Running Job 1 of 1 h2_0.90.inp qchem h2_0.90.inp_34439.0 /mnt/beegfs/tmpdir/qchem34439/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.90.inp_34439.0 /mnt/beegfs/tmpdir/qchem34439/ 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 16:32:12 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem34439// 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 0.90 $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 -0.4500000000 2 H 0.0000000000 0.0000000000 0.4500000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.58797468 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) 0.900000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 9.11E-05 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000004 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 0.4836528160 1.03e-03 2 8.0944654401 1.34e-01 3 8.0837144811 1.34e-01 4 8.0851736186 1.34e-01 5 8.0667425199 1.33e-01 6 8.0673396275 1.33e-01 7 8.0635657812 1.33e-01 8 8.0651627490 1.33e-01 9 8.0643920949 1.33e-01 10 8.0454545991 1.33e-01 11 8.0506133720 1.33e-01 12 8.0436403953 1.33e-01 13 8.0469176204 1.33e-01 14 8.0623907871 1.33e-01 15 8.0351215656 1.33e-01 16 8.0532608948 1.33e-01 17 -0.8108129948 2.44e-03 18 -0.8439134176 4.55e-04 19 -0.8459826107 9.80e-05 20 -0.8461002771 1.40e-05 21 -0.8461046732 3.80e-06 22 -0.8461050160 2.08e-07 23 -0.8461050164 1.68e-08 24 -0.8461050164 1.32e-09 25 -0.8461050164 1.05e-10 Convergence criterion met --------------------------------------- SCF time: CPU 3.61s wall 3.00s = 2.000000000 SCF energy in the final basis set = -0.8461050164 Total energy in the final basis set = -0.8461050164 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 0.059662 0.005081 2 0 20 0.002342 0.000397 3 7 13 0.000050 0.000011 4 20 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) = -3.5473 Total energy for state 1: -0.97646505 au : 0.0391 S( 2) --> S( 1) amplitude = 0.9911 alpha Excited state 2: excitation energy (eV) = 4.5416 Total energy for state 2: -0.67920402 au : 1.5665 S( 1) --> S( 1) amplitude = -0.3135 alpha S( 2) --> S( 2) amplitude = 0.9274 alpha S( 2) --> V( 4) amplitude = 0.1941 alpha Excited state 3: excitation energy (eV) = 7.4176 Total energy for state 3: -0.57351399 au : 0.9694 S( 2) --> V( 1) amplitude = 0.9912 alpha Excited state 4: excitation energy (eV) = 7.6437 Total energy for state 4: -0.56520314 au : 0.5923 S( 1) --> S( 1) amplitude = 0.9032 alpha S( 1) --> V( 1) amplitude = -0.1889 alpha S( 2) --> S( 2) amplitude = 0.3484 alpha Excited state 5: excitation energy (eV) = 11.9183 Total energy for state 5: -0.40811396 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9989 alpha Excited state 6: excitation energy (eV) = 11.9183 Total energy for state 6: -0.40811396 au : 1.0000 S( 2) --> V( 2) amplitude = 0.9989 alpha Excited state 7: excitation energy (eV) = 13.1645 Total energy for state 7: -0.36231787 au : 0.8533 S( 1) --> S( 1) amplitude = 0.2174 alpha S( 2) --> V( 4) amplitude = 0.9647 alpha Excited state 8: excitation energy (eV) = 17.6879 Total energy for state 8: -0.19608697 au : 0.1771 S( 1) --> S( 2) amplitude = 0.9149 alpha S( 1) --> V( 4) amplitude = 0.2317 alpha S( 2) --> V( 7) amplitude = -0.3243 alpha Excited state 9: excitation energy (eV) = 19.9598 Total energy for state 9: -0.11259547 au : 1.0000 S( 1) --> V( 3) amplitude = -0.1876 alpha S( 2) --> V( 6) amplitude = 0.9818 alpha Excited state 10: excitation energy (eV) = 19.9598 Total energy for state 10: -0.11259547 au : 1.0000 S( 1) --> V( 2) amplitude = 0.1876 alpha S( 2) --> V( 5) amplitude = 0.9818 alpha Excited state 11: excitation energy (eV) = 20.0778 Total energy for state 11: -0.10826090 au : 0.9147 S( 1) --> S( 2) amplitude = 0.3315 alpha S( 2) --> V( 7) amplitude = 0.9419 alpha Excited state 12: excitation energy (eV) = 20.1833 Total energy for state 12: -0.10438192 au : 0.9980 S( 1) --> S( 1) amplitude = 0.1910 alpha S( 1) --> V( 1) amplitude = 0.9742 alpha Excited state 13: excitation energy (eV) = 24.3398 Total energy for state 13: 0.04836716 au : 1.0000 S( 1) --> V( 3) amplitude = 0.9808 alpha S( 2) --> V( 6) amplitude = 0.1882 alpha Excited state 14: excitation energy (eV) = 24.3398 Total energy for state 14: 0.04836716 au : 1.0000 S( 1) --> V( 2) amplitude = 0.9808 alpha S( 2) --> V( 5) amplitude = -0.1882 alpha Excited state 15: excitation energy (eV) = 25.5679 Total energy for state 15: 0.09349957 au : 0.9137 S( 1) --> S( 2) amplitude = -0.2262 alpha S( 1) --> V( 4) amplitude = 0.9607 alpha Excited state 16: excitation energy (eV) = 28.7591 Total energy for state 16: 0.21077421 au : 0.9910 S( 2) --> V( 9) amplitude = 0.9940 alpha Excited state 17: excitation energy (eV) = 28.8170 Total energy for state 17: 0.21290048 au : 0.9987 S( 1) --> V( 7) amplitude = 0.1828 alpha S( 2) --> V( 8) amplitude = 0.9810 alpha Excited state 18: excitation energy (eV) = 33.0462 Total energy for state 18: 0.36832070 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9983 alpha Excited state 19: excitation energy (eV) = 33.0462 Total energy for state 19: 0.36832071 au : 1.0000 S( 1) --> V( 5) amplitude = 0.9983 alpha Excited state 20: excitation energy (eV) = 33.0849 Total energy for state 20: 0.36974454 au : 0.9976 S( 1) --> V( 7) amplitude = 0.9776 alpha S( 2) --> V( 8) amplitude = -0.1869 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.06s System time 0.00s Wall time 1.75s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.6648 -0.1739 -- Virtual -- 0.1248 0.2584 0.2950 0.2950 0.5662 0.5948 0.5948 0.8988 0.9206 1.0913 1.4685 1.4685 1.6849 1.6849 1.7459 1.9244 1.9244 2.1499 2.1499 2.2604 2.2604 2.3157 2.6842 2.9672 2.9804 2.9804 3.1368 4.0461 4.0461 4.0703 4.4710 4.4710 4.5264 5.4460 5.4460 5.5324 5.5324 6.2118 6.2118 6.5669 6.5669 6.6574 7.3991 7.3991 7.4068 7.4069 7.5451 7.6885 7.6887 8.0697 8.0697 8.0864 8.0866 8.3954 8.8842 9.0976 9.1379 9.3694 9.3694 9.4003 9.4003 10.6180 10.7066 10.7066 10.9142 13.6737 22.8388 25.6847 -------------------------------------------------------------- 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 -2.8051 XY 0.0000 YY -2.8051 XZ -0.0000 YZ -0.0000 ZZ -6.0158 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 -4.0519 XXXY 0.0000 XXYY -1.3506 XYYY 0.0000 YYYY -4.0519 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -3.9116 XYZZ -0.0000 YYZZ -3.9116 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -20.2706 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:32:182021FriJan2216:32:182021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.9\\\@ Total job time: 5.71s(wall), 4.79s(cpu) Fri Jan 22 16:32:18 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************