Running Job 1 of 1 h2_1.55.inp qchem h2_1.55.inp_44622.0 /mnt/beegfs/tmpdir/qchem44622/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.55.inp_44622.0 /mnt/beegfs/tmpdir/qchem44622/ 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 16:33:10 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem44622// 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 1.55 $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 -0.7750000000 2 H 0.0000000000 0.0000000000 0.7750000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.34140465 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) 1.550000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 9.89E-04 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000013 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 0.2585206998 8.83e-04 2 -0.9201381737 9.24e-03 3 -0.9220204736 8.95e-03 4 -0.9387310024 6.20e-03 5 -0.9622755000 1.10e-03 6 -0.9640851924 3.26e-05 7 -0.9640881612 8.84e-07 8 -0.9640881664 4.82e-07 9 -0.9640881668 1.05e-08 10 -0.9640881668 6.33e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.50s wall 1.00s = 2.000000000 SCF energy in the final basis set = -0.9640881668 Total energy in the final basis set = -0.9640881668 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 0.057034 0.003985 2 0 20 0.005898 0.003889 3 7 13 0.000093 0.000047 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) = 1.9749 Total energy for state 1: -0.89151342 au : 0.0430 S( 2) --> S( 1) amplitude = 0.9679 alpha S( 2) --> V( 1) amplitude = -0.1705 alpha Excited state 2: excitation energy (eV) = 5.1204 Total energy for state 2: -0.77591561 au : 1.9559 S( 1) --> S( 1) amplitude = -0.6512 alpha S( 1) --> V( 1) amplitude = 0.1531 alpha S( 2) --> S( 2) amplitude = 0.6979 alpha S( 2) --> V( 2) amplitude = 0.2495 alpha Excited state 3: excitation energy (eV) = 8.3923 Total energy for state 3: -0.65567658 au : 0.1879 S( 1) --> S( 1) amplitude = 0.7122 alpha S( 2) --> S( 2) amplitude = 0.6883 alpha Excited state 4: excitation energy (eV) = 11.5210 Total energy for state 4: -0.54069904 au : 0.6722 S( 1) --> S( 2) amplitude = 0.5291 alpha S( 1) --> V( 2) amplitude = 0.2285 alpha S( 2) --> S( 1) amplitude = 0.2453 alpha S( 2) --> V( 1) amplitude = 0.7750 alpha Excited state 5: excitation energy (eV) = 12.3229 Total energy for state 5: -0.51123001 au : 0.4396 S( 1) --> S( 2) amplitude = 0.7977 alpha S( 2) --> V( 1) amplitude = -0.5851 alpha Excited state 6: excitation energy (eV) = 13.9555 Total energy for state 6: -0.45123179 au : 0.9360 S( 1) --> S( 1) amplitude = 0.2225 alpha S( 1) --> V( 1) amplitude = 0.2943 alpha S( 2) --> S( 2) amplitude = -0.1876 alpha S( 2) --> V( 2) amplitude = 0.9060 alpha Excited state 7: excitation energy (eV) = 15.6481 Total energy for state 7: -0.38903279 au : 1.0000 S( 2) --> V( 4) amplitude = 0.9937 alpha Excited state 8: excitation energy (eV) = 15.6481 Total energy for state 8: -0.38903279 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9937 alpha Excited state 9: excitation energy (eV) = 17.2907 Total energy for state 9: -0.32866651 au : 0.9420 S( 1) --> V( 1) amplitude = 0.9303 alpha S( 2) --> V( 2) amplitude = -0.3288 alpha Excited state 10: excitation energy (eV) = 19.3371 Total energy for state 10: -0.25346227 au : 0.9307 S( 1) --> S( 2) amplitude = -0.2473 alpha S( 1) --> V( 2) amplitude = 0.8565 alpha S( 2) --> V( 5) amplitude = -0.4263 alpha Excited state 11: excitation energy (eV) = 19.7926 Total energy for state 11: -0.23672311 au : 1.0000 S( 1) --> V( 4) amplitude = 0.8158 alpha S( 2) --> V( 7) amplitude = -0.5766 alpha Excited state 12: excitation energy (eV) = 19.7926 Total energy for state 12: -0.23672310 au : 1.0000 S( 1) --> V( 3) amplitude = 0.8158 alpha S( 2) --> V( 6) amplitude = 0.5766 alpha Excited state 13: excitation energy (eV) = 20.2105 Total energy for state 13: -0.22136511 au : 0.9300 S( 1) --> V( 2) amplitude = 0.4309 alpha S( 2) --> V( 5) amplitude = 0.8917 alpha Excited state 14: excitation energy (eV) = 22.2959 Total energy for state 14: -0.14472825 au : 1.0000 S( 1) --> V( 4) amplitude = 0.5771 alpha S( 2) --> V( 7) amplitude = 0.8162 alpha Excited state 15: excitation energy (eV) = 22.2959 Total energy for state 15: -0.14472825 au : 1.0000 S( 1) --> V( 3) amplitude = -0.5771 alpha S( 2) --> V( 6) amplitude = 0.8162 alpha Excited state 16: excitation energy (eV) = 24.9492 Total energy for state 16: -0.04722049 au : 0.9871 S( 1) --> V( 5) amplitude = 0.9646 alpha S( 2) --> V( 8) amplitude = -0.2428 alpha Excited state 17: excitation energy (eV) = 26.7123 Total energy for state 17: 0.01757188 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9932 alpha Excited state 18: excitation energy (eV) = 26.7123 Total energy for state 18: 0.01757188 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9932 alpha Excited state 19: excitation energy (eV) = 29.6946 Total energy for state 19: 0.12716711 au : 1.0002 S( 1) --> V( 5) amplitude = 0.2406 alpha S( 2) --> V( 8) amplitude = 0.9660 alpha Excited state 20: excitation energy (eV) = 34.4711 Total energy for state 20: 0.30270255 au : 0.9989 S( 1) --> V( 8) amplitude = 0.8466 alpha S( 2) --> V( 9) amplitude = -0.5053 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.09s System time 0.00s Wall time 1.34s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.4820 -0.2897 -- Virtual -- 0.1769 0.2207 0.3228 0.3228 0.4578 0.5272 0.5272 0.8166 1.0222 1.0786 1.4861 1.5989 1.5989 1.7762 1.7762 1.7897 1.7897 1.8182 1.8182 2.0405 2.0405 2.0863 2.3369 2.5086 2.5086 2.8551 2.9112 3.4069 4.2149 4.2149 4.3387 4.3387 4.4095 4.6434 5.5065 5.5065 5.6540 5.6817 5.6817 5.8359 5.8359 5.8771 5.8771 6.0503 6.0503 6.6268 6.6268 7.5974 7.8296 7.8298 7.9045 7.9045 7.9553 7.9555 8.3312 8.3312 8.4608 8.9699 9.2895 9.4523 9.4523 9.4849 9.4849 9.6161 9.6413 9.8834 22.3548 23.1939 -------------------------------------------------------------- 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 -2.6055 XY -0.0000 YY -2.6055 XZ 0.0000 YZ 0.0000 ZZ -3.8519 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 -3.2326 XXXY -0.0000 XXYY -1.0775 XYYY -0.0000 YYYY -3.2326 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -3.3277 XYZZ -0.0000 YYZZ -3.3277 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -17.7013 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:33:132021FriJan2216:33:132021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.55\\\@ Total job time: 3.15s(wall), 2.70s(cpu) Fri Jan 22 16:33:13 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************