Running Job 1 of 1 h2_3.70.inp qchem h2_3.70.inp_20884.0 /mnt/beegfs/tmpdir/qchem20884/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.70.inp_20884.0 /mnt/beegfs/tmpdir/qchem20884/ 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 16:35:38 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem20884// 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 3.70 $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 -1.8500000000 2 H 0.0000000000 0.0000000000 1.8500000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.14302087 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) 3.700000 A cutoff of 1.0D-12 yielded 186 shell pairs There are 2221 function pairs Smallest overlap matrix eigenvalue = 1.79E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000007 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 0.0773261294 6.95e-04 2 -0.9740763710 7.92e-03 3 -0.9751628076 7.70e-03 4 -0.9956884525 1.52e-03 5 -0.9972311961 5.11e-05 6 -0.9972317352 2.62e-05 7 -0.9972322336 1.71e-06 8 -0.9972322353 2.33e-08 9 -0.9972322353 2.43e-09 10 -0.9972322353 2.54e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.19s wall 1.00s = 2.000000000 SCF energy in the final basis set = -0.9972322353 Total energy in the final basis set = -0.9972322353 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 0.043548 0.004328 2 0 20 0.001377 0.000140 3 10 10 0.000023 0.000003 4 20 0 0.000002 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 4.8711 Total energy for state 1: -0.81822360 au : 0.0372 S( 1) --> S( 2) amplitude = 0.6251 alpha S( 1) --> V( 2) amplitude = -0.1716 alpha S( 2) --> S( 1) amplitude = 0.7311 alpha S( 2) --> V( 1) amplitude = 0.2055 alpha Excited state 2: excitation energy (eV) = 4.8934 Total energy for state 2: -0.81740451 au : 1.9625 S( 1) --> S( 1) amplitude = 0.6992 alpha S( 1) --> V( 1) amplitude = 0.2010 alpha S( 2) --> S( 2) amplitude = 0.6604 alpha S( 2) --> V( 2) amplitude = -0.1772 alpha Excited state 3: excitation energy (eV) = 9.7346 Total energy for state 3: -0.63949328 au : 0.2152 S( 1) --> S( 1) amplitude = -0.6995 alpha S( 2) --> S( 2) amplitude = 0.7097 alpha Excited state 4: excitation energy (eV) = 9.7648 Total energy for state 4: -0.63838109 au : 0.2104 S( 1) --> S( 2) amplitude = 0.7382 alpha S( 2) --> S( 1) amplitude = -0.6668 alpha Excited state 5: excitation energy (eV) = 14.4756 Total energy for state 5: -0.46526428 au : 0.9475 S( 1) --> S( 2) amplitude = -0.2515 alpha S( 1) --> V( 2) amplitude = -0.5680 alpha S( 2) --> V( 1) amplitude = 0.7619 alpha Excited state 6: excitation energy (eV) = 14.5125 Total energy for state 6: -0.46390768 au : 1.0168 S( 1) --> V( 1) amplitude = 0.7233 alpha S( 2) --> S( 2) amplitude = -0.2433 alpha S( 2) --> V( 2) amplitude = -0.6186 alpha Excited state 7: excitation energy (eV) = 17.6603 Total energy for state 7: -0.34822897 au : 0.8509 S( 1) --> V( 1) amplitude = 0.6094 alpha S( 1) --> V( 3) amplitude = 0.3065 alpha S( 2) --> V( 2) amplitude = 0.6969 alpha S( 2) --> V( 8) amplitude = -0.2200 alpha Excited state 8: excitation energy (eV) = 17.6822 Total energy for state 8: -0.34742504 au : 0.8601 S( 1) --> V( 2) amplitude = 0.7253 alpha S( 1) --> V( 8) amplitude = -0.2172 alpha S( 2) --> V( 1) amplitude = 0.5577 alpha S( 2) --> V( 3) amplitude = 0.3388 alpha Excited state 9: excitation energy (eV) = 19.2703 Total energy for state 9: -0.28906016 au : 1.0000 S( 1) --> V( 6) amplitude = 0.6711 alpha S( 2) --> V( 4) amplitude = 0.7402 alpha Excited state 10: excitation energy (eV) = 19.2703 Total energy for state 10: -0.28906016 au : 1.0000 S( 1) --> V( 7) amplitude = 0.6711 alpha S( 2) --> V( 5) amplitude = 0.7402 alpha Excited state 11: excitation energy (eV) = 19.2796 Total energy for state 11: -0.28872026 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7009 alpha S( 2) --> V( 6) amplitude = 0.7120 alpha Excited state 12: excitation energy (eV) = 19.2796 Total energy for state 12: -0.28872026 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7009 alpha S( 2) --> V( 7) amplitude = 0.7120 alpha Excited state 13: excitation energy (eV) = 19.9633 Total energy for state 13: -0.26359274 au : 0.9641 S( 1) --> V( 2) amplitude = -0.3360 alpha S( 1) --> V( 8) amplitude = -0.4404 alpha S( 2) --> V( 1) amplitude = -0.2226 alpha S( 2) --> V( 3) amplitude = 0.8008 alpha Excited state 14: excitation energy (eV) = 20.0379 Total energy for state 14: -0.26085170 au : 0.9671 S( 1) --> V( 1) amplitude = -0.2256 alpha S( 1) --> V( 3) amplitude = 0.7871 alpha S( 2) --> V( 2) amplitude = -0.3035 alpha S( 2) --> V( 8) amplitude = -0.4848 alpha Excited state 15: excitation energy (eV) = 23.3563 Total energy for state 15: -0.13890346 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7126 alpha S( 2) --> V( 6) amplitude = -0.7015 alpha Excited state 16: excitation energy (eV) = 23.3563 Total energy for state 16: -0.13890346 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7126 alpha S( 2) --> V( 7) amplitude = -0.7015 alpha Excited state 17: excitation energy (eV) = 23.3661 Total energy for state 17: -0.13854302 au : 1.0000 S( 1) --> V( 6) amplitude = 0.7407 alpha S( 2) --> V( 4) amplitude = -0.6718 alpha Excited state 18: excitation energy (eV) = 23.3661 Total energy for state 18: -0.13854302 au : 1.0000 S( 1) --> V( 7) amplitude = 0.7407 alpha S( 2) --> V( 5) amplitude = -0.6718 alpha Excited state 19: excitation energy (eV) = 23.6975 Total energy for state 19: -0.12636498 au : 0.9982 S( 1) --> V( 3) amplitude = 0.5284 alpha S( 2) --> V( 8) amplitude = 0.8434 alpha Excited state 20: excitation energy (eV) = 23.7996 Total energy for state 20: -0.12261254 au : 0.9971 S( 1) --> V( 8) amplitude = 0.8679 alpha S( 2) --> V( 3) amplitude = 0.4872 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.76s System time 0.00s Wall time 1.38s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3886 -0.3807 -- Virtual -- 0.1767 0.2179 0.3826 0.3999 0.3999 0.4057 0.4057 0.4509 1.0262 1.0321 1.6609 1.6979 1.6979 1.7079 1.7079 1.7724 1.9332 1.9332 1.9333 1.9333 1.9334 1.9334 1.9335 1.9335 1.9343 1.9381 2.8856 2.8925 4.2207 4.2591 4.2591 4.2697 4.2697 4.3371 5.8647 5.8647 5.8651 5.8651 5.8651 5.8651 5.8651 5.8651 5.8651 5.8651 5.8652 5.8652 5.8652 5.8652 7.8853 7.8853 7.8855 7.8855 7.8855 7.8855 7.8856 7.8856 7.8859 7.8869 9.3273 9.3309 9.4342 9.4535 9.4535 9.4588 9.4588 9.4938 22.1322 22.2463 -------------------------------------------------------------- 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 -2.7587 XY 0.0000 YY -2.7587 XZ 0.0000 YZ -0.0000 ZZ -2.7771 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 -3.5951 XXXY 0.0000 XXYY -1.1984 XYYY 0.0000 YYYY -3.5951 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -10.6501 XYZZ 0.0000 YYZZ -10.6501 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -60.3976 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:35:412021FriJan2216:35:412021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.7\\\@ Total job time: 3.24s(wall), 2.07s(cpu) Fri Jan 22 16:35:41 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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