Running Job 1 of 1 h2_1.00.inp qchem h2_1.00.inp_36103.0 /mnt/beegfs/tmpdir/qchem36103/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.00.inp_36103.0 /mnt/beegfs/tmpdir/qchem36103/ 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 16:32:25 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem36103// 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 1.00 $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 -0.5000000000 2 H 0.0000000000 0.0000000000 0.5000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.52917721 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) 1.000000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.71E-04 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 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 0.4299915252 1.00e-03 2 -0.1682030528 4.91e-02 3 -0.2061522678 4.77e-02 4 -0.2197123310 4.72e-02 5 -0.2699274729 4.52e-02 6 -0.6316404903 2.75e-02 7 -0.6571648661 2.58e-02 8 -0.6960329577 2.30e-02 9 -0.7571161650 1.78e-02 10 -0.8398260418 8.06e-03 11 -0.8722874834 1.94e-03 12 -0.8766869838 2.75e-04 13 -0.8768351198 1.73e-05 14 -0.8768357855 3.71e-06 15 -0.8768358390 2.93e-07 16 -0.8768358405 6.13e-08 17 -0.8768358405 2.82e-09 18 -0.8768358405 2.13e-10 Convergence criterion met --------------------------------------- SCF time: CPU 2.59s wall 3.00s = 2.000000000 SCF energy in the final basis set = -0.8768358405 Total energy in the final basis set = -0.8768358405 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 0.060295 0.004858 2 0 20 0.002105 0.000196 3 7 13 0.000043 0.000007 4 20 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -2.3854 Total energy for state 1: -0.96449873 au : 0.0397 S( 2) --> S( 1) amplitude = 0.9880 alpha Excited state 2: excitation energy (eV) = 4.7636 Total energy for state 2: -0.70177495 au : 1.6831 S( 1) --> S( 1) amplitude = 0.3880 alpha S( 2) --> S( 2) amplitude = 0.8915 alpha S( 2) --> V( 4) amplitude = 0.2178 alpha Excited state 3: excitation energy (eV) = 7.7001 Total energy for state 3: -0.59386281 au : 0.4851 S( 1) --> S( 1) amplitude = 0.8716 alpha S( 1) --> V( 1) amplitude = 0.1904 alpha S( 2) --> S( 2) amplitude = -0.4280 alpha Excited state 4: excitation energy (eV) = 8.2311 Total energy for state 4: -0.57435021 au : 0.9681 S( 2) --> V( 1) amplitude = 0.9883 alpha Excited state 5: excitation energy (eV) = 12.5993 Total energy for state 5: -0.41382120 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9985 alpha Excited state 6: excitation energy (eV) = 12.5993 Total energy for state 6: -0.41382120 au : 1.0000 S( 2) --> V( 2) amplitude = 0.9985 alpha Excited state 7: excitation energy (eV) = 13.2865 Total energy for state 7: -0.38856597 au : 0.8498 S( 1) --> S( 1) amplitude = -0.2256 alpha S( 2) --> V( 4) amplitude = 0.9596 alpha Excited state 8: excitation energy (eV) = 16.4387 Total energy for state 8: -0.27272342 au : 0.1430 S( 1) --> S( 2) amplitude = 0.9448 alpha S( 1) --> V( 4) amplitude = 0.2342 alpha S( 2) --> V( 5) amplitude = -0.2167 alpha Excited state 9: excitation energy (eV) = 19.3165 Total energy for state 9: -0.16696667 au : 0.9940 S( 1) --> S( 1) amplitude = -0.1924 alpha S( 1) --> V( 1) amplitude = 0.9716 alpha Excited state 10: excitation energy (eV) = 20.1237 Total energy for state 10: -0.13730190 au : 0.9686 S( 1) --> S( 2) amplitude = 0.2330 alpha S( 2) --> V( 5) amplitude = 0.9698 alpha Excited state 11: excitation energy (eV) = 20.1834 Total energy for state 11: -0.13510811 au : 1.0000 S( 1) --> V( 3) amplitude = -0.2732 alpha S( 2) --> V( 7) amplitude = 0.9614 alpha Excited state 12: excitation energy (eV) = 20.1834 Total energy for state 12: -0.13510811 au : 1.0000 S( 1) --> V( 2) amplitude = -0.2732 alpha S( 2) --> V( 6) amplitude = 0.9614 alpha Excited state 13: excitation energy (eV) = 23.5141 Total energy for state 13: -0.01270886 au : 1.0000 S( 1) --> V( 3) amplitude = 0.9607 alpha S( 2) --> V( 7) amplitude = 0.2739 alpha Excited state 14: excitation energy (eV) = 23.5141 Total energy for state 14: -0.01270886 au : 1.0000 S( 1) --> V( 2) amplitude = 0.9607 alpha S( 2) --> V( 6) amplitude = 0.2739 alpha Excited state 15: excitation energy (eV) = 24.1323 Total energy for state 15: 0.01001072 au : 0.8943 S( 1) --> S( 2) amplitude = -0.2241 alpha S( 1) --> V( 4) amplitude = 0.9604 alpha Excited state 16: excitation energy (eV) = 28.9017 Total energy for state 16: 0.18528353 au : 0.9972 S( 1) --> V( 5) amplitude = 0.3222 alpha S( 2) --> V( 8) amplitude = 0.9434 alpha Excited state 17: excitation energy (eV) = 30.0311 Total energy for state 17: 0.22678535 au : 0.9924 S( 2) --> V( 9) amplitude = 0.9945 alpha Excited state 18: excitation energy (eV) = 31.6674 Total energy for state 18: 0.28692061 au : 0.9979 S( 1) --> V( 5) amplitude = 0.9430 alpha S( 2) --> V( 8) amplitude = -0.3242 alpha Excited state 19: excitation energy (eV) = 31.6746 Total energy for state 19: 0.28718399 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9980 alpha Excited state 20: excitation energy (eV) = 31.6746 Total energy for state 20: 0.28718399 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9980 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.05s System time 0.00s Wall time 1.74s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.6201 -0.1950 -- Virtual -- 0.1364 0.2483 0.3008 0.3008 0.5526 0.5863 0.5863 0.9052 0.9272 1.0887 1.4898 1.4898 1.6914 1.6986 1.6986 1.8998 1.8998 2.0795 2.0795 2.2248 2.2248 2.2795 2.7148 2.9394 2.9394 2.9555 3.0572 4.0472 4.1122 4.1122 4.3594 4.4177 4.4177 5.4144 5.4144 5.5362 5.5362 5.9026 6.1143 6.1143 6.1754 6.1754 7.2064 7.2064 7.3280 7.7420 7.7420 7.7461 7.7463 7.9755 7.9757 8.1209 8.1209 8.5417 8.5931 9.0982 9.2177 9.2177 9.2572 9.3989 9.3989 9.9434 9.9434 9.9515 10.5073 12.8513 22.2314 25.9154 -------------------------------------------------------------- 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 -2.7101 XY -0.0000 YY -2.7101 XZ -0.0000 YZ 0.0000 ZZ -5.4655 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 -3.7099 XXXY 0.0000 XXYY -1.2366 XYYY 0.0000 YYYY -3.7099 XXXZ -0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -3.5628 XYZZ 0.0000 YYZZ -3.5628 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -18.5695 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:32:292021FriJan2216:32:292021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1\\\@ Total job time: 4.78s(wall), 3.76s(cpu) Fri Jan 22 16:32:29 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************