Running Job 1 of 1 h2_2.65.inp qchem h2_2.65.inp_10584.0 /mnt/beegfs/tmpdir/qchem10584/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.65.inp_10584.0 /mnt/beegfs/tmpdir/qchem10584/ 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 16:34:33 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem10584// 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 2.65 $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 -1.3250000000 2 H 0.0000000000 0.0000000000 1.3250000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.19968951 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) 2.650000 A cutoff of 1.0D-12 yielded 205 shell pairs There are 2634 function pairs Smallest overlap matrix eigenvalue = 1.73E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000038 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 0.1290850083 7.50e-04 2 -0.9682421982 8.09e-03 3 -0.9694942722 7.86e-03 4 -0.9916334098 2.23e-03 5 -0.9952689160 1.58e-05 6 -0.9952689331 3.29e-05 7 -0.9952699554 9.90e-07 8 -0.9952699561 6.96e-08 9 -0.9952699561 5.61e-09 10 -0.9952699561 9.77e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.41s wall 1.00s = 2.000000000 SCF energy in the final basis set = -0.9952699561 Total energy in the final basis set = -0.9952699561 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 0.048874 0.004302 2 0 20 0.001649 0.000178 3 8 12 0.000033 0.000004 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) = 4.6174 Total energy for state 1: -0.82558282 au : 0.0399 S( 1) --> S( 2) amplitude = 0.4680 alpha S( 1) --> V( 2) amplitude = -0.1636 alpha S( 2) --> S( 1) amplitude = 0.8468 alpha S( 2) --> V( 1) amplitude = 0.1832 alpha Excited state 2: excitation energy (eV) = 4.9348 Total energy for state 2: -0.81391809 au : 1.9618 S( 1) --> S( 1) amplitude = 0.7194 alpha S( 1) --> V( 1) amplitude = 0.1749 alpha S( 2) --> S( 2) amplitude = 0.6398 alpha S( 2) --> V( 2) amplitude = -0.1966 alpha Excited state 3: excitation energy (eV) = 9.2365 Total energy for state 3: -0.65583367 au : 0.1845 S( 1) --> S( 1) amplitude = -0.6732 alpha S( 2) --> S( 2) amplitude = 0.7329 alpha Excited state 4: excitation energy (eV) = 9.6089 Total energy for state 4: -0.64215006 au : 0.1775 S( 1) --> S( 2) amplitude = 0.8422 alpha S( 2) --> S( 1) amplitude = -0.5112 alpha Excited state 5: excitation energy (eV) = 14.5179 Total energy for state 5: -0.46174539 au : 0.9619 S( 1) --> S( 2) amplitude = -0.2410 alpha S( 1) --> V( 2) amplitude = -0.5162 alpha S( 2) --> V( 1) amplitude = 0.8042 alpha Excited state 6: excitation energy (eV) = 14.5708 Total energy for state 6: -0.45980372 au : 1.0273 S( 1) --> S( 1) amplitude = 0.1647 alpha S( 1) --> V( 1) amplitude = -0.5902 alpha S( 2) --> S( 2) amplitude = 0.2153 alpha S( 2) --> V( 2) amplitude = 0.7550 alpha Excited state 7: excitation energy (eV) = 17.7952 Total energy for state 7: -0.34130889 au : 0.8575 S( 1) --> V( 1) amplitude = 0.7855 alpha S( 2) --> V( 2) amplitude = 0.6171 alpha Excited state 8: excitation energy (eV) = 17.9001 Total energy for state 8: -0.33745464 au : 0.8559 S( 1) --> V( 2) amplitude = 0.8279 alpha S( 2) --> V( 1) amplitude = 0.5552 alpha Excited state 9: excitation energy (eV) = 18.1260 Total energy for state 9: -0.32914999 au : 0.9831 S( 1) --> V( 8) amplitude = 0.1690 alpha S( 2) --> V( 3) amplitude = 0.9799 alpha Excited state 10: excitation energy (eV) = 18.7472 Total energy for state 10: -0.30632239 au : 1.0000 S( 1) --> V( 7) amplitude = 0.4152 alpha S( 2) --> V( 5) amplitude = 0.9089 alpha Excited state 11: excitation energy (eV) = 18.7472 Total energy for state 11: -0.30632239 au : 1.0000 S( 1) --> V( 6) amplitude = -0.4152 alpha S( 2) --> V( 4) amplitude = 0.9089 alpha Excited state 12: excitation energy (eV) = 19.0333 Total energy for state 12: -0.29580831 au : 0.9809 S( 1) --> V( 3) amplitude = 0.9722 alpha S( 2) --> V( 8) amplitude = 0.2136 alpha Excited state 13: excitation energy (eV) = 19.2291 Total energy for state 13: -0.28861435 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7872 alpha S( 2) --> V( 7) amplitude = 0.6154 alpha Excited state 14: excitation energy (eV) = 19.2291 Total energy for state 14: -0.28861435 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7872 alpha S( 2) --> V( 6) amplitude = -0.6154 alpha Excited state 15: excitation energy (eV) = 22.7322 Total energy for state 15: -0.15987624 au : 1.0000 S( 1) --> V( 5) amplitude = -0.6162 alpha S( 2) --> V( 7) amplitude = 0.7875 alpha Excited state 16: excitation energy (eV) = 22.7322 Total energy for state 16: -0.15987624 au : 1.0000 S( 1) --> V( 4) amplitude = 0.6162 alpha S( 2) --> V( 6) amplitude = 0.7875 alpha Excited state 17: excitation energy (eV) = 23.2456 Total energy for state 17: -0.14101065 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9090 alpha S( 2) --> V( 5) amplitude = -0.4161 alpha Excited state 18: excitation energy (eV) = 23.2456 Total energy for state 18: -0.14101065 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9090 alpha S( 2) --> V( 4) amplitude = 0.4161 alpha Excited state 19: excitation energy (eV) = 26.3503 Total energy for state 19: -0.02691361 au : 0.9987 S( 1) --> V( 3) amplitude = -0.2128 alpha S( 2) --> V( 8) amplitude = 0.9744 alpha Excited state 20: excitation energy (eV) = 27.3517 Total energy for state 20: 0.00988593 au : 0.9987 S( 1) --> V( 8) amplitude = 0.9824 alpha S( 2) --> V( 3) amplitude = -0.1687 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.01s System time 0.00s Wall time 1.43s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.4037 -0.3649 -- Virtual -- 0.1991 0.2128 0.3264 0.3718 0.3718 0.4360 0.4360 0.6061 0.9796 1.0691 1.6686 1.6686 1.7176 1.7248 1.7311 1.7311 1.9189 1.9208 1.9208 1.9316 1.9319 1.9346 1.9349 1.9653 1.9653 2.2307 2.8901 2.9263 4.2470 4.2470 4.2918 4.2918 4.3475 4.3747 5.8655 5.8655 5.8656 5.8656 5.8656 5.8657 5.8657 5.8657 5.8658 5.8658 5.8664 5.8664 5.8719 5.8849 7.8533 7.8746 7.8746 7.8853 7.8855 7.8872 7.8874 7.9020 7.9020 8.0164 9.3281 9.3502 9.4501 9.4501 9.4695 9.4695 9.5039 9.5192 22.2633 22.3322 -------------------------------------------------------------- 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 -2.7333 XY 0.0000 YY -2.7333 XZ 0.0000 YZ 0.0000 ZZ -2.9383 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 -3.5277 XXXY 0.0000 XXYY -1.1759 XYYY 0.0000 YYYY -3.5277 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -6.0945 XYZZ 0.0000 YYZZ -6.0945 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -33.4947 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:34:362021FriJan2216:34:362021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.65\\\@ Total job time: 3.20s(wall), 2.54s(cpu) Fri Jan 22 16:34:36 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************