Running Job 1 of 1 h2_1.60.inp qchem h2_1.60.inp_44331.0 /mnt/beegfs/tmpdir/qchem44331/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.60.inp_44331.0 /mnt/beegfs/tmpdir/qchem44331/ 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 16:15:23 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem44331// 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 1.60 $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 = 20 RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 H 0.0000000000 0.0000000000 -0.8000000000 2 H 0.0000000000 0.0000000000 0.8000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.33073576 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) 1.600000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.07E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000014 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 0.2431254161 8.63e-04 2 -0.9420240309 2.98e-03 3 -0.9414843344 3.01e-03 4 -0.9700123130 1.06e-03 5 -0.9756253001 5.36e-05 6 -0.9756421134 4.23e-07 7 -0.9756421146 1.36e-07 8 -0.9756421148 6.03e-09 9 -0.9756421148 3.22e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.36s wall 1.00s = 2.000000000 SCF energy in the final basis set = -0.9756421148 Total energy in the final basis set = -0.9756421148 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 0.022765 0.001700 2 0 20 0.000646 0.000335 3 19 1 0.000004 0.000001 4 20 0 0.000003 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 4.2875 Total energy for state 1: -0.81807789 au : 0.0931 S( 2) --> S( 1) amplitude = 0.9944 alpha Excited state 2: excitation energy (eV) = 7.6996 Total energy for state 2: -0.69268760 au : 1.7747 S( 1) --> S( 1) amplitude = -0.5162 alpha S( 2) --> S( 2) amplitude = 0.8477 alpha Excited state 3: excitation energy (eV) = 9.0256 Total energy for state 3: -0.64395860 au : 0.2998 S( 1) --> S( 1) amplitude = 0.8494 alpha S( 2) --> S( 2) amplitude = 0.5235 alpha Excited state 4: excitation energy (eV) = 12.5624 Total energy for state 4: -0.51398312 au : 0.2684 S( 1) --> S( 2) amplitude = 0.9466 alpha S( 2) --> V( 1) amplitude = -0.2892 alpha Excited state 5: excitation energy (eV) = 13.1372 Total energy for state 5: -0.49285816 au : 0.8630 S( 1) --> S( 2) amplitude = 0.2994 alpha S( 2) --> V( 1) amplitude = 0.9515 alpha Excited state 6: excitation energy (eV) = 15.3704 Total energy for state 6: -0.41079017 au : 0.9959 S( 1) --> V( 1) amplitude = -0.2117 alpha S( 2) --> V( 2) amplitude = 0.9690 alpha Excited state 7: excitation energy (eV) = 17.2818 Total energy for state 7: -0.34054928 au : 1.0000 S( 2) --> V( 4) amplitude = 0.9988 alpha Excited state 8: excitation energy (eV) = 17.2818 Total energy for state 8: -0.34054928 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9988 alpha Excited state 9: excitation energy (eV) = 17.6317 Total energy for state 9: -0.32769046 au : 0.9382 S( 1) --> V( 1) amplitude = 0.9732 alpha S( 2) --> V( 2) amplitude = 0.2185 alpha Excited state 10: excitation energy (eV) = 19.9460 Total energy for state 10: -0.24263863 au : 0.8091 S( 1) --> V( 2) amplitude = 0.9840 alpha Excited state 11: excitation energy (eV) = 21.3880 Total energy for state 11: -0.18964660 au : 0.9884 S( 2) --> V( 5) amplitude = 0.9903 alpha Excited state 12: excitation energy (eV) = 21.4919 Total energy for state 12: -0.18582869 au : 1.0000 S( 1) --> V( 4) amplitude = 0.9338 alpha S( 2) --> V( 7) amplitude = 0.3575 alpha Excited state 13: excitation energy (eV) = 21.4919 Total energy for state 13: -0.18582869 au : 1.0000 S( 1) --> V( 3) amplitude = 0.9338 alpha S( 2) --> V( 6) amplitude = -0.3575 alpha Excited state 14: excitation energy (eV) = 22.9127 Total energy for state 14: -0.13361441 au : 1.0000 S( 1) --> V( 4) amplitude = -0.3576 alpha S( 2) --> V( 7) amplitude = 0.9338 alpha Excited state 15: excitation energy (eV) = 22.9127 Total energy for state 15: -0.13361441 au : 1.0000 S( 1) --> V( 3) amplitude = 0.3576 alpha S( 2) --> V( 6) amplitude = 0.9338 alpha Excited state 16: excitation energy (eV) = 25.8065 Total energy for state 16: -0.02727000 au : 0.9963 S( 1) --> V( 5) amplitude = 0.9946 alpha Excited state 17: excitation energy (eV) = 27.2268 Total energy for state 17: 0.02492500 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9987 alpha Excited state 18: excitation energy (eV) = 27.2268 Total energy for state 18: 0.02492500 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9987 alpha Excited state 19: excitation energy (eV) = 30.6174 Total energy for state 19: 0.14952605 au : 1.0000 S( 2) --> V( 8) amplitude = 0.9949 alpha Excited state 20: excitation energy (eV) = 35.0911 Total energy for state 20: 0.31393104 au : 0.9989 S( 1) --> V( 8) amplitude = 0.9945 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.92s System time 0.00s Wall time 1.17s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.4044 -0.2386 -- Virtual -- 0.1457 0.1858 0.2728 0.2728 0.3959 0.4667 0.4667 0.7472 0.9590 1.0136 1.3998 1.5323 1.5323 1.6861 1.6861 1.6872 1.6872 1.7434 1.7434 1.9387 1.9387 1.9690 2.1980 2.3741 2.3741 2.7464 2.8086 3.2230 4.1019 4.1019 4.2326 4.2326 4.3283 4.5079 5.4258 5.4258 5.5150 5.5983 5.5984 5.7220 5.7220 5.7515 5.7515 5.8848 5.8848 6.3608 6.3608 7.2430 7.6838 7.6843 7.7288 7.7288 7.8004 7.8009 8.1586 8.1586 8.2171 8.8200 9.1150 9.3037 9.3037 9.3309 9.3309 9.4571 9.5130 9.6164 22.2603 22.9613 -------------------------------------------------------------- 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 -2.6598 XY 0.0000 YY -2.6598 XZ -0.0000 YZ -0.0000 ZZ -3.8590 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 -3.3943 XXXY 0.0000 XXYY -1.1314 XYYY 0.0000 YYYY -3.3943 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -3.5148 XYZZ -0.0000 YYZZ -3.5148 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -18.6927 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:15:262021FriJan2216:15:262021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.6\\\@ Total job time: 2.90s(wall), 2.39s(cpu) Fri Jan 22 16:15:26 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************