Running Job 1 of 1 h2_2,70.inp qchem h2_2,70.inp_38536.0 /mnt/beegfs/tmpdir/qchem38536/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,70.inp_38536.0 /mnt/beegfs/tmpdir/qchem38536/ 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 3 11:48:45 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem38536// 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-CIS $end $molecule 0 3 H 0 0 0 H 0 0 2.70 $end $rem JOBTYPE = sp METHOD = HF 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 -1.3500000000 2 H 0.0000000000 0.0000000000 1.3500000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.19599156 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) 2.700000 A cutoff of 1.0D-12 yielded 205 shell pairs There are 2634 function pairs Smallest overlap matrix eigenvalue = 1.73E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000039 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 ----------------------------------------------------------------------- Hartree-Fock A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 0.1354230535 7.97e-04 2 24.9496137496 2.04e-01 3 24.8886107152 2.04e-01 4 24.8929512249 2.04e-01 5 24.8816174331 2.04e-01 6 24.8811515898 2.04e-01 7 24.8850276748 2.04e-01 8 24.8822665259 2.04e-01 9 24.8760380349 2.04e-01 10 24.9049119899 2.04e-01 11 24.9111275295 2.04e-01 12 24.9145999599 2.04e-01 13 24.9933475047 2.04e-01 14 25.0286421155 2.04e-01 15 25.1360803562 2.04e-01 16 25.2641770097 2.03e-01 17 -0.9758716776 2.61e-03 18 -0.9978126839 3.45e-04 19 -0.9984094987 5.76e-05 20 -0.9984281082 7.47e-06 21 -0.9984285314 3.36e-07 22 -0.9984285320 3.77e-08 23 -0.9984285320 7.15e-09 24 -0.9984285320 1.22e-09 25 -0.9984285320 3.22e-11 Convergence criterion met --------------------------------------- SCF time: CPU 2.19s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9984285320 Total energy in the final basis set = -0.9984285320 Spin-flip UCIS 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 0.096335 0.008343 2 0 20 0.006829 0.000733 3 2 18 0.000294 0.000037 4 20 0 0.000004 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.1004 Total energy for state 1: -1.00211964 au : 0.0003 S( 1) --> S( 2) amplitude = -0.5481 alpha S( 1) --> V( 2) amplitude = 0.2908 alpha S( 2) --> S( 1) amplitude = 0.7068 alpha S( 2) --> V( 1) amplitude = 0.3109 alpha Excited state 2: excitation energy (eV) = -0.0000 Total energy for state 2: -0.99842853 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6351 alpha S( 1) --> V( 1) amplitude = 0.2914 alpha S( 2) --> S( 2) amplitude = -0.6258 alpha S( 2) --> V( 2) amplitude = 0.3193 alpha Excited state 3: excitation energy (eV) = 9.6241 Total energy for state 3: -0.64475115 au : 0.2145 S( 1) --> S( 1) amplitude = 0.7238 alpha S( 1) --> V( 3) amplitude = -0.1875 alpha S( 2) --> S( 2) amplitude = 0.6543 alpha Excited state 4: excitation energy (eV) = 9.7325 Total energy for state 4: -0.64076730 au : 0.2544 S( 1) --> S( 2) amplitude = 0.6662 alpha S( 1) --> V( 2) amplitude = -0.1879 alpha S( 2) --> S( 1) amplitude = 0.6796 alpha S( 2) --> V( 3) amplitude = -0.1969 alpha Excited state 5: excitation energy (eV) = 12.8674 Total energy for state 5: -0.52556118 au : 0.9991 S( 1) --> S( 1) amplitude = -0.2511 alpha S( 1) --> V( 1) amplitude = 0.5764 alpha S( 2) --> S( 2) amplitude = 0.3733 alpha S( 2) --> V( 2) amplitude = 0.6589 alpha Excited state 6: excitation energy (eV) = 12.9519 Total energy for state 6: -0.52245381 au : 0.9627 S( 1) --> S( 2) amplitude = 0.4423 alpha S( 1) --> V( 2) amplitude = 0.5123 alpha S( 2) --> S( 1) amplitude = -0.1836 alpha S( 2) --> V( 1) amplitude = 0.6866 alpha Excited state 7: excitation energy (eV) = 16.0653 Total energy for state 7: -0.40803785 au : 1.0000 S( 1) --> V( 7) amplitude = -0.5598 alpha S( 2) --> V( 5) amplitude = 0.8243 alpha Excited state 8: excitation energy (eV) = 16.0653 Total energy for state 8: -0.40803785 au : 1.0000 S( 1) --> V( 6) amplitude = 0.5598 alpha S( 2) --> V( 4) amplitude = 0.8243 alpha Excited state 9: excitation energy (eV) = 16.1296 Total energy for state 9: -0.40567694 au : 0.9176 S( 1) --> S( 2) amplitude = 0.2196 alpha S( 1) --> V( 8) amplitude = -0.3155 alpha S( 2) --> V( 3) amplitude = 0.9108 alpha Excited state 10: excitation energy (eV) = 16.2966 Total energy for state 10: -0.39954130 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7342 alpha S( 2) --> V( 7) amplitude = -0.6733 alpha Excited state 11: excitation energy (eV) = 16.2966 Total energy for state 11: -0.39954130 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7342 alpha S( 2) --> V( 6) amplitude = 0.6733 alpha Excited state 12: excitation energy (eV) = 16.8494 Total energy for state 12: -0.37922601 au : 0.9277 S( 1) --> V( 3) amplitude = 0.8943 alpha S( 2) --> S( 2) amplitude = 0.1921 alpha S( 2) --> V( 8) amplitude = -0.3754 alpha Excited state 13: excitation energy (eV) = 18.6408 Total energy for state 13: -0.31339167 au : 0.8787 S( 1) --> V( 1) amplitude = 0.7478 alpha S( 2) --> V( 2) amplitude = -0.6515 alpha Excited state 14: excitation energy (eV) = 18.7151 Total energy for state 14: -0.31066135 au : 0.8850 S( 1) --> V( 2) amplitude = 0.7637 alpha S( 2) --> V( 1) amplitude = -0.6260 alpha Excited state 15: excitation energy (eV) = 23.3617 Total energy for state 15: -0.13990049 au : 1.0000 S( 1) --> V( 5) amplitude = 0.6768 alpha S( 2) --> V( 7) amplitude = 0.7358 alpha Excited state 16: excitation energy (eV) = 23.3617 Total energy for state 16: -0.13990049 au : 1.0000 S( 1) --> V( 4) amplitude = -0.6768 alpha S( 2) --> V( 6) amplitude = 0.7358 alpha Excited state 17: excitation energy (eV) = 23.6415 Total energy for state 17: -0.12961982 au : 1.0000 S( 1) --> V( 7) amplitude = 0.8254 alpha S( 2) --> V( 5) amplitude = 0.5636 alpha Excited state 18: excitation energy (eV) = 23.6415 Total energy for state 18: -0.12961982 au : 1.0000 S( 1) --> V( 6) amplitude = 0.8254 alpha S( 2) --> V( 4) amplitude = -0.5636 alpha Excited state 19: excitation energy (eV) = 25.6626 Total energy for state 19: -0.05534545 au : 0.9929 S( 1) --> V( 3) amplitude = 0.3757 alpha S( 2) --> V( 8) amplitude = 0.9145 alpha Excited state 20: excitation energy (eV) = 26.5511 Total energy for state 20: -0.02269484 au : 0.9931 S( 1) --> V( 8) amplitude = 0.9356 alpha S( 2) --> V( 3) amplitude = 0.3145 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.98s System time 0.00s Wall time 2.61s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5204 -0.4802 -- Virtual -- 0.2430 0.2593 0.3951 0.4473 0.4473 0.5105 0.5105 0.6807 1.0772 1.1691 1.7920 1.7920 1.8359 1.8488 1.8544 1.8544 2.0580 2.0580 2.0587 2.0673 2.0673 2.0697 2.0697 2.0942 2.0942 2.3376 3.0525 3.0964 4.4126 4.4126 4.4583 4.4583 4.5149 4.5302 6.0558 6.0558 6.0558 6.0558 6.0560 6.0560 6.0560 6.0560 6.0560 6.0560 6.0565 6.0565 6.0612 6.0711 8.0957 8.1129 8.1129 8.1215 8.1215 8.1229 8.1229 8.1343 8.1343 8.2297 9.6335 9.6614 9.6940 9.6940 9.7136 9.7136 9.7450 9.7624 22.4685 22.5756 -------------------------------------------------------------- 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 -2.6650 XY 0.0000 YY -2.6650 XZ 0.0000 YZ 0.0000 ZZ -2.8257 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 -3.2981 XXXY 0.0000 XXYY -1.0994 XYYY 0.0000 YYYY -3.2981 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -6.0487 XYZZ -0.0000 YYZZ -6.0487 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -33.3419 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:48:512020ThuDec311:48:512020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.7\\HF=-0.998428532\\@ Total job time: 5.30s(wall), 3.29s(cpu) Thu Dec 3 11:48:51 2020 ************************************************************* * * * Thank you very much for using Q-Chem. 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