( 2) --> V( 6) amplitude = 0.7052 alpha Excited state 12: excitation energy (eV) = 19.2780 Total energy for state 12: -0.28863760 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7078 alpha S( 2) --> V( 7) amplitude = 0.7052 alpha Excited state 13: excitation energy (eV) = 19.6676 Total energy for state 13: -0.27432152 au : 0.9662 S( 1) --> V( 2) amplitude = -0.3664 alpha S( 1) --> V( 8) amplitude = 0.3145 alpha S( 2) --> V( 1) amplitude = -0.2335 alpha S( 2) --> V( 3) amplitude = 0.8425 alpha Excited state 14: excitation energy (eV) = 19.8286 Total energy for state 14: -0.26840337 au : 0.9720 S( 1) --> V( 1) amplitude = -0.2295 alpha S( 1) --> V( 3) amplitude = 0.8448 alpha S( 2) --> V( 2) amplitude = -0.3115 alpha S( 2) --> V( 8) amplitude = 0.3656 alpha Excited state 15: excitation energy (eV) = 23.2249 Total energy for state 15: -0.14359149 au : 1.0000 S( 1) --> V( 4) amplitude = -0.7058 alpha S( 2) --> V( 6) amplitude = 0.7083 alpha Excited state 16: excitation energy (eV) = 23.2249 Total energy for state 16: -0.14359149 au : 1.0000 S( 1) --> V( 5) amplitude = -0.7058 alpha S( 2) --> V( 7) amplitude = 0.7083 alpha Excited state 17: excitation energy (eV) = 23.2550 Total energy for state 17: -0.14248530 au : 1.0000 S( 1) --> V( 6) amplitude = 0.7648 alpha S( 2) --> V( 4) amplitude = -0.6442 alpha Excited state 18: excitation energy (eV) = 23.2550 Total energy for state 18: -0.14248530 au : 1.0000 S( 1) --> V( 7) amplitude = 0.7648 alpha S( 2) --> V( 5) amplitude = -0.6442 alpha Excited state 19: excitation energy (eV) = 24.0407 Total energy for state 19: -0.11361331 au : 0.9972 S( 1) --> V( 3) amplitude = -0.4110 alpha S( 2) --> V( 8) amplitude = 0.9069 alpha Excited state 20: excitation energy (eV) = 24.2608 Total energy for state 20: -0.10552499 au : 0.9963 S( 1) --> V( 8) amplitude = 0.9258 alpha S( 2) --> V( 3) amplitude = -0.3665 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.81s System time 0.00s Wall time 1.05s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3904 -0.3788 -- Virtual -- 0.1815 0.2162 0.3653 0.3969 0.3969 0.4088 0.4088 0.4798 1.0294 1.0299 1.6376 1.6930 1.6930 1.7132 1.7132 1.8052 1.9331 1.9332 1.9333 1.9333 1.9334 1.9334 1.9338 1.9338 1.9348 1.9506 2.8737 2.9036 4.2058 4.2544 4.2544 4.2750 4.2750 4.3782 5.8647 5.8648 5.8652 5.8652 5.8652 5.8652 5.8652 5.8652 5.8653 5.8653 5.8653 5.8653 5.8653 5.8653 7.8854 7.8854 7.8855 7.8855 7.8856 7.8856 7.8858 7.8858 7.8859 7.8895 9.3209 9.3391 9.4279 9.4512 9.4512 9.4615 9.4615 9.5125 22.0404 22.3453 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 H -0.000000 1.000000 2 H -0.000000 1.000000 -------------------------------------------------------- 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 -2.7563 XY -0.0000 YY -2.7563 XZ 0.0000 YZ -0.0000 ZZ -2.7925 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 -3.5885 XXXY -0.0000 XXYY -1.1962 XYYY -0.0000 YYYY -3.5885 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -9.4186 XYZZ -0.0000 YYZZ -9.4186 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -53.0708 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:35:242021FriJan2216:35:242021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.45\\\@ Total job time: 2.63s(wall), 2.20s(cpu) Fri Jan 22 16:35:24 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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