Running Job 1 of 1 h2_1.60.inp qchem h2_1.60.inp_46471.0 /mnt/beegfs/tmpdir/qchem46471/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.60.inp_46471.0 /mnt/beegfs/tmpdir/qchem46471/ 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 16:42:59 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem46471// 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 1.60 $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 -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 ----------------------------------------------------------------------- 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 0.2584910146 9.18e-04 2 21.5074171590 1.85e-01 3 21.4125803347 1.84e-01 4 21.4053706100 1.84e-01 5 21.4082138504 1.84e-01 6 21.3938483800 1.84e-01 7 21.3911765895 1.84e-01 8 21.3716060014 1.84e-01 9 21.3822164432 1.84e-01 10 21.3250656203 1.84e-01 11 21.3487456839 1.84e-01 12 21.3477790687 1.84e-01 13 21.3464588600 1.84e-01 14 21.2809772490 1.84e-01 15 21.2739889207 1.84e-01 16 21.2653276605 1.84e-01 17 -0.8457042592 5.66e-03 18 -0.9618088431 1.13e-03 19 -0.9704236291 2.33e-04 20 -0.9708512514 1.51e-05 21 -0.9708532102 3.48e-06 22 -0.9708533083 2.57e-07 23 -0.9708533086 3.14e-08 24 -0.9708533086 4.50e-09 25 -0.9708533086 8.44e-10 Convergence criterion met --------------------------------------- SCF time: CPU 2.25s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9708533086 Total energy in the final basis set = -0.9708533086 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 0.114917 0.008526 2 0 20 0.016368 0.007961 3 1 19 0.000599 0.000200 4 15 5 0.000012 0.000003 5 20 0 0.000002 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -1.9657 Total energy for state 1: -1.04309209 au : 0.0059 S( 1) --> S( 2) amplitude = 0.2660 alpha S( 1) --> V( 2) amplitude = 0.2230 alpha S( 2) --> S( 1) amplitude = 0.8822 alpha S( 2) --> V( 1) amplitude = 0.2983 alpha Excited state 2: excitation energy (eV) = 0.0000 Total energy for state 2: -0.97085330 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6506 alpha S( 1) --> V( 1) amplitude = 0.2621 alpha S( 2) --> S( 2) amplitude = 0.5839 alpha S( 2) --> V( 2) amplitude = 0.3882 alpha Excited state 3: excitation energy (eV) = 7.6707 Total energy for state 3: -0.68896188 au : 0.1658 S( 1) --> S( 1) amplitude = -0.6273 alpha S( 1) --> V( 1) amplitude = -0.2028 alpha S( 2) --> S( 2) amplitude = 0.7349 alpha Excited state 4: excitation energy (eV) = 9.8655 Total energy for state 4: -0.60830262 au : 0.4945 S( 1) --> S( 2) amplitude = 0.5597 alpha S( 1) --> V( 2) amplitude = 0.3748 alpha S( 2) --> S( 1) amplitude = -0.4675 alpha S( 2) --> V( 1) amplitude = 0.5378 alpha Excited state 5: excitation energy (eV) = 11.2324 Total energy for state 5: -0.55807002 au : 0.6399 S( 1) --> S( 2) amplitude = -0.6398 alpha S( 2) --> V( 1) amplitude = 0.7250 alpha S( 2) --> V( 5) amplitude = 0.2357 alpha Excited state 6: excitation energy (eV) = 12.4149 Total energy for state 6: -0.51461371 au : 0.9169 S( 1) --> S( 1) amplitude = -0.3683 alpha S( 1) --> V( 1) amplitude = 0.3344 alpha S( 2) --> S( 2) amplitude = -0.3033 alpha S( 2) --> V( 2) amplitude = 0.7961 alpha Excited state 7: excitation energy (eV) = 13.5296 Total energy for state 7: -0.47364943 au : 1.0000 S( 1) --> V( 7) amplitude = -0.2120 alpha S( 2) --> V( 4) amplitude = 0.9747 alpha Excited state 8: excitation energy (eV) = 13.5296 Total energy for state 8: -0.47364943 au : 1.0000 S( 1) --> V( 6) amplitude = -0.2120 alpha S( 2) --> V( 3) amplitude = 0.9747 alpha Excited state 9: excitation energy (eV) = 16.7473 Total energy for state 9: -0.35540255 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7595 alpha S( 2) --> V( 7) amplitude = -0.6441 alpha Excited state 10: excitation energy (eV) = 16.7473 Total energy for state 10: -0.35540255 au : 1.0000 S( 1) --> V( 3) amplitude = 0.7595 alpha S( 2) --> V( 6) amplitude = -0.6441 alpha Excited state 11: excitation energy (eV) = 17.0650 Total energy for state 11: -0.34372686 au : 0.9725 S( 1) --> S( 1) amplitude = -0.2141 alpha S( 1) --> V( 1) amplitude = 0.8559 alpha S( 1) --> V( 5) amplitude = 0.1503 alpha S( 2) --> V( 2) amplitude = -0.4164 alpha Excited state 12: excitation energy (eV) = 17.9113 Total energy for state 12: -0.31262619 au : 0.9622 S( 1) --> S( 2) amplitude = 0.3625 alpha S( 1) --> V( 2) amplitude = -0.2198 alpha S( 2) --> V( 5) amplitude = 0.8918 alpha Excited state 13: excitation energy (eV) = 19.0002 Total energy for state 13: -0.27260844 au : 0.9115 S( 1) --> S( 2) amplitude = -0.2733 alpha S( 1) --> V( 2) amplitude = 0.8443 alpha S( 2) --> V( 1) amplitude = -0.2893 alpha S( 2) --> V( 5) amplitude = 0.3088 alpha Excited state 14: excitation energy (eV) = 21.7563 Total energy for state 14: -0.17132513 au : 1.0000 S( 1) --> V( 4) amplitude = 0.6461 alpha S( 2) --> V( 7) amplitude = 0.7611 alpha Excited state 15: excitation energy (eV) = 21.7563 Total energy for state 15: -0.17132513 au : 1.0000 S( 1) --> V( 3) amplitude = 0.6461 alpha S( 2) --> V( 6) amplitude = 0.7611 alpha Excited state 16: excitation energy (eV) = 22.4561 Total energy for state 16: -0.14560578 au : 0.9574 S( 1) --> V( 1) amplitude = -0.1595 alpha S( 1) --> V( 5) amplitude = 0.8867 alpha S( 2) --> V( 8) amplitude = -0.4024 alpha Excited state 17: excitation energy (eV) = 25.4659 Total energy for state 17: -0.03499896 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9727 alpha S( 2) --> V( 4) amplitude = 0.2159 alpha Excited state 18: excitation energy (eV) = 25.4659 Total energy for state 18: -0.03499896 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9727 alpha S( 2) --> V( 3) amplitude = 0.2159 alpha Excited state 19: excitation energy (eV) = 28.4372 Total energy for state 19: 0.07419288 au : 0.9988 S( 1) --> V( 5) amplitude = 0.3901 alpha S( 2) --> V( 8) amplitude = 0.8922 alpha Excited state 20: excitation energy (eV) = 32.0655 Total energy for state 20: 0.20753364 au : 0.9952 S( 1) --> V( 2) amplitude = -0.1903 alpha S( 1) --> V( 8) amplitude = -0.5310 alpha S( 1) --> V( 10) amplitude = 0.2766 alpha S( 2) --> V( 9) amplitude = 0.7642 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.21s System time 0.00s Wall time 1.50s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.6044 -0.4037 -- Virtual -- 0.2249 0.2656 0.3985 0.3985 0.5249 0.6018 0.6018 0.8949 1.1216 1.1762 1.5993 1.7299 1.7299 1.8949 1.8949 1.9067 1.9067 1.9640 1.9640 2.1660 2.1660 2.1968 2.4312 2.6118 2.6118 3.0215 3.0733 3.4991 4.3784 4.3784 4.5055 4.5055 4.6090 4.7779 5.7353 5.7353 5.8281 5.9103 5.9103 6.0356 6.0356 6.0655 6.0655 6.2007 6.2007 6.6872 6.6872 7.6002 8.0714 8.0714 8.1166 8.1166 8.1880 8.1880 8.5420 8.5420 8.6079 9.2279 9.5963 9.7038 9.7038 9.7297 9.7297 9.8634 9.9308 10.0658 22.6572 23.3692 -------------------------------------------------------------- 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 -2.5364 XY -0.0000 YY -2.5364 XZ 0.0000 YZ -0.0000 ZZ -3.6271 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 -2.9998 XXXY -0.0000 XXYY -0.9999 XYYY -0.0000 YYYY -2.9998 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -3.1911 XYZZ -0.0000 YYZZ -3.1911 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -17.0438 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:43:032021FriJan2216:43:032021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.6\\HF=-0.970853309\\@ Total job time: 4.09s(wall), 3.57s(cpu) Fri Jan 22 16:43:03 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************