Running Job 1 of 1 h2_1.60.inp qchem h2_1.60.inp_45635.0 /mnt/beegfs/tmpdir/qchem45635/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.60.inp_45635.0 /mnt/beegfs/tmpdir/qchem45635/ 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 16:33:14 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem45635// 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 1.60 $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 -0.8000000000 2 H 0.0000000000 0.0000000000 0.8000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.33073576 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) 1.600000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.07E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000014 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 0.2487762326 8.73e-04 2 -0.9258704074 9.05e-03 3 -0.9276774585 8.77e-03 4 -0.9451228597 5.82e-03 5 -0.9665448268 9.34e-04 6 -0.9678845173 3.35e-05 7 -0.9678873055 6.58e-07 8 -0.9678873083 4.44e-07 9 -0.9678873086 5.77e-09 10 -0.9678873086 5.31e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.52s wall 1.00s = 2.000000000 SCF energy in the final basis set = -0.9678873086 Total energy in the final basis set = -0.9678873086 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 0.057113 0.004016 2 0 20 0.004372 0.002383 3 7 13 0.000072 0.000026 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) = 2.2294 Total energy for state 1: -0.88595879 au : 0.0431 S( 1) --> S( 2) amplitude = 0.1606 alpha S( 2) --> S( 1) amplitude = 0.9653 alpha S( 2) --> V( 1) amplitude = -0.1716 alpha Excited state 2: excitation energy (eV) = 5.1147 Total energy for state 2: -0.77992488 au : 1.9595 S( 1) --> S( 1) amplitude = 0.6616 alpha S( 1) --> V( 1) amplitude = -0.1557 alpha S( 2) --> S( 2) amplitude = 0.6882 alpha S( 2) --> V( 2) amplitude = 0.2473 alpha Excited state 3: excitation energy (eV) = 8.4511 Total energy for state 3: -0.65731343 au : 0.1816 S( 1) --> S( 1) amplitude = 0.7046 alpha S( 2) --> S( 2) amplitude = -0.6971 alpha Excited state 4: excitation energy (eV) = 11.4955 Total energy for state 4: -0.54543387 au : 0.4335 S( 1) --> S( 2) amplitude = 0.7355 alpha S( 1) --> V( 2) amplitude = 0.2468 alpha S( 2) --> S( 1) amplitude = -0.2544 alpha S( 2) --> V( 1) amplitude = -0.5687 alpha Excited state 5: excitation energy (eV) = 12.3372 Total energy for state 5: -0.51450251 au : 0.6784 S( 1) --> S( 2) amplitude = 0.6115 alpha S( 2) --> V( 1) amplitude = 0.7841 alpha Excited state 6: excitation energy (eV) = 14.0009 Total energy for state 6: -0.45336503 au : 0.9453 S( 1) --> S( 1) amplitude = -0.2204 alpha S( 1) --> V( 1) amplitude = -0.3178 alpha S( 2) --> S( 2) amplitude = -0.1897 alpha S( 2) --> V( 2) amplitude = 0.8981 alpha Excited state 7: excitation energy (eV) = 15.8635 Total energy for state 7: -0.38491549 au : 1.0000 S( 2) --> V( 4) amplitude = 0.9928 alpha Excited state 8: excitation energy (eV) = 15.8635 Total energy for state 8: -0.38491549 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9928 alpha Excited state 9: excitation energy (eV) = 17.2394 Total energy for state 9: -0.33435045 au : 0.9366 S( 1) --> V( 1) amplitude = 0.9231 alpha S( 2) --> V( 2) amplitude = 0.3509 alpha Excited state 10: excitation energy (eV) = 19.1350 Total energy for state 10: -0.26468731 au : 0.9216 S( 1) --> S( 2) amplitude = -0.2411 alpha S( 1) --> V( 2) amplitude = 0.8827 alpha S( 2) --> V( 5) amplitude = 0.3661 alpha Excited state 11: excitation energy (eV) = 19.7099 Total energy for state 11: -0.24356293 au : 1.0000 S( 1) --> V( 4) amplitude = 0.8288 alpha S( 2) --> V( 7) amplitude = 0.5579 alpha Excited state 12: excitation energy (eV) = 19.7099 Total energy for state 12: -0.24356293 au : 1.0000 S( 1) --> V( 3) amplitude = 0.8288 alpha S( 2) --> V( 6) amplitude = -0.5579 alpha Excited state 13: excitation energy (eV) = 20.1180 Total energy for state 13: -0.22856466 au : 0.9391 S( 1) --> V( 2) amplitude = -0.3717 alpha S( 2) --> V( 5) amplitude = 0.9180 alpha Excited state 14: excitation energy (eV) = 22.3104 Total energy for state 14: -0.14799344 au : 1.0000 S( 1) --> V( 4) amplitude = -0.5584 alpha S( 2) --> V( 7) amplitude = 0.8291 alpha Excited state 15: excitation energy (eV) = 22.3104 Total energy for state 15: -0.14799344 au : 1.0000 S( 1) --> V( 3) amplitude = 0.5584 alpha S( 2) --> V( 6) amplitude = 0.8291 alpha Excited state 16: excitation energy (eV) = 24.5445 Total energy for state 16: -0.06589451 au : 0.9861 S( 1) --> V( 5) amplitude = 0.9672 alpha S( 2) --> V( 8) amplitude = 0.2313 alpha Excited state 17: excitation energy (eV) = 26.4109 Total energy for state 17: 0.00269521 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9924 alpha Excited state 18: excitation energy (eV) = 26.4109 Total energy for state 18: 0.00269521 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9924 alpha Excited state 19: excitation energy (eV) = 29.5897 Total energy for state 19: 0.11951375 au : 1.0002 S( 1) --> V( 5) amplitude = -0.2289 alpha S( 2) --> V( 8) amplitude = 0.9688 alpha Excited state 20: excitation energy (eV) = 34.1416 Total energy for state 20: 0.28679311 au : 0.9996 S( 1) --> V( 8) amplitude = 0.9313 alpha S( 2) --> V( 9) amplitude = 0.3339 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.09s System time 0.00s Wall time 1.36s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.4749 -0.2960 -- Virtual -- 0.1793 0.2195 0.3247 0.3247 0.4489 0.5217 0.5217 0.8068 1.0240 1.0784 1.4797 1.6112 1.6112 1.7686 1.7686 1.7740 1.7740 1.8305 1.8305 2.0281 2.0281 2.0586 2.2899 2.4675 2.4675 2.8525 2.9111 3.3303 4.2094 4.2094 4.3386 4.3386 4.4379 4.6132 5.5459 5.5459 5.6365 5.7193 5.7193 5.8434 5.8434 5.8730 5.8730 6.0072 6.0072 6.4872 6.4872 7.3808 7.8325 7.8328 7.8777 7.8777 7.9491 7.9494 8.3058 8.3058 8.3671 8.9765 9.2974 9.4566 9.4566 9.4832 9.4832 9.6121 9.6711 9.7854 22.4103 23.1150 -------------------------------------------------------------- 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 -2.6114 XY -0.0000 YY -2.6114 XZ -0.0000 YZ -0.0000 ZZ -3.7713 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 -3.2417 XXXY -0.0000 XXYY -1.0806 XYYY -0.0000 YYYY -3.2417 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -3.3896 XYZZ -0.0000 YYZZ -3.3896 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -18.0531 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:33:172021FriJan2216:33:172021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.6\\\@ Total job time: 3.19s(wall), 2.72s(cpu) Fri Jan 22 16:33:17 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************