Running Job 1 of 1 h2_3.05.inp qchem h2_3.05.inp_14748.0 /mnt/beegfs/tmpdir/qchem14748/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.05.inp_14748.0 /mnt/beegfs/tmpdir/qchem14748/ 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 16:34:59 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem14748// 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 3.05 $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 -1.5250000000 2 H 0.0000000000 0.0000000000 1.5250000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.17350072 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) 3.050000 A cutoff of 1.0D-12 yielded 199 shell pairs There are 2533 function pairs Smallest overlap matrix eigenvalue = 1.78E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000005 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 0.1051648593 7.24e-04 2 -0.9715525628 8.03e-03 3 -0.9727247876 7.80e-03 4 -0.9941944837 1.86e-03 5 -0.9966035184 2.28e-05 6 -0.9966033319 3.04e-05 7 -0.9966040907 1.62e-06 8 -0.9966040923 2.45e-08 9 -0.9966040923 5.16e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.23s wall 1.00s = 2.000000000 SCF energy in the final basis set = -0.9966040923 Total energy in the final basis set = -0.9966040923 Q-Chem warning in module 0, line 198: OriOrb: Failure to resolve orbital degeneracies. 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 0.046311 0.004378 2 0 20 0.001509 0.000140 3 6 14 0.000029 0.000003 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) = 4.7898 Total energy for state 1: -0.82058395 au : 0.0384 S( 1) --> S( 2) amplitude = 0.5508 alpha S( 1) --> V( 2) amplitude = -0.1695 alpha S( 2) --> S( 1) amplitude = 0.7924 alpha S( 2) --> V( 1) amplitude = -0.1944 alpha Excited state 2: excitation energy (eV) = 4.9083 Total energy for state 2: -0.81622703 au : 1.9617 S( 1) --> S( 1) amplitude = 0.7136 alpha S( 1) --> V( 1) amplitude = -0.1874 alpha S( 2) --> S( 2) amplitude = 0.6470 alpha S( 2) --> V( 2) amplitude = -0.1861 alpha Excited state 3: excitation energy (eV) = 9.4372 Total energy for state 3: -0.64979413 au : 0.1993 S( 1) --> S( 1) amplitude = -0.6832 alpha S( 2) --> S( 2) amplitude = 0.7240 alpha Excited state 4: excitation energy (eV) = 9.5835 Total energy for state 4: -0.64441831 au : 0.1924 S( 1) --> S( 2) amplitude = 0.7930 alpha S( 2) --> S( 1) amplitude = -0.5929 alpha Excited state 5: excitation energy (eV) = 14.6434 Total energy for state 5: -0.45846849 au : 0.9586 S( 1) --> S( 2) amplitude = 0.2513 alpha S( 1) --> V( 2) amplitude = 0.5863 alpha S( 2) --> V( 1) amplitude = 0.7514 alpha Excited state 6: excitation energy (eV) = 14.6532 Total energy for state 6: -0.45811060 au : 1.0290 S( 1) --> V( 1) amplitude = 0.6324 alpha S( 2) --> S( 2) amplitude = 0.2302 alpha S( 2) --> V( 2) amplitude = 0.7177 alpha Excited state 7: excitation energy (eV) = 17.6547 Total energy for state 7: -0.34780710 au : 0.8672 S( 1) --> V( 2) amplitude = 0.6231 alpha S( 1) --> V( 8) amplitude = -0.1745 alpha S( 2) --> V( 1) amplitude = -0.5075 alpha S( 2) --> V( 3) amplitude = -0.5680 alpha Excited state 8: excitation energy (eV) = 17.7703 Total energy for state 8: -0.34355684 au : 0.8364 S( 1) --> V( 1) amplitude = 0.6882 alpha S( 1) --> V( 3) amplitude = 0.3850 alpha S( 2) --> V( 2) amplitude = -0.5945 alpha S( 2) --> V( 8) amplitude = 0.1532 alpha Excited state 9: excitation energy (eV) = 18.6986 Total energy for state 9: -0.30944336 au : 0.9631 S( 1) --> V( 2) amplitude = 0.4753 alpha S( 1) --> V( 8) amplitude = 0.1599 alpha S( 2) --> V( 1) amplitude = -0.3548 alpha S( 2) --> V( 3) amplitude = 0.7859 alpha Excited state 10: excitation energy (eV) = 19.0244 Total energy for state 10: -0.29746933 au : 0.9868 S( 1) --> V( 1) amplitude = -0.2879 alpha S( 1) --> V( 3) amplitude = 0.8783 alpha S( 2) --> V( 2) amplitude = 0.2979 alpha S( 2) --> V( 8) amplitude = 0.2284 alpha Excited state 11: excitation energy (eV) = 19.1297 Total energy for state 11: -0.29360031 au : 1.0000 S( 1) --> V( 6) amplitude = -0.5572 alpha S( 2) --> V( 4) amplitude = 0.8294 alpha Excited state 12: excitation energy (eV) = 19.1297 Total energy for state 12: -0.29360031 au : 1.0000 S( 1) --> V( 7) amplitude = 0.5572 alpha S( 2) --> V( 5) amplitude = 0.8294 alpha Excited state 13: excitation energy (eV) = 19.2669 Total energy for state 13: -0.28855681 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7367 alpha S( 2) --> V( 6) amplitude = -0.6749 alpha Excited state 14: excitation energy (eV) = 19.2669 Total energy for state 14: -0.28855681 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7367 alpha S( 2) --> V( 7) amplitude = 0.6749 alpha Excited state 15: excitation energy (eV) = 22.9831 Total energy for state 15: -0.15198999 au : 1.0000 S( 1) --> V( 4) amplitude = 0.6756 alpha S( 2) --> V( 6) amplitude = 0.7372 alpha Excited state 16: excitation energy (eV) = 22.9831 Total energy for state 16: -0.15198999 au : 1.0000 S( 1) --> V( 5) amplitude = -0.6756 alpha S( 2) --> V( 7) amplitude = 0.7372 alpha Excited state 17: excitation energy (eV) = 23.1287 Total energy for state 17: -0.14663920 au : 1.0000 S( 1) --> V( 6) amplitude = 0.8298 alpha S( 2) --> V( 4) amplitude = 0.5580 alpha Excited state 18: excitation energy (eV) = 23.1287 Total energy for state 18: -0.14663920 au : 1.0000 S( 1) --> V( 7) amplitude = 0.8298 alpha S( 2) --> V( 5) amplitude = -0.5580 alpha Excited state 19: excitation energy (eV) = 25.0799 Total energy for state 19: -0.07493629 au : 0.9974 S( 1) --> V( 3) amplitude = -0.2719 alpha S( 2) --> V( 8) amplitude = 0.9600 alpha Excited state 20: excitation energy (eV) = 25.5951 Total energy for state 20: -0.05600004 au : 0.9971 S( 1) --> V( 8) amplitude = 0.9700 alpha S( 2) --> V( 3) amplitude = -0.2328 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.94s System time 0.00s Wall time 1.19s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3951 -0.3738 -- Virtual -- 0.1918 0.2145 0.3332 0.3875 0.3875 0.4186 0.4186 0.5395 1.0032 1.0482 1.6391 1.6805 1.6805 1.7262 1.7262 1.7994 1.9316 1.9316 1.9329 1.9332 1.9334 1.9336 1.9361 1.9371 1.9371 2.0411 2.8550 2.9268 4.2446 4.2446 4.2491 4.2867 4.2867 4.4054 5.8654 5.8654 5.8654 5.8654 5.8655 5.8655 5.8655 5.8655 5.8656 5.8656 5.8656 5.8656 5.8660 5.8671 7.8809 7.8845 7.8845 7.8856 7.8857 7.8859 7.8860 7.8876 7.8876 7.9082 9.3068 9.3554 9.4470 9.4470 9.4573 9.4672 9.4672 9.5194 21.9695 22.4408 -------------------------------------------------------------- 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 -2.7493 XY -0.0000 YY -2.7493 XZ 0.0000 YZ 0.0000 ZZ -2.8417 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 -3.5694 XXXY -0.0000 XXYY -1.1898 XYYY -0.0000 YYYY -3.5694 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.6378 XYZZ -0.0000 YYZZ -7.6378 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -42.5370 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:35:012021FriJan2216:35:012021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.05\\\@ Total job time: 2.72s(wall), 2.28s(cpu) Fri Jan 22 16:35:01 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************