Running Job 1 of 1 h2_1.75.inp qchem h2_1.75.inp_48639.0 /mnt/beegfs/tmpdir/qchem48639/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.75.inp_48639.0 /mnt/beegfs/tmpdir/qchem48639/ 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 16:33:24 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem48639// 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 1.75 $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 -0.8750000000 2 H 0.0000000000 0.0000000000 0.8750000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.30238698 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) 1.750000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.27E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000016 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 0.2228840257 8.48e-04 2 -0.9393191745 8.64e-03 3 -0.9409614940 8.38e-03 4 -0.9608527056 4.75e-03 5 -0.9764858722 5.28e-04 6 -0.9769472757 3.54e-05 7 -0.9769496360 8.35e-07 8 -0.9769496376 3.60e-07 9 -0.9769496378 3.97e-09 10 -0.9769496378 6.11e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.55s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9769496378 Total energy in the final basis set = -0.9769496378 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 0.056339 0.004093 2 0 20 0.002824 0.000909 3 5 15 0.000051 0.000008 4 20 0 0.000001 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 2.8856 Total energy for state 1: -0.87090627 au : 0.0432 S( 1) --> S( 2) amplitude = 0.2002 alpha S( 2) --> S( 1) amplitude = 0.9560 alpha S( 2) --> V( 1) amplitude = 0.1737 alpha Excited state 2: excitation energy (eV) = 5.0882 Total energy for state 2: -0.78996303 au : 1.9646 S( 1) --> S( 1) amplitude = 0.6852 alpha S( 1) --> V( 1) amplitude = 0.1610 alpha S( 2) --> S( 2) amplitude = 0.6663 alpha S( 2) --> V( 2) amplitude = -0.2394 alpha Excited state 3: excitation energy (eV) = 8.6110 Total energy for state 3: -0.66050152 au : 0.1703 S( 1) --> S( 1) amplitude = -0.6876 alpha S( 2) --> S( 2) amplitude = 0.7162 alpha Excited state 4: excitation energy (eV) = 11.0419 Total energy for state 4: -0.57116686 au : 0.2035 S( 1) --> S( 2) amplitude = 0.8979 alpha S( 1) --> V( 2) amplitude = -0.2257 alpha S( 2) --> S( 1) amplitude = -0.2645 alpha S( 2) --> V( 1) amplitude = 0.2454 alpha Excited state 5: excitation energy (eV) = 12.7836 Total energy for state 5: -0.50716032 au : 0.9092 S( 1) --> S( 2) amplitude = -0.3185 alpha S( 2) --> V( 1) amplitude = 0.9278 alpha Excited state 6: excitation energy (eV) = 14.1222 Total energy for state 6: -0.45796912 au : 0.9703 S( 1) --> S( 1) amplitude = 0.2132 alpha S( 1) --> V( 1) amplitude = -0.3842 alpha S( 2) --> S( 2) amplitude = 0.1945 alpha S( 2) --> V( 2) amplitude = 0.8722 alpha Excited state 7: excitation energy (eV) = 16.4580 Total energy for state 7: -0.37212912 au : 1.0000 S( 2) --> V( 4) amplitude = 0.9895 alpha Excited state 8: excitation energy (eV) = 16.4580 Total energy for state 8: -0.37212912 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9895 alpha Excited state 9: excitation energy (eV) = 17.1578 Total energy for state 9: -0.34641096 au : 0.9216 S( 1) --> V( 1) amplitude = 0.8992 alpha S( 2) --> V( 2) amplitude = 0.4135 alpha Excited state 10: excitation energy (eV) = 18.6101 Total energy for state 10: -0.29303921 au : 0.9097 S( 1) --> S( 2) amplitude = 0.2216 alpha S( 1) --> V( 2) amplitude = 0.9094 alpha S( 2) --> V( 1) amplitude = 0.1971 alpha S( 2) --> V( 5) amplitude = -0.2797 alpha Excited state 11: excitation energy (eV) = 19.5019 Total energy for state 11: -0.26026836 au : 1.0000 S( 1) --> V( 4) amplitude = 0.8502 alpha S( 2) --> V( 7) amplitude = 0.5247 alpha Excited state 12: excitation energy (eV) = 19.5019 Total energy for state 12: -0.26026836 au : 1.0000 S( 1) --> V( 3) amplitude = 0.8502 alpha S( 2) --> V( 6) amplitude = 0.5247 alpha Excited state 13: excitation energy (eV) = 19.8376 Total energy for state 13: -0.24793126 au : 0.9503 S( 1) --> V( 2) amplitude = 0.2847 alpha S( 2) --> V( 5) amplitude = 0.9474 alpha Excited state 14: excitation energy (eV) = 22.3615 Total energy for state 14: -0.15517984 au : 1.0000 S( 1) --> V( 4) amplitude = -0.5253 alpha S( 2) --> V( 7) amplitude = 0.8505 alpha Excited state 15: excitation energy (eV) = 22.3615 Total energy for state 15: -0.15517984 au : 1.0000 S( 1) --> V( 3) amplitude = -0.5253 alpha S( 2) --> V( 6) amplitude = 0.8505 alpha Excited state 16: excitation energy (eV) = 23.4092 Total energy for state 16: -0.11667779 au : 0.9828 S( 1) --> V( 5) amplitude = 0.9713 alpha S( 2) --> V( 8) amplitude = -0.2094 alpha Excited state 17: excitation energy (eV) = 25.6118 Total energy for state 17: -0.03573441 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9890 alpha Excited state 18: excitation energy (eV) = 25.6118 Total energy for state 18: -0.03573441 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9890 alpha Excited state 19: excitation energy (eV) = 29.2079 Total energy for state 19: 0.09642185 au : 1.0003 S( 1) --> V( 5) amplitude = 0.2066 alpha S( 2) --> V( 8) amplitude = 0.9738 alpha Excited state 20: excitation energy (eV) = 32.9572 Total energy for state 20: 0.23420511 au : 0.9999 S( 1) --> V( 8) amplitude = 0.9779 alpha S( 2) --> V( 9) amplitude = 0.1653 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.08s System time 0.00s Wall time 1.33s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.4567 -0.3125 -- Virtual -- 0.1854 0.2165 0.3305 0.3305 0.4228 0.5059 0.5059 0.7765 1.0244 1.0781 1.4680 1.6557 1.6557 1.7405 1.7405 1.7499 1.7499 1.8637 1.8637 1.9731 1.9963 1.9963 2.1710 2.3512 2.3512 2.8483 2.9093 3.1114 4.2033 4.2033 4.3396 4.3396 4.3831 4.5470 5.6673 5.6673 5.7317 5.7998 5.7999 5.8567 5.8567 5.8669 5.8669 5.9233 5.9233 6.1754 6.1754 6.7942 7.8157 7.8157 7.8447 7.8450 7.9309 7.9312 8.1422 8.2147 8.2147 8.9230 9.3080 9.4503 9.4503 9.4568 9.4869 9.4869 9.6943 9.7161 22.4711 22.9332 -------------------------------------------------------------- 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 -2.6325 XY -0.0000 YY -2.6325 XZ -0.0000 YZ 0.0000 ZZ -3.5634 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 -3.2827 XXXY -0.0000 XXYY -1.0942 XYYY -0.0000 YYYY -3.2827 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -3.6239 XYZZ -0.0000 YYZZ -3.6239 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -19.3731 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:33:272021FriJan2216:33:272021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.75\\\@ Total job time: 3.19s(wall), 2.73s(cpu) Fri Jan 22 16:33:27 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************