Running Job 1 of 1 h2_2.30.inp qchem h2_2.30.inp_6600.0 /mnt/beegfs/tmpdir/qchem6600/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.30.inp_6600.0 /mnt/beegfs/tmpdir/qchem6600/ 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 16:34:04 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem6600// 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 2.30 $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 -1.1500000000 2 H 0.0000000000 0.0000000000 1.1500000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.23007705 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) 2.300000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.71E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000028 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 0.1568396104 7.79e-04 2 -0.9625150620 8.18e-03 3 -0.9638718142 7.94e-03 4 -0.9864618527 2.77e-03 5 -0.9922337474 4.37e-05 6 -0.9922371529 3.47e-05 7 -0.9922385200 2.73e-07 8 -0.9922385202 1.75e-07 9 -0.9922385202 8.57e-09 10 -0.9922385202 1.01e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.45s wall 1.00s = 2.000000000 SCF energy in the final basis set = -0.9922385202 Total energy in the final basis set = -0.9922385202 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 0.052366 0.004236 2 0 20 0.001879 0.000236 3 8 12 0.000039 0.000005 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) = 4.2639 Total energy for state 1: -0.83554260 au : 0.0416 S( 1) --> S( 2) amplitude = -0.3691 alpha S( 1) --> V( 2) amplitude = 0.1517 alpha S( 2) --> S( 1) amplitude = 0.8978 alpha S( 2) --> V( 1) amplitude = 0.1773 alpha Excited state 2: excitation energy (eV) = 4.9783 Total energy for state 2: -0.80928854 au : 1.9631 S( 1) --> S( 1) amplitude = 0.7182 alpha S( 1) --> V( 1) amplitude = 0.1683 alpha S( 2) --> S( 2) amplitude = -0.6385 alpha S( 2) --> V( 2) amplitude = 0.2101 alpha Excited state 3: excitation energy (eV) = 9.0361 Total energy for state 3: -0.66016621 au : 0.1723 S( 1) --> S( 1) amplitude = 0.6690 alpha S( 2) --> S( 2) amplitude = 0.7365 alpha Excited state 4: excitation energy (eV) = 9.8489 Total energy for state 4: -0.63029632 au : 0.1677 S( 1) --> S( 2) amplitude = 0.8855 alpha S( 1) --> V( 2) amplitude = -0.1544 alpha S( 2) --> S( 1) amplitude = 0.4146 alpha Excited state 5: excitation energy (eV) = 14.1650 Total energy for state 5: -0.47168497 au : 0.9589 S( 1) --> S( 2) amplitude = 0.2315 alpha S( 1) --> V( 2) amplitude = 0.3848 alpha S( 2) --> V( 1) amplitude = 0.8777 alpha Excited state 6: excitation energy (eV) = 14.4406 Total energy for state 6: -0.46155596 au : 1.0180 S( 1) --> S( 1) amplitude = -0.1815 alpha S( 1) --> V( 1) amplitude = 0.5410 alpha S( 2) --> S( 2) amplitude = 0.2061 alpha S( 2) --> V( 2) amplitude = 0.7896 alpha Excited state 7: excitation energy (eV) = 17.4468 Total energy for state 7: -0.35107926 au : 0.8865 S( 1) --> V( 1) amplitude = 0.8185 alpha S( 2) --> V( 2) amplitude = -0.5625 alpha Excited state 8: excitation energy (eV) = 17.7925 Total energy for state 8: -0.33837449 au : 0.8998 S( 1) --> V( 2) amplitude = 0.8626 alpha S( 2) --> V( 1) amplitude = -0.4195 alpha S( 2) --> V( 5) amplitude = 0.2393 alpha Excited state 9: excitation energy (eV) = 18.0926 Total energy for state 9: -0.32734891 au : 1.0000 S( 1) --> V( 7) amplitude = 0.2849 alpha S( 2) --> V( 4) amplitude = 0.9579 alpha Excited state 10: excitation energy (eV) = 18.0926 Total energy for state 10: -0.32734891 au : 1.0000 S( 1) --> V( 6) amplitude = 0.2849 alpha S( 2) --> V( 3) amplitude = 0.9579 alpha Excited state 11: excitation energy (eV) = 18.7186 Total energy for state 11: -0.30434418 au : 0.9494 S( 1) --> V( 2) amplitude = -0.2299 alpha S( 2) --> V( 5) amplitude = 0.9547 alpha Excited state 12: excitation energy (eV) = 19.2069 Total energy for state 12: -0.28639740 au : 1.0000 S( 1) --> V( 4) amplitude = 0.8314 alpha S( 2) --> V( 7) amplitude = 0.5543 alpha Excited state 13: excitation energy (eV) = 19.2069 Total energy for state 13: -0.28639740 au : 1.0000 S( 1) --> V( 3) amplitude = 0.8314 alpha S( 2) --> V( 6) amplitude = 0.5543 alpha Excited state 14: excitation energy (eV) = 20.2670 Total energy for state 14: -0.24743889 au : 0.9711 S( 1) --> V( 5) amplitude = 0.9717 alpha S( 2) --> V( 8) amplitude = 0.1939 alpha Excited state 15: excitation energy (eV) = 22.5501 Total energy for state 15: -0.16353882 au : 1.0000 S( 1) --> V( 4) amplitude = -0.5551 alpha S( 2) --> V( 7) amplitude = 0.8316 alpha Excited state 16: excitation energy (eV) = 22.5501 Total energy for state 16: -0.16353882 au : 1.0000 S( 1) --> V( 3) amplitude = -0.5551 alpha S( 2) --> V( 6) amplitude = 0.8316 alpha Excited state 17: excitation energy (eV) = 23.7428 Total energy for state 17: -0.11970582 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9578 alpha S( 2) --> V( 4) amplitude = -0.2859 alpha Excited state 18: excitation energy (eV) = 23.7428 Total energy for state 18: -0.11970582 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9578 alpha S( 2) --> V( 3) amplitude = -0.2859 alpha Excited state 19: excitation energy (eV) = 27.5642 Total energy for state 19: 0.02072646 au : 0.9997 S( 1) --> V( 5) amplitude = -0.1913 alpha S( 2) --> V( 8) amplitude = 0.9778 alpha Excited state 20: excitation energy (eV) = 29.2682 Total energy for state 20: 0.08334724 au : 0.9996 S( 1) --> V( 8) amplitude = 0.9859 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.04s System time 0.00s Wall time 1.72s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.4166 -0.3516 -- Virtual -- 0.1995 0.2123 0.3496 0.3551 0.3551 0.4577 0.4577 0.6711 0.9886 1.0737 1.6687 1.6687 1.7226 1.7226 1.7591 1.7640 1.8530 1.8775 1.8775 1.9243 1.9243 1.9416 1.9416 2.0499 2.0499 2.4752 2.9212 2.9240 4.2370 4.2520 4.2520 4.2983 4.2983 4.4961 5.8539 5.8612 5.8612 5.8645 5.8646 5.8656 5.8656 5.8657 5.8657 5.8661 5.8662 5.8763 5.8763 5.9276 7.7948 7.8378 7.8378 7.8809 7.8810 7.8927 7.8928 7.9578 7.9578 8.2689 9.3506 9.3514 9.4013 9.4488 9.4488 9.4775 9.4775 9.6265 22.0844 22.6109 -------------------------------------------------------------- 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 -2.7059 XY 0.0000 YY -2.7059 XZ -0.0000 YZ -0.0000 ZZ -3.0912 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 -3.4568 XXXY 0.0000 XXYY -1.1523 XYYY 0.0000 YYYY -3.4568 XXXZ -0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -4.9520 XYZZ 0.0000 YYZZ -4.9520 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -26.8977 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:34:072021FriJan2216:34:072021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.3\\\@ Total job time: 3.55s(wall), 2.61s(cpu) Fri Jan 22 16:34:07 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************