Running Job 1 of 1 h2_1.45.inp qchem h2_1.45.inp_42493.0 /mnt/beegfs/tmpdir/qchem42493/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.45.inp_42493.0 /mnt/beegfs/tmpdir/qchem42493/ 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 16:33:03 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem42493// 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 1.45 $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 -0.7250000000 2 H 0.0000000000 0.0000000000 0.7250000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.36494980 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) 1.450000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 8.19E-04 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000011 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 0.2800254563 9.02e-04 2 -0.9059110546 9.82e-03 3 -0.9080009916 9.52e-03 4 -0.9234594273 7.10e-03 5 -0.9518151330 1.51e-03 6 -0.9550405889 3.13e-05 7 -0.9550441425 2.34e-06 8 -0.9550441686 5.98e-07 9 -0.9550441693 3.26e-08 10 -0.9550441693 1.31e-09 11 -0.9550441693 2.42e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.65s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9550441693 Total energy in the final basis set = -0.9550441693 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 0.058848 0.004380 2 0 20 0.005083 0.003110 3 7 13 0.000081 0.000034 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) = 1.4056 Total energy for state 1: -0.90339078 au : 0.0426 S( 2) --> S( 1) amplitude = 0.9724 alpha S( 2) --> V( 1) amplitude = 0.1677 alpha Excited state 2: excitation energy (eV) = 5.1234 Total energy for state 2: -0.76676142 au : 1.9439 S( 1) --> S( 1) amplitude = 0.6255 alpha S( 2) --> S( 2) amplitude = 0.7214 alpha S( 2) --> V( 2) amplitude = 0.2527 alpha Excited state 3: excitation energy (eV) = 8.2665 Total energy for state 3: -0.65125570 au : 0.2062 S( 1) --> S( 1) amplitude = 0.7310 alpha S( 2) --> S( 2) amplitude = -0.6655 alpha Excited state 4: excitation energy (eV) = 11.2087 Total energy for state 4: -0.54313240 au : 0.9171 S( 1) --> S( 2) amplitude = 0.1880 alpha S( 1) --> V( 2) amplitude = 0.1582 alpha S( 2) --> S( 1) amplitude = -0.2052 alpha S( 2) --> V( 1) amplitude = 0.9450 alpha Excited state 5: excitation energy (eV) = 12.6744 Total energy for state 5: -0.48926910 au : 0.1946 S( 1) --> S( 2) amplitude = 0.9395 alpha S( 1) --> V( 2) amplitude = 0.1819 alpha S( 2) --> V( 1) amplitude = -0.2402 alpha Excited state 6: excitation energy (eV) = 13.8570 Total energy for state 6: -0.44580917 au : 0.9163 S( 1) --> S( 1) amplitude = -0.2262 alpha S( 1) --> V( 1) amplitude = 0.2465 alpha S( 2) --> S( 2) amplitude = -0.1825 alpha S( 2) --> V( 2) amplitude = 0.9205 alpha Excited state 7: excitation energy (eV) = 15.1884 Total energy for state 7: -0.39688132 au : 1.0000 S( 2) --> V( 4) amplitude = 0.9951 alpha Excited state 8: excitation energy (eV) = 15.1884 Total energy for state 8: -0.39688132 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9951 alpha Excited state 9: excitation energy (eV) = 17.4375 Total energy for state 9: -0.31422730 au : 0.9533 S( 1) --> V( 1) amplitude = 0.9429 alpha S( 2) --> V( 2) amplitude = -0.2837 alpha Excited state 10: excitation energy (eV) = 19.7481 Total energy for state 10: -0.22931522 au : 0.9635 S( 1) --> S( 2) amplitude = -0.2517 alpha S( 1) --> V( 2) amplitude = 0.7271 alpha S( 2) --> V( 5) amplitude = -0.6283 alpha Excited state 11: excitation energy (eV) = 19.9713 Total energy for state 11: -0.22111152 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7756 alpha S( 2) --> V( 7) amplitude = 0.6297 alpha Excited state 12: excitation energy (eV) = 19.9713 Total energy for state 12: -0.22111152 au : 1.0000 S( 1) --> V( 3) amplitude = 0.7756 alpha S( 2) --> V( 6) amplitude = 0.6297 alpha Excited state 13: excitation energy (eV) = 20.4511 Total energy for state 13: -0.20348100 au : 0.8975 S( 1) --> V( 2) amplitude = 0.6269 alpha S( 2) --> V( 5) amplitude = 0.7629 alpha Excited state 14: excitation energy (eV) = 22.2797 Total energy for state 14: -0.13627965 au : 1.0000 S( 1) --> V( 4) amplitude = -0.6300 alpha S( 2) --> V( 7) amplitude = 0.7761 alpha Excited state 15: excitation energy (eV) = 22.2797 Total energy for state 15: -0.13627965 au : 1.0000 S( 1) --> V( 3) amplitude = -0.6300 alpha S( 2) --> V( 6) amplitude = 0.7761 alpha Excited state 16: excitation energy (eV) = 25.8151 Total energy for state 16: -0.00635579 au : 0.9889 S( 1) --> V( 5) amplitude = 0.9556 alpha S( 2) --> V( 8) amplitude = -0.2780 alpha Excited state 17: excitation energy (eV) = 27.3736 Total energy for state 17: 0.05091538 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9947 alpha Excited state 18: excitation energy (eV) = 27.3736 Total energy for state 18: 0.05091538 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9947 alpha Excited state 19: excitation energy (eV) = 29.8623 Total energy for state 19: 0.14237632 au : 1.0002 S( 1) --> V( 5) amplitude = 0.2763 alpha S( 2) --> V( 8) amplitude = 0.9564 alpha Excited state 20: excitation energy (eV) = 34.4897 Total energy for state 20: 0.31242915 au : 0.9954 S( 1) --> V( 8) amplitude = 0.3524 alpha S( 1) --> V( 10) amplitude = 0.1689 alpha S( 2) --> V( 9) amplitude = 0.9145 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.08s System time 0.00s Wall time 1.33s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.4981 -0.2761 -- Virtual -- 0.1717 0.2237 0.3191 0.3191 0.4761 0.5383 0.5383 0.8353 1.0150 1.0791 1.5080 1.5771 1.5771 1.7929 1.7929 1.7933 1.7933 1.8276 1.8276 2.0681 2.0681 2.1376 2.4411 2.5935 2.5935 2.8603 2.9124 3.5631 4.2256 4.2256 4.3181 4.3403 4.3403 4.7054 5.4489 5.4489 5.5929 5.5929 5.7964 5.8142 5.8142 5.8903 5.8903 6.1656 6.1656 6.9630 6.9630 7.8252 7.8254 7.9634 7.9634 7.9666 7.9668 8.0254 8.3640 8.3640 8.6627 8.9489 9.2886 9.4318 9.4318 9.4945 9.4945 9.5695 9.6029 10.1337 22.2975 23.3907 -------------------------------------------------------------- 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 -2.5969 XY -0.0000 YY -2.5969 XZ 0.0000 YZ -0.0000 ZZ -4.0343 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 -3.2263 XXXY -0.0000 XXYY -1.0754 XYYY -0.0000 YYYY -3.2263 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -3.2328 XYZZ -0.0000 YYZZ -3.2328 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -17.1511 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:33:062021FriJan2216:33:062021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.45\\\@ Total job time: 3.29s(wall), 2.85s(cpu) Fri Jan 22 16:33:06 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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