Running Job 1 of 1 h2_3.95.inp qchem h2_3.95.inp_23340.0 /mnt/beegfs/tmpdir/qchem23340/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.95.inp_23340.0 /mnt/beegfs/tmpdir/qchem23340/ 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 16:35:56 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem23340// 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 3.95 $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 -1.9750000000 2 H 0.0000000000 0.0000000000 1.9750000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.13396891 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) 3.950000 A cutoff of 1.0D-12 yielded 176 shell pairs There are 2081 function pairs Smallest overlap matrix eigenvalue = 1.80E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000008 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 0.0690585657 6.87e-04 2 -0.9744818250 7.89e-03 3 -0.9755493873 7.68e-03 4 -0.9958555689 1.49e-03 5 -0.9973085767 6.16e-05 6 -0.9973095596 2.52e-05 7 -0.9973100143 1.64e-06 8 -0.9973100158 1.44e-08 9 -0.9973100158 2.99e-09 10 -0.9973100158 2.44e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.14s wall 1.00s = 2.000000000 SCF energy in the final basis set = -0.9973100158 Total energy in the final basis set = -0.9973100158 Q-Chem warning in module 0, line 198: OriOrb: Failure to resolve orbital degeneracies. 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 0.042680 0.004314 2 0 20 0.001347 0.000140 3 12 8 0.000022 0.000003 4 20 0 0.000002 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 4.8802 Total energy for state 1: -0.81796672 au : 0.0369 S( 1) --> S( 2) amplitude = 0.6411 alpha S( 1) --> V( 2) amplitude = 0.1720 alpha S( 2) --> S( 1) amplitude = 0.7162 alpha S( 2) --> V( 1) amplitude = 0.2086 alpha Excited state 2: excitation energy (eV) = 4.8917 Total energy for state 2: -0.81754195 au : 1.9628 S( 1) --> S( 1) amplitude = 0.6941 alpha S( 1) --> V( 1) amplitude = 0.2051 alpha S( 2) --> S( 2) amplitude = 0.6650 alpha S( 2) --> V( 2) amplitude = 0.1758 alpha Excited state 3: excitation energy (eV) = 9.8426 Total energy for state 3: -0.63560282 au : 0.2170 S( 1) --> S( 1) amplitude = -0.7042 alpha S( 2) --> S( 2) amplitude = 0.7059 alpha Excited state 4: excitation energy (eV) = 9.8587 Total energy for state 4: -0.63500809 au : 0.2133 S( 1) --> S( 2) amplitude = 0.7258 alpha S( 2) --> S( 1) amplitude = -0.6821 alpha Excited state 5: excitation energy (eV) = 14.4148 Total energy for state 5: -0.46757434 au : 0.9454 S( 1) --> S( 2) amplitude = -0.2479 alpha S( 1) --> V( 2) amplitude = 0.5594 alpha S( 2) --> V( 1) amplitude = 0.7690 alpha Excited state 6: excitation energy (eV) = 14.4473 Total energy for state 6: -0.46638057 au : 1.0130 S( 1) --> V( 1) amplitude = 0.7449 alpha S( 2) --> S( 2) amplitude = -0.2426 alpha S( 2) --> V( 2) amplitude = 0.5926 alpha Excited state 7: excitation energy (eV) = 17.8166 Total energy for state 7: -0.34256279 au : 0.8551 S( 1) --> V( 1) amplitude = -0.5796 alpha S( 1) --> V( 3) amplitude = -0.2986 alpha S( 2) --> V( 2) amplitude = 0.7191 alpha S( 2) --> V( 8) amplitude = 0.2388 alpha Excited state 8: excitation energy (eV) = 17.8426 Total energy for state 8: -0.34160517 au : 0.8610 S( 1) --> V( 2) amplitude = 0.7369 alpha S( 1) --> V( 8) amplitude = 0.2366 alpha S( 2) --> V( 1) amplitude = -0.5460 alpha S( 2) --> V( 3) amplitude = -0.3193 alpha Excited state 9: excitation energy (eV) = 19.2777 Total energy for state 9: -0.28886719 au : 1.0000 S( 1) --> V( 6) amplitude = 0.6865 alpha S( 2) --> V( 4) amplitude = 0.7260 alpha Excited state 10: excitation energy (eV) = 19.2777 Total energy for state 10: -0.28886719 au : 1.0000 S( 1) --> V( 7) amplitude = 0.6865 alpha S( 2) --> V( 5) amplitude = 0.7260 alpha Excited state 11: excitation energy (eV) = 19.2805 Total energy for state 11: -0.28876609 au : 1.0000 S( 1) --> V( 4) amplitude = 0.6991 alpha S( 2) --> V( 6) amplitude = 0.7138 alpha Excited state 12: excitation energy (eV) = 19.2805 Total energy for state 12: -0.28876609 au : 1.0000 S( 1) --> V( 5) amplitude = 0.6991 alpha S( 2) --> V( 7) amplitude = 0.7138 alpha Excited state 13: excitation energy (eV) = 19.9637 Total energy for state 13: -0.26365754 au : 0.9616 S( 1) --> V( 2) amplitude = 0.3234 alpha S( 1) --> V( 8) amplitude = -0.5432 alpha S( 2) --> V( 1) amplitude = -0.2318 alpha S( 2) --> V( 3) amplitude = 0.7380 alpha Excited state 14: excitation energy (eV) = 19.9868 Total energy for state 14: -0.26280867 au : 0.9636 S( 1) --> V( 1) amplitude = -0.2353 alpha S( 1) --> V( 3) amplitude = 0.7216 alpha S( 2) --> V( 2) amplitude = 0.3020 alpha S( 2) --> V( 8) amplitude = -0.5749 alpha Excited state 15: excitation energy (eV) = 23.4720 Total energy for state 15: -0.13472978 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7144 alpha S( 2) --> V( 6) amplitude = -0.6998 alpha Excited state 16: excitation energy (eV) = 23.4720 Total energy for state 16: -0.13472978 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7144 alpha S( 2) --> V( 7) amplitude = -0.6998 alpha Excited state 17: excitation energy (eV) = 23.4749 Total energy for state 17: -0.13462252 au : 1.0000 S( 1) --> V( 6) amplitude = 0.7266 alpha S( 2) --> V( 4) amplitude = -0.6871 alpha Excited state 18: excitation energy (eV) = 23.4749 Total energy for state 18: -0.13462252 au : 1.0000 S( 1) --> V( 7) amplitude = 0.7266 alpha S( 2) --> V( 5) amplitude = -0.6871 alpha Excited state 19: excitation energy (eV) = 23.5744 Total energy for state 19: -0.13096586 au : 0.9991 S( 1) --> V( 3) amplitude = 0.6201 alpha S( 2) --> V( 8) amplitude = 0.7789 alpha Excited state 20: excitation energy (eV) = 23.6114 Total energy for state 20: -0.12960528 au : 0.9983 S( 1) --> V( 8) amplitude = 0.8019 alpha S( 2) --> V( 3) amplitude = 0.5901 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.68s System time 0.00s Wall time 1.01s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3873 -0.3820 -- Virtual -- 0.1738 0.2196 0.3933 0.4016 0.4016 0.4041 0.4041 0.4301 1.0256 1.0284 1.6812 1.7006 1.7006 1.7051 1.7051 1.7425 1.9332 1.9332 1.9332 1.9332 1.9333 1.9333 1.9334 1.9334 1.9335 1.9345 2.8867 2.8886 4.2408 4.2619 4.2619 4.2666 4.2666 4.3054 5.8646 5.8646 5.8650 5.8650 5.8650 5.8650 5.8651 5.8651 5.8651 5.8651 5.8651 5.8651 5.8651 5.8651 7.8852 7.8852 7.8854 7.8854 7.8854 7.8854 7.8854 7.8854 7.8857 7.8860 9.3252 9.3282 9.4455 9.4549 9.4549 9.4572 9.4572 9.4789 22.1504 22.2035 -------------------------------------------------------------- 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 -2.7602 XY -0.0000 YY -2.7602 XZ 0.0000 YZ -0.0000 ZZ -2.7688 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 -3.6001 XXXY -0.0000 XXYY -1.2000 XYYY -0.0000 YYYY -3.6001 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -11.9711 XYZZ -0.0000 YYZZ -11.9711 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -68.2833 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:35:582021FriJan2216:35:582021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.95\\\@ Total job time: 2.61s(wall), 1.94s(cpu) Fri Jan 22 16:35:58 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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