Running Job 1 of 1 h2_0.50.inp qchem h2_0.50.inp_27684.0 /mnt/beegfs/tmpdir/qchem27684/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.50.inp_27684.0 /mnt/beegfs/tmpdir/qchem27684/ 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 16:31:28 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem27684// 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 0.50 $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 -0.2500000000 2 H 0.0000000000 0.0000000000 0.2500000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 1.05835442 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) 0.500000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 8.37E-06 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000001 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 0.9132220546 1.25e-03 2 18.4455912575 1.48e-01 3 18.4445326465 1.48e-01 4 18.4441313446 1.48e-01 5 18.4439056627 1.48e-01 6 18.4433521855 1.48e-01 7 18.4448783170 1.48e-01 8 18.4449499252 1.48e-01 9 18.4446520554 1.48e-01 10 18.4445154267 1.48e-01 11 18.4447073251 1.48e-01 12 18.4443876413 1.48e-01 13 18.4439158226 1.48e-01 14 18.4446649813 1.48e-01 15 18.4446911517 1.48e-01 16 18.4456713081 1.48e-01 17 -0.5496817169 2.41e-03 18 -0.5768056291 2.30e-04 19 -0.5772072953 5.36e-05 20 -0.5772559850 1.78e-05 21 -0.5772688089 7.12e-06 22 -0.5772714472 9.98e-07 23 -0.5772714866 2.61e-08 24 -0.5772714866 2.34e-09 25 -0.5772714866 1.35e-10 Convergence criterion met --------------------------------------- SCF time: CPU 3.56s wall 3.00s = 2.000000000 SCF energy in the final basis set = -0.5772714866 Total energy in the final basis set = -0.5772714866 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 0.052559 0.006656 2 0 20 0.002490 0.000564 3 11 9 0.002972 0.001467 4 18 2 0.000066 0.000031 5 20 0 0.000006 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -9.1912 Total energy for state 1: -0.91504120 au : 0.0406 S( 2) --> S( 1) amplitude = 0.9989 alpha Excited state 2: excitation energy (eV) = 3.4365 Total energy for state 2: -0.45098303 au : 1.1716 S( 2) --> S( 2) amplitude = 0.9912 alpha Excited state 3: excitation energy (eV) = 4.3144 Total energy for state 3: -0.41871915 au : 0.9746 S( 2) --> V( 1) amplitude = 0.9982 alpha Excited state 4: excitation energy (eV) = 8.0846 Total energy for state 4: -0.28016713 au : 0.8926 S( 1) --> S( 1) amplitude = 0.9721 alpha Excited state 5: excitation energy (eV) = 9.3835 Total energy for state 5: -0.23243342 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9997 alpha Excited state 6: excitation energy (eV) = 9.3835 Total energy for state 6: -0.23243342 au : 1.0000 S( 2) --> V( 2) amplitude = 0.9997 alpha Excited state 7: excitation energy (eV) = 12.8643 Total energy for state 7: -0.10451777 au : 0.9381 S( 2) --> V( 4) amplitude = 0.9855 alpha Excited state 8: excitation energy (eV) = 18.6550 Total energy for state 8: 0.10828664 au : 1.0000 S( 2) --> V( 6) amplitude = 0.9990 alpha Excited state 9: excitation energy (eV) = 18.6550 Total energy for state 9: 0.10828664 au : 1.0000 S( 2) --> V( 5) amplitude = 0.9990 alpha Excited state 10: excitation energy (eV) = 18.8583 Total energy for state 10: 0.11575716 au : 0.9940 S( 2) --> V( 7) amplitude = 0.9968 alpha Excited state 11: excitation energy (eV) = 23.5998 Total energy for state 11: 0.29000437 au : 0.9874 S( 2) --> V( 8) amplitude = 0.9987 alpha Excited state 12: excitation energy (eV) = 25.9938 Total energy for state 12: 0.37798376 au : 0.0163 S( 1) --> S( 2) amplitude = 0.9743 alpha S( 1) --> V( 4) amplitude = -0.2077 alpha Excited state 13: excitation energy (eV) = 26.3673 Total energy for state 13: 0.39171031 au : 1.0022 S( 1) --> S( 1) amplitude = 0.1502 alpha S( 1) --> V( 1) amplitude = 0.9592 alpha S( 2) --> V( 9) amplitude = 0.2146 alpha Excited state 14: excitation energy (eV) = 26.9903 Total energy for state 14: 0.41460489 au : 0.9977 S( 1) --> V( 1) amplitude = -0.2131 alpha S( 2) --> V( 9) amplitude = 0.9755 alpha Excited state 15: excitation energy (eV) = 30.3509 Total energy for state 15: 0.53810450 au : 1.0000 S( 1) --> V( 3) amplitude = 0.9968 alpha Excited state 16: excitation energy (eV) = 30.3509 Total energy for state 16: 0.53810450 au : 1.0000 S( 1) --> V( 2) amplitude = 0.9968 alpha Excited state 17: excitation energy (eV) = 34.2501 Total energy for state 17: 0.68139800 au : 0.9909 S( 1) --> S( 2) amplitude = 0.2132 alpha S( 1) --> V( 4) amplitude = 0.9693 alpha Excited state 18: excitation energy (eV) = 37.4885 Total energy for state 18: 0.80040600 au : 0.9983 S( 2) --> V( 10) amplitude = 0.9931 alpha Excited state 19: excitation energy (eV) = 40.7673 Total energy for state 19: 0.92089965 au : 1.0000 S( 1) --> V( 6) amplitude = -0.9936 alpha Excited state 20: excitation energy (eV) = 40.7673 Total energy for state 20: 0.92089965 au : 1.0000 S( 1) --> V( 5) amplitude = 0.9936 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.17s System time 0.00s Wall time 1.49s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.9493 -0.1012 -- Virtual -- 0.0653 0.2660 0.2660 0.3255 0.5870 0.6108 0.6108 0.7713 0.9209 1.2243 1.3859 1.3859 1.6691 1.6691 1.8608 1.9440 1.9440 2.2802 2.2802 2.3268 2.3268 2.4624 2.5371 2.9027 3.4626 3.5360 3.5360 3.7656 3.7656 4.7283 5.2616 5.3053 5.3053 5.4120 5.4120 6.3853 6.3854 6.4680 6.4680 6.5104 6.6878 6.6878 6.7652 6.7652 6.8032 7.0615 7.0615 7.3586 7.3588 8.2890 8.4994 8.5642 8.5642 9.1494 9.6275 9.6275 10.2001 10.2001 10.7642 10.8084 10.8089 12.9844 13.2235 14.5962 14.5962 17.8057 26.8078 33.6116 -------------------------------------------------------------- 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 -3.4784 XY 0.0000 YY -3.4784 XZ 0.0000 YZ 0.0000 ZZ -9.2662 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 -6.5882 XXXY 0.0000 XXYY -2.1961 XYYY 0.0000 YYYY -6.5882 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -6.5941 XYZZ 0.0000 YYZZ -6.5941 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -33.8266 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:31:342021FriJan2216:31:342021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.5\\\@ Total job time: 5.42s(wall), 4.84s(cpu) Fri Jan 22 16:31:34 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************