Running Job 1 of 1 h2_2,80.inp qchem h2_2,80.inp_26066.0 /mnt/beegfs/tmpdir/qchem26066/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,80.inp_26066.0 /mnt/beegfs/tmpdir/qchem26066/ 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 15:31:31 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem26066// 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 2.80 $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 -1.4000000000 2 H 0.0000000000 0.0000000000 1.4000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.18899186 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) 2.800000 A cutoff of 1.0D-12 yielded 204 shell pairs There are 2625 function pairs Smallest overlap matrix eigenvalue = 1.74E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000042 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 0.1136628886 7.27e-04 2 -0.9848979222 2.51e-03 3 -0.9841862620 2.58e-03 4 -1.0020669897 5.07e-04 5 -1.0031535066 2.80e-05 6 -1.0031570872 1.55e-07 7 -1.0031570873 8.45e-08 8 -1.0031570873 2.93e-09 9 -1.0031570873 2.85e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.20s wall 1.00s = 2.000000000 SCF energy in the final basis set = -1.0031570873 Total energy in the final basis set = -1.0031570873 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 0.018178 0.001894 2 0 16 0.000680 0.000203 3 13 3 0.000015 0.000006 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) = 6.9613 Total energy for state 1: -0.74733245 au : 0.1178 S( 1) --> S( 2) amplitude = 0.3028 alpha S( 2) --> S( 1) amplitude = 0.9483 alpha Excited state 2: excitation energy (eV) = 7.4573 Total energy for state 2: -0.72910736 au : 1.8331 S( 1) --> S( 1) amplitude = 0.8230 alpha S( 2) --> S( 2) amplitude = 0.5572 alpha Excited state 3: excitation energy (eV) = 9.1693 Total energy for state 3: -0.66619098 au : 0.2414 S( 1) --> S( 1) amplitude = -0.5635 alpha S( 2) --> S( 2) amplitude = 0.8248 alpha Excited state 4: excitation energy (eV) = 9.6921 Total energy for state 4: -0.64697819 au : 0.1675 S( 1) --> S( 2) amplitude = 0.9472 alpha S( 2) --> S( 1) amplitude = -0.3101 alpha Excited state 5: excitation energy (eV) = 16.0106 Total energy for state 5: -0.41477687 au : 0.9012 S( 1) --> V( 2) amplitude = -0.4612 alpha S( 2) --> V( 1) amplitude = 0.8788 alpha Excited state 6: excitation energy (eV) = 16.0833 Total energy for state 6: -0.41210557 au : 1.0850 S( 1) --> V( 1) amplitude = -0.5364 alpha S( 2) --> V( 2) amplitude = 0.8354 alpha Excited state 7: excitation energy (eV) = 17.6201 Total energy for state 7: -0.35562919 au : 0.8494 S( 1) --> V( 1) amplitude = 0.8398 alpha S( 2) --> V( 2) amplitude = 0.5420 alpha Excited state 8: excitation energy (eV) = 17.7009 Total energy for state 8: -0.35266224 au : 0.8412 S( 1) --> V( 2) amplitude = 0.8828 alpha S( 2) --> V( 1) amplitude = 0.4675 alpha Excited state 9: excitation energy (eV) = 19.2014 Total energy for state 9: -0.29751792 au : 0.9955 S( 2) --> V( 3) amplitude = 0.9958 alpha Excited state 10: excitation energy (eV) = 19.9493 Total energy for state 10: -0.27003371 au : 0.9969 S( 1) --> V( 3) amplitude = 0.9946 alpha Excited state 11: excitation energy (eV) = 20.5154 Total energy for state 11: -0.24922997 au : 1.0000 S( 1) --> V( 7) amplitude = 0.2692 alpha S( 2) --> V( 5) amplitude = 0.9630 alpha Excited state 12: excitation energy (eV) = 20.5154 Total energy for state 12: -0.24922997 au : 1.0000 S( 1) --> V( 6) amplitude = 0.2692 alpha S( 2) --> V( 4) amplitude = 0.9630 alpha Excited state 13: excitation energy (eV) = 21.0687 Total energy for state 13: -0.22889751 au : 1.0000 S( 1) --> V( 5) amplitude = 0.8542 alpha S( 2) --> V( 7) amplitude = 0.5198 alpha Excited state 14: excitation energy (eV) = 21.0687 Total energy for state 14: -0.22889751 au : 1.0000 S( 1) --> V( 4) amplitude = 0.8542 alpha S( 2) --> V( 6) amplitude = 0.5198 alpha Excited state 15: excitation energy (eV) = 22.6333 Total energy for state 15: -0.17139767 au : 1.0000 S( 1) --> V( 5) amplitude = -0.5199 alpha S( 2) --> V( 7) amplitude = 0.8542 alpha Excited state 16: excitation energy (eV) = 22.6333 Total energy for state 16: -0.17139767 au : 1.0000 S( 1) --> V( 4) amplitude = -0.5199 alpha S( 2) --> V( 6) amplitude = 0.8542 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.80s System time 0.00s Wall time 2.63s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3360 -0.3071 -- Virtual -- 0.1641 0.1800 0.2754 0.3273 0.3273 0.3756 0.3756 0.5243 0.9218 0.9965 1.5921 1.5921 1.6019 1.6517 1.6517 1.6648 1.8396 1.8396 1.8446 1.8452 1.8453 1.8459 1.8466 1.8611 1.8611 2.0624 2.7631 2.8245 4.1378 4.1378 4.1859 4.1859 4.2278 4.2590 5.7452 5.7452 5.7453 5.7453 5.7454 5.7454 5.7454 5.7454 5.7455 5.7455 5.7455 5.7455 5.7489 5.7545 7.7221 7.7338 7.7338 7.7385 7.7390 7.7393 7.7398 7.7465 7.7465 7.8102 9.1297 9.1693 9.2965 9.2965 9.3181 9.3181 9.3485 9.3525 21.9923 22.2092 -------------------------------------------------------------- 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 -2.7875 XY -0.0000 YY -2.7875 XZ -0.0000 YZ -0.0000 ZZ -2.9443 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 -3.6983 XXXY -0.0000 XXYY -1.2328 XYYY -0.0000 YYYY -3.6983 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -6.7906 XYZZ -0.0000 YYZZ -6.7906 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -37.4489 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:31:372020ThuDec1715:31:372020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.8\\\@ Total job time: 5.47s(wall), 2.13s(cpu) Thu Dec 17 15:31:37 2020 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************