Running Job 1 of 1 h2_2,90.inp qchem h2_2,90.inp_26446.0 /mnt/beegfs/tmpdir/qchem26446/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,90.inp_26446.0 /mnt/beegfs/tmpdir/qchem26446/ 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 Thu Dec 17 15:31:45 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem26446// 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 2.90 $end $rem JOBTYPE = sp METHOD = B3LYP 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 = 16 RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 H 0.0000000000 0.0000000000 -1.4500000000 2 H 0.0000000000 0.0000000000 1.4500000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.18247490 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) 2.900000 A cutoff of 1.0D-12 yielded 202 shell pairs There are 2589 function pairs Smallest overlap matrix eigenvalue = 1.76E-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: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 Correlation: 0.1900 VWN1RPA + 0.8100 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 0.1077100615 7.20e-04 2 -0.9856112006 2.51e-03 3 -0.9848745891 2.57e-03 4 -1.0024825527 4.86e-04 5 -1.0034687279 2.73e-05 6 -1.0034720730 1.56e-07 7 -1.0034720731 8.06e-08 8 -1.0034720731 2.53e-09 9 -1.0034720731 3.04e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.21s wall 1.00s = 2.000000000 SCF energy in the final basis set = -1.0034720731 Total energy in the final basis set = -1.0034720731 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 16 0.018149 0.001901 2 0 16 0.000701 0.000216 3 13 3 0.000016 0.000007 4 16 0 0.000002 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.0356 Total energy for state 1: -0.74491756 au : 0.1191 S( 1) --> S( 2) amplitude = 0.3290 alpha S( 2) --> S( 1) amplitude = 0.9394 alpha Excited state 2: excitation energy (eV) = 7.4447 Total energy for state 2: -0.72988276 au : 1.8337 S( 1) --> S( 1) amplitude = 0.8219 alpha S( 2) --> S( 2) amplitude = 0.5588 alpha Excited state 3: excitation energy (eV) = 9.1787 Total energy for state 3: -0.66616206 au : 0.2421 S( 1) --> S( 1) amplitude = -0.5652 alpha S( 2) --> S( 2) amplitude = 0.8236 alpha Excited state 4: excitation energy (eV) = 9.6112 Total energy for state 4: -0.65026579 au : 0.1678 S( 1) --> S( 2) amplitude = 0.9385 alpha S( 2) --> S( 1) amplitude = -0.3362 alpha Excited state 5: excitation energy (eV) = 16.0674 Total energy for state 5: -0.41300659 au : 0.8993 S( 1) --> V( 2) amplitude = -0.4974 alpha S( 2) --> V( 1) amplitude = 0.8587 alpha Excited state 6: excitation energy (eV) = 16.1136 Total energy for state 6: -0.41130956 au : 1.0883 S( 1) --> V( 1) amplitude = -0.5543 alpha S( 2) --> V( 2) amplitude = 0.8236 alpha Excited state 7: excitation energy (eV) = 17.6423 Total energy for state 7: -0.35513097 au : 0.8428 S( 1) --> V( 1) amplitude = 0.8275 alpha S( 2) --> V( 2) amplitude = 0.5594 alpha Excited state 8: excitation energy (eV) = 17.6914 Total energy for state 8: -0.35332545 au : 0.8386 S( 1) --> V( 2) amplitude = 0.8619 alpha S( 2) --> V( 1) amplitude = 0.5022 alpha Excited state 9: excitation energy (eV) = 19.2305 Total energy for state 9: -0.29676505 au : 0.9985 S( 2) --> V( 3) amplitude = 0.9939 alpha Excited state 10: excitation energy (eV) = 19.8722 Total energy for state 10: -0.27318247 au : 0.9991 S( 1) --> V( 3) amplitude = 0.9934 alpha Excited state 11: excitation energy (eV) = 20.6652 Total energy for state 11: -0.24403828 au : 1.0000 S( 1) --> V( 6) amplitude = 0.3106 alpha S( 2) --> V( 4) amplitude = 0.9504 alpha Excited state 12: excitation energy (eV) = 20.6652 Total energy for state 12: -0.24403828 au : 1.0000 S( 1) --> V( 7) amplitude = -0.3106 alpha S( 2) --> V( 5) amplitude = 0.9504 alpha Excited state 13: excitation energy (eV) = 21.0974 Total energy for state 13: -0.22815516 au : 1.0000 S( 1) --> V( 4) amplitude = 0.8301 alpha S( 2) --> V( 6) amplitude = 0.5575 alpha Excited state 14: excitation energy (eV) = 21.0974 Total energy for state 14: -0.22815516 au : 1.0000 S( 1) --> V( 5) amplitude = 0.8301 alpha S( 2) --> V( 7) amplitude = -0.5575 alpha Excited state 15: excitation energy (eV) = 22.6312 Total energy for state 15: -0.17178912 au : 1.0000 S( 1) --> V( 4) amplitude = -0.5576 alpha S( 2) --> V( 6) amplitude = 0.8301 alpha Excited state 16: excitation energy (eV) = 22.6312 Total energy for state 16: -0.17178912 au : 1.0000 S( 1) --> V( 5) amplitude = 0.5576 alpha S( 2) --> V( 7) amplitude = 0.8301 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.78s System time 0.00s Wall time 3.18s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3341 -0.3092 -- Virtual -- 0.1621 0.1804 0.2775 0.3311 0.3311 0.3714 0.3714 0.5079 0.9282 0.9910 1.5805 1.5953 1.5953 1.6503 1.6503 1.6880 1.8420 1.8420 1.8449 1.8456 1.8457 1.8464 1.8479 1.8547 1.8547 2.0155 2.7540 2.8247 4.1373 4.1373 4.1846 4.1846 4.1916 4.2795 5.7454 5.7454 5.7454 5.7454 5.7454 5.7454 5.7455 5.7455 5.7455 5.7455 5.7455 5.7455 5.7473 5.7503 7.7284 7.7359 7.7359 7.7386 7.7390 7.7391 7.7395 7.7433 7.7433 7.7846 9.1237 9.1707 9.2957 9.2957 9.3177 9.3177 9.3334 9.3565 21.9071 22.2487 -------------------------------------------------------------- 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 -2.7913 XY 0.0000 YY -2.7913 XZ 0.0000 YZ 0.0000 ZZ -2.9193 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 -3.7084 XXXY 0.0000 XXYY -1.2361 XYYY 0.0000 YYYY -3.7084 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.1819 XYZZ 0.0000 YYZZ -7.1819 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -39.7399 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:31:512020ThuDec1715:31:512020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.9\\\@ Total job time: 5.83s(wall), 2.10s(cpu) Thu Dec 17 15:31:51 2020 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************