Running Job 1 of 1 h2_2,10.inp qchem h2_2,10.inp_23435.0 /mnt/beegfs/tmpdir/qchem23435/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,10.inp_23435.0 /mnt/beegfs/tmpdir/qchem23435/ 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 Thu Dec 3 16:05:22 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem23435// 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 2.10 $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 = 16 RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 H 0.0000000000 0.0000000000 -1.0500000000 2 H 0.0000000000 0.0000000000 1.0500000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.25198915 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) 2.100000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.58E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000024 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 0.1768530379 8.01e-04 2 -0.9569510419 8.26e-03 3 -0.9583894876 8.01e-03 4 -0.9810056361 3.21e-03 5 -0.9888316522 9.84e-05 6 -0.9888497189 3.57e-05 7 -0.9888513777 4.54e-07 8 -0.9888513783 2.38e-07 9 -0.9888513784 1.01e-08 10 -0.9888513784 1.73e-10 Convergence criterion met --------------------------------------- SCF time: CPU 2.39s wall 3.00s = 2.000000000 SCF energy in the final basis set = -0.9888513784 Total energy in the final basis set = -0.9888513784 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 16 0.047742 0.004330 2 0 16 0.003205 0.000670 3 4 12 0.000123 0.000037 4 14 2 0.000005 0.000002 5 16 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) = 3.9122 Total energy for state 1: -0.84508116 au : 0.0425 S( 1) --> S( 2) amplitude = -0.3061 alpha S( 2) --> S( 1) amplitude = 0.9234 alpha S( 2) --> V( 1) amplitude = -0.1757 alpha Excited state 2: excitation energy (eV) = 5.0139 Total energy for state 2: -0.80459518 au : 1.9644 S( 1) --> S( 1) amplitude = 0.7125 alpha S( 1) --> V( 1) amplitude = -0.1661 alpha S( 2) --> S( 2) amplitude = -0.6424 alpha S( 2) --> V( 2) amplitude = -0.2199 alpha Excited state 3: excitation energy (eV) = 8.9032 Total energy for state 3: -0.66166348 au : 0.1674 S( 1) --> S( 1) amplitude = 0.6705 alpha S( 2) --> S( 2) amplitude = 0.7346 alpha Excited state 4: excitation energy (eV) = 10.1419 Total energy for state 4: -0.61614438 au : 0.1663 S( 1) --> S( 2) amplitude = 0.9041 alpha S( 1) --> V( 2) amplitude = 0.1778 alpha S( 2) --> S( 1) amplitude = 0.3542 alpha Excited state 5: excitation energy (eV) = 13.7937 Total energy for state 5: -0.48194104 au : 0.9535 S( 1) --> S( 2) amplitude = -0.2314 alpha S( 1) --> V( 2) amplitude = 0.2941 alpha S( 2) --> V( 1) amplitude = 0.9127 alpha Excited state 6: excitation energy (eV) = 14.3437 Total energy for state 6: -0.46172865 au : 1.0072 S( 1) --> S( 1) amplitude = 0.1929 alpha S( 1) --> V( 1) amplitude = 0.4988 alpha S( 2) --> S( 2) amplitude = -0.2018 alpha S( 2) --> V( 2) amplitude = 0.8152 alpha Excited state 7: excitation energy (eV) = 17.2802 Total energy for state 7: -0.35381565 au : 0.8972 S( 1) --> V( 1) amplitude = 0.8440 alpha S( 2) --> V( 2) amplitude = -0.5217 alpha Excited state 8: excitation energy (eV) = 17.5861 Total energy for state 8: -0.34257306 au : 1.0000 S( 1) --> V( 7) amplitude = -0.2228 alpha S( 2) --> V( 4) amplitude = 0.9743 alpha Excited state 9: excitation energy (eV) = 17.5861 Total energy for state 9: -0.34257306 au : 1.0000 S( 1) --> V( 6) amplitude = -0.2228 alpha S( 2) --> V( 3) amplitude = 0.9743 alpha Excited state 10: excitation energy (eV) = 17.9146 Total energy for state 10: -0.33050095 au : 0.9039 S( 1) --> S( 2) amplitude = -0.1733 alpha S( 1) --> V( 2) amplitude = 0.8919 alpha S( 2) --> V( 1) amplitude = -0.3331 alpha S( 2) --> V( 5) amplitude = 0.2438 alpha Excited state 11: excitation energy (eV) = 19.0983 Total energy for state 11: -0.28700042 au : 0.9506 S( 1) --> V( 2) amplitude = -0.2403 alpha S( 2) --> V( 5) amplitude = 0.9552 alpha Excited state 12: excitation energy (eV) = 19.2457 Total energy for state 12: -0.28158650 au : 1.0000 S( 1) --> V( 4) amplitude = 0.8489 alpha S( 2) --> V( 7) amplitude = -0.5271 alpha Excited state 13: excitation energy (eV) = 19.2457 Total energy for state 13: -0.28158650 au : 1.0000 S( 1) --> V( 3) amplitude = 0.8489 alpha S( 2) --> V( 6) amplitude = -0.5271 alpha Excited state 14: excitation energy (eV) = 21.2113 Total energy for state 14: -0.20935148 au : 0.9743 S( 1) --> V( 5) amplitude = 0.9730 alpha S( 2) --> V( 8) amplitude = 0.1905 alpha Excited state 15: excitation energy (eV) = 22.4747 Total energy for state 15: -0.16292255 au : 1.0000 S( 1) --> V( 4) amplitude = 0.5279 alpha S( 2) --> V( 7) amplitude = 0.8490 alpha Excited state 16: excitation energy (eV) = 22.4747 Total energy for state 16: -0.16292255 au : 1.0000 S( 1) --> V( 3) amplitude = 0.5279 alpha S( 2) --> V( 6) amplitude = 0.8490 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.90s System time 0.00s Wall time 9.03s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.4276 -0.3406 -- Virtual -- 0.1963 0.2130 0.3457 0.3457 0.3704 0.4733 0.4733 0.7102 1.0057 1.0763 1.5819 1.6769 1.6769 1.7250 1.7250 1.8200 1.8200 1.8288 1.9122 1.9123 1.9524 1.9524 1.9532 2.1344 2.1344 2.6586 2.8928 2.9255 4.1326 4.2382 4.2382 4.3163 4.3163 4.6000 5.8364 5.8365 5.8365 5.8597 5.8598 5.8649 5.8649 5.8655 5.8655 5.8693 5.8694 5.9046 5.9046 6.0206 7.8039 7.8039 7.8319 7.8729 7.8729 7.9009 7.9009 8.0255 8.0255 8.4815 9.3031 9.3635 9.4380 9.4380 9.4547 9.4889 9.4889 9.6950 21.9621 22.7970 -------------------------------------------------------------- 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 -2.6829 XY -0.0000 YY -2.6829 XZ 0.0000 YZ 0.0000 ZZ -3.2221 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 -3.3995 XXXY -0.0000 XXYY -1.1332 XYYY -0.0000 YYYY -3.3995 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -4.3960 XYZZ -0.0000 YYZZ -4.3960 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -23.7281 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec316:05:402020ThuDec316:05:402020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.1\\\@ Total job time: 17.55s(wall), 4.46s(cpu) Thu Dec 3 16:05:40 2020 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************