Running Job 1 of 1 h2_0.80.inp qchem h2_0.80.inp_45092.0 /mnt/beegfs/tmpdir/qchem45092/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.80.inp_45092.0 /mnt/beegfs/tmpdir/qchem45092/ 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 16:41:43 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem45092// 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 0.80 $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 -0.4000000000 2 H 0.0000000000 0.0000000000 0.4000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.66147151 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) 0.800000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 4.57E-05 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000003 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 0.5604354980 1.21e-03 2 29.7995917194 1.93e-01 3 29.7895435023 1.93e-01 4 29.7888648756 1.93e-01 5 29.7868770245 1.93e-01 6 29.7888208587 1.93e-01 7 29.7885984693 1.93e-01 8 29.7890155369 1.93e-01 9 29.7843657606 1.93e-01 10 29.7798607402 1.93e-01 11 29.7792085962 1.93e-01 12 29.7764543494 1.93e-01 13 29.7929316187 1.93e-01 14 29.7817840360 1.93e-01 15 29.7807444739 1.93e-01 16 29.7817033826 1.93e-01 17 -0.7880416225 1.67e-03 18 -0.8029480236 4.95e-04 19 -0.8051124452 1.34e-04 20 -0.8052985211 2.83e-05 21 -0.8053057943 1.32e-06 22 -0.8053058105 1.83e-07 23 -0.8053058111 9.05e-08 24 -0.8053058113 1.92e-08 25 -0.8053058113 1.17e-09 26 -0.8053058113 1.41e-10 Convergence criterion met --------------------------------------- SCF time: CPU 2.33s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.8053058113 Total energy in the final basis set = -0.8053058113 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 0.120917 0.008726 2 0 20 0.008631 0.000884 3 0 20 0.000319 0.000050 4 18 2 0.000005 0.000001 5 20 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -9.0127 Total energy for state 1: -1.13651627 au : 0.0177 S( 2) --> S( 1) amplitude = 0.9788 alpha S( 2) --> V( 1) amplitude = 0.1670 alpha Excited state 2: excitation energy (eV) = -0.0000 Total energy for state 2: -0.80530581 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6775 alpha S( 1) --> V( 1) amplitude = 0.1854 alpha S( 2) --> S( 2) amplitude = 0.6147 alpha S( 2) --> V( 4) amplitude = 0.3414 alpha Excited state 3: excitation energy (eV) = 3.7714 Total energy for state 3: -0.66670835 au : 0.1373 S( 1) --> S( 1) amplitude = -0.6186 alpha S( 1) --> V( 1) amplitude = -0.2116 alpha S( 2) --> S( 2) amplitude = 0.7470 alpha Excited state 4: excitation energy (eV) = 4.8367 Total energy for state 4: -0.62756166 au : 0.9900 S( 2) --> S( 1) amplitude = -0.1730 alpha S( 2) --> V( 1) amplitude = 0.9774 alpha Excited state 5: excitation energy (eV) = 8.4163 Total energy for state 5: -0.49601418 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9966 alpha Excited state 6: excitation energy (eV) = 8.4163 Total energy for state 6: -0.49601418 au : 1.0000 S( 2) --> V( 2) amplitude = 0.9966 alpha Excited state 7: excitation energy (eV) = 10.7431 Total energy for state 7: -0.41050446 au : 0.8796 S( 1) --> S( 1) amplitude = -0.2512 alpha S( 2) --> S( 2) amplitude = -0.2448 alpha S( 2) --> V( 4) amplitude = 0.9299 alpha Excited state 8: excitation energy (eV) = 15.7880 Total energy for state 8: -0.22510833 au : 0.7033 S( 1) --> S( 2) amplitude = -0.4608 alpha S( 1) --> V( 4) amplitude = -0.2842 alpha S( 2) --> V( 7) amplitude = 0.8325 alpha Excited state 9: excitation energy (eV) = 16.8212 Total energy for state 9: -0.18713985 au : 1.0000 S( 1) --> V( 3) amplitude = -0.2316 alpha S( 2) --> V( 6) amplitude = 0.9710 alpha Excited state 10: excitation energy (eV) = 16.8212 Total energy for state 10: -0.18713985 au : 1.0000 S( 1) --> V( 2) amplitude = 0.2316 alpha S( 2) --> V( 5) amplitude = 0.9710 alpha Excited state 11: excitation energy (eV) = 19.0562 Total energy for state 11: -0.10500188 au : 0.3049 S( 1) --> S( 2) amplitude = 0.7387 alpha S( 1) --> V( 4) amplitude = 0.3669 alpha S( 2) --> V( 7) amplitude = 0.5427 alpha Excited state 12: excitation energy (eV) = 21.0010 Total energy for state 12: -0.03353297 au : 0.9988 S( 1) --> S( 1) amplitude = -0.2987 alpha S( 1) --> V( 1) amplitude = 0.9292 alpha S( 1) --> V( 8) amplitude = 0.1564 alpha Excited state 13: excitation energy (eV) = 23.5056 Total energy for state 13: 0.05850799 au : 1.0000 S( 1) --> V( 3) amplitude = 0.9654 alpha S( 2) --> V( 6) amplitude = 0.2344 alpha Excited state 14: excitation energy (eV) = 23.5056 Total energy for state 14: 0.05850799 au : 1.0000 S( 1) --> V( 2) amplitude = 0.9654 alpha S( 2) --> V( 5) amplitude = -0.2344 alpha Excited state 15: excitation energy (eV) = 24.6857 Total energy for state 15: 0.10187635 au : 0.9932 S( 1) --> S( 2) amplitude = -0.1713 alpha S( 1) --> V( 4) amplitude = 0.1528 alpha S( 2) --> V( 8) amplitude = 0.9610 alpha Excited state 16: excitation energy (eV) = 25.9934 Total energy for state 16: 0.14993559 au : 0.9978 S( 1) --> V( 7) amplitude = 0.1755 alpha S( 2) --> V( 9) amplitude = 0.9782 alpha Excited state 17: excitation energy (eV) = 26.2629 Total energy for state 17: 0.15983946 au : 0.9947 S( 1) --> S( 2) amplitude = -0.4563 alpha S( 1) --> V( 4) amplitude = 0.8370 alpha S( 1) --> V( 10) amplitude = -0.1550 alpha S( 2) --> V( 8) amplitude = -0.2363 alpha Excited state 18: excitation energy (eV) = 31.5459 Total energy for state 18: 0.35398524 au : 0.9932 S( 2) --> V( 10) amplitude = 0.9627 alpha Excited state 19: excitation energy (eV) = 33.4917 Total energy for state 19: 0.42549153 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9932 alpha Excited state 20: excitation energy (eV) = 33.4917 Total energy for state 20: 0.42549153 au : 1.0000 S( 1) --> V( 5) amplitude = 0.9932 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.15s System time 0.00s Wall time 1.47s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.8676 -0.2294 -- Virtual -- 0.1584 0.3278 0.3661 0.3661 0.6530 0.6831 0.6831 0.9553 1.0258 1.2029 1.5627 1.5627 1.8047 1.8047 1.9259 2.0767 2.0767 2.3673 2.3673 2.4273 2.4273 2.5112 2.7905 3.1362 3.1544 3.1544 3.3300 4.1267 4.1267 4.3187 4.7139 4.7139 4.8757 5.5525 5.5525 5.9075 5.9075 6.5136 6.5136 7.2587 7.2587 7.3046 7.3046 7.4733 7.5868 7.5868 7.5884 7.8455 7.8455 8.1899 8.1899 8.5221 8.6773 8.6773 9.2891 9.3416 9.6246 9.6246 9.6589 9.6589 9.7112 11.8527 11.9441 11.9441 12.1581 15.0847 24.5394 25.5395 -------------------------------------------------------------- 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 -2.8608 XY -0.0000 YY -2.8608 XZ -0.0000 YZ 0.0000 ZZ -6.4112 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 -4.2471 XXXY 0.0000 XXYY -1.4157 XYYY 0.0000 YYYY -4.2471 XXXZ -0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -4.1059 XYZZ 0.0000 YYZZ -4.1059 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -21.0790 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:41:472021FriJan2216:41:472021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.8\\HF=-0.805305811\\@ Total job time: 4.13s(wall), 3.60s(cpu) Fri Jan 22 16:41:47 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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