Running Job 1 of 1 h2_2,35.inp qchem h2_2,35.inp_23984.0 /mnt/beegfs/tmpdir/qchem23984/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,35.inp_23984.0 /mnt/beegfs/tmpdir/qchem23984/ 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 15:30:22 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem23984// 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 2.35 $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 -1.1750000000 2 H 0.0000000000 0.0000000000 1.1750000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.22518179 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) 2.350000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.72E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000030 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 0.1467171970 7.63e-04 2 -0.9789077324 2.59e-03 3 -0.9783076616 2.63e-03 4 -0.9983042735 6.29e-04 5 -1.0000941553 3.27e-05 6 -1.0000995241 2.67e-07 7 -1.0000995244 9.55e-08 8 -1.0000995245 5.39e-09 9 -1.0000995245 2.02e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.29s wall 2.00s = 2.000000000 SCF energy in the final basis set = -1.0000995245 Total energy in the final basis set = -1.0000995245 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 0.018694 0.001869 2 0 16 0.000618 0.000147 3 13 3 0.000011 0.000004 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) = 6.4365 Total energy for state 1: -0.76356095 au : 0.1093 S( 1) --> S( 2) amplitude = -0.1925 alpha S( 2) --> S( 1) amplitude = 0.9773 alpha Excited state 2: excitation energy (eV) = 7.5516 Total energy for state 2: -0.72258380 au : 1.8483 S( 1) --> S( 1) amplitude = 0.8094 alpha S( 2) --> S( 2) amplitude = -0.5757 alpha Excited state 3: excitation energy (eV) = 9.1086 Total energy for state 3: -0.66536332 au : 0.2215 S( 1) --> S( 1) amplitude = 0.5817 alpha S( 2) --> S( 2) amplitude = 0.8122 alpha Excited state 4: excitation energy (eV) = 10.2730 Total energy for state 4: -0.62257313 au : 0.1743 S( 1) --> S( 2) amplitude = 0.9750 alpha S( 2) --> S( 1) amplitude = 0.2000 alpha Excited state 5: excitation energy (eV) = 15.4491 Total energy for state 5: -0.43235434 au : 0.9093 S( 1) --> V( 2) amplitude = -0.2573 alpha S( 2) --> V( 1) amplitude = 0.9600 alpha Excited state 6: excitation energy (eV) = 15.8879 Total energy for state 6: -0.41623002 au : 1.0663 S( 1) --> V( 1) amplitude = -0.4474 alpha S( 2) --> V( 2) amplitude = 0.8858 alpha Excited state 7: excitation energy (eV) = 17.4313 Total energy for state 7: -0.35950989 au : 0.8776 S( 1) --> V( 1) amplitude = 0.8909 alpha S( 2) --> V( 2) amplitude = 0.4524 alpha Excited state 8: excitation energy (eV) = 17.9016 Total energy for state 8: -0.34222830 au : 0.8429 S( 1) --> V( 2) amplitude = 0.9596 alpha S( 2) --> V( 1) amplitude = 0.2653 alpha Excited state 9: excitation energy (eV) = 19.5890 Total energy for state 9: -0.28021753 au : 1.0000 S( 2) --> V( 4) amplitude = 0.9903 alpha Excited state 10: excitation energy (eV) = 19.5890 Total energy for state 10: -0.28021753 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9903 alpha Excited state 11: excitation energy (eV) = 19.8356 Total energy for state 11: -0.27115536 au : 0.9867 S( 2) --> V( 5) amplitude = 0.9955 alpha Excited state 12: excitation energy (eV) = 20.9229 Total energy for state 12: -0.23119550 au : 1.0000 S( 1) --> V( 4) amplitude = 0.9301 alpha S( 2) --> V( 7) amplitude = 0.3670 alpha Excited state 13: excitation energy (eV) = 20.9229 Total energy for state 13: -0.23119550 au : 1.0000 S( 1) --> V( 3) amplitude = 0.9301 alpha S( 2) --> V( 6) amplitude = -0.3670 alpha Excited state 14: excitation energy (eV) = 21.3049 Total energy for state 14: -0.21715747 au : 0.9917 S( 1) --> V( 5) amplitude = 0.9955 alpha Excited state 15: excitation energy (eV) = 22.7325 Total energy for state 15: -0.16469605 au : 1.0000 S( 1) --> V( 4) amplitude = -0.3672 alpha S( 2) --> V( 7) amplitude = 0.9301 alpha Excited state 16: excitation energy (eV) = 22.7325 Total energy for state 16: -0.16469605 au : 1.0000 S( 1) --> V( 3) amplitude = 0.3672 alpha S( 2) --> V( 6) amplitude = 0.9301 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.85s System time 0.00s Wall time 3.67s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3490 -0.2930 -- Virtual -- 0.1672 0.1790 0.2938 0.3068 0.3068 0.4005 0.4005 0.6038 0.9201 1.0070 1.5868 1.5868 1.6431 1.6431 1.6612 1.7206 1.7464 1.8011 1.8011 1.8385 1.8385 1.8520 1.8521 1.9448 1.9448 2.3440 2.8156 2.8188 4.1471 4.1471 4.1741 4.1900 4.1900 4.3538 5.7395 5.7428 5.7428 5.7445 5.7445 5.7452 5.7452 5.7452 5.7452 5.7454 5.7455 5.7527 5.7527 5.7980 7.6526 7.6983 7.6983 7.7348 7.7349 7.7441 7.7442 7.7984 7.7984 8.0761 9.1620 9.1655 9.2682 9.2990 9.2990 9.3239 9.3239 9.4522 22.0038 22.4028 -------------------------------------------------------------- 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 -2.7578 XY -0.0000 YY -2.7578 XZ -0.0000 YZ -0.0000 ZZ -3.1212 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 -3.6212 XXXY -0.0000 XXYY -1.2071 XYYY -0.0000 YYYY -3.6212 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -5.2301 XYZZ -0.0000 YYZZ -5.2301 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -28.4012 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:30:302020ThuDec1715:30:302020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.35\\\@ Total job time: 7.51s(wall), 2.25s(cpu) Thu Dec 17 15:30:30 2020 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************