Running Job 1 of 1 h2_0.50.inp qchem h2_0.50.inp_44650.0 /mnt/beegfs/tmpdir/qchem44650/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.50.inp_44650.0 /mnt/beegfs/tmpdir/qchem44650/ 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 16:41:17 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem44650// 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 0.50 $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 -0.2500000000 2 H 0.0000000000 0.0000000000 0.2500000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 1.05835442 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) 0.500000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 8.37E-06 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000001 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 0.9230629946 1.58e-03 2 21.0416070779 1.59e-01 3 21.0404886410 1.59e-01 4 21.0403339137 1.59e-01 5 21.0402028368 1.59e-01 6 21.0402183084 1.59e-01 7 21.0359118860 1.59e-01 8 21.0390723269 1.59e-01 9 21.0397021206 1.59e-01 10 21.0326131119 1.59e-01 11 21.0400326552 1.59e-01 12 21.0400843659 1.59e-01 13 21.0401549470 1.59e-01 14 21.0406329128 1.59e-01 15 21.0403202709 1.59e-01 16 21.0405260932 1.59e-01 17 -0.5667182438 1.01e-03 18 -0.5722979318 2.81e-04 19 -0.5731340058 9.09e-05 20 -0.5732789102 3.64e-05 21 -0.5733233109 2.43e-05 22 -0.5733717692 9.48e-06 23 -0.5733804001 7.31e-07 24 -0.5733804227 1.23e-07 25 -0.5733804232 2.20e-08 26 -0.5733804233 1.71e-09 27 -0.5733804233 7.24e-11 Convergence criterion met --------------------------------------- SCF time: CPU 2.44s wall 3.00s = 2.000000000 SCF energy in the final basis set = -0.5733804233 Total energy in the final basis set = -0.5733804233 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 0.108798 0.012003 2 0 20 0.006502 0.001017 3 0 20 0.000486 0.000127 4 18 2 0.000010 0.000004 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) = -13.0440 Total energy for state 1: -1.05273969 au : 0.0303 S( 2) --> S( 1) amplitude = 0.9958 alpha Excited state 2: excitation energy (eV) = 0.0000 Total energy for state 2: -0.57338042 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6871 alpha S( 2) --> S( 2) amplitude = -0.6701 alpha S( 2) --> V( 4) amplitude = -0.2194 alpha Excited state 3: excitation energy (eV) = 1.7847 Total energy for state 3: -0.50779476 au : 0.0472 S( 1) --> S( 1) amplitude = 0.6627 alpha S( 1) --> V( 1) amplitude = -0.1640 alpha S( 2) --> S( 2) amplitude = 0.7202 alpha Excited state 4: excitation energy (eV) = 2.2352 Total energy for state 4: -0.49123913 au : 0.9825 S( 2) --> V( 1) amplitude = 0.9930 alpha Excited state 5: excitation energy (eV) = 6.4614 Total energy for state 5: -0.33592949 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9989 alpha Excited state 6: excitation energy (eV) = 6.4614 Total energy for state 6: -0.33592949 au : 1.0000 S( 2) --> V( 2) amplitude = 0.9989 alpha Excited state 7: excitation energy (eV) = 10.1575 Total energy for state 7: -0.20009836 au : 0.9604 S( 2) --> S( 2) amplitude = -0.1750 alpha S( 2) --> V( 4) amplitude = 0.9710 alpha Excited state 8: excitation energy (eV) = 15.6816 Total energy for state 8: 0.00290654 au : 0.9870 S( 2) --> V( 7) amplitude = 0.9899 alpha Excited state 9: excitation energy (eV) = 15.7786 Total energy for state 9: 0.00647214 au : 1.0000 S( 2) --> V( 6) amplitude = 0.9963 alpha Excited state 10: excitation energy (eV) = 15.7786 Total energy for state 10: 0.00647214 au : 1.0000 S( 2) --> V( 5) amplitude = 0.9963 alpha Excited state 11: excitation energy (eV) = 20.9185 Total energy for state 11: 0.19535882 au : 0.9896 S( 2) --> V( 8) amplitude = 0.9958 alpha Excited state 12: excitation energy (eV) = 24.3273 Total energy for state 12: 0.32063232 au : 0.9989 S( 2) --> V( 9) amplitude = 0.9904 alpha Excited state 13: excitation energy (eV) = 25.1448 Total energy for state 13: 0.35067223 au : 0.0457 S( 1) --> S( 2) amplitude = 0.8721 alpha S( 1) --> V( 4) amplitude = 0.4527 alpha Excited state 14: excitation energy (eV) = 26.5103 Total energy for state 14: 0.40085375 au : 0.9988 S( 1) --> S( 1) amplitude = 0.2414 alpha S( 1) --> V( 1) amplitude = 0.9386 alpha S( 1) --> V( 8) amplitude = -0.1805 alpha Excited state 15: excitation energy (eV) = 28.2584 Total energy for state 15: 0.46509562 au : 1.0000 S( 1) --> V( 3) amplitude = 0.9862 alpha Excited state 16: excitation energy (eV) = 28.2584 Total energy for state 16: 0.46509562 au : 1.0000 S( 1) --> V( 2) amplitude = 0.9862 alpha Excited state 17: excitation energy (eV) = 33.4006 Total energy for state 17: 0.65406830 au : 0.9688 S( 1) --> S( 2) amplitude = -0.4780 alpha S( 1) --> V( 4) amplitude = 0.8497 alpha S( 1) --> V( 10) amplitude = -0.1736 alpha Excited state 18: excitation energy (eV) = 34.1297 Total energy for state 18: 0.68086377 au : 0.9967 S( 2) --> V( 10) amplitude = 0.9887 alpha Excited state 19: excitation energy (eV) = 37.9305 Total energy for state 19: 0.82054053 au : 1.0000 S( 2) --> V( 12) amplitude = 0.9973 alpha Excited state 20: excitation energy (eV) = 37.9305 Total energy for state 20: 0.82054053 au : 1.0000 S( 2) --> V( 11) amplitude = 0.9973 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.16s System time 0.00s Wall time 1.47s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -1.1194 -0.1560 -- Virtual -- 0.1087 0.3428 0.3428 0.3929 0.6644 0.6891 0.6891 0.8479 0.9998 1.3494 1.4988 1.4988 1.7931 1.7931 1.9990 2.0723 2.0723 2.3998 2.3998 2.4578 2.4578 2.6003 2.6592 3.0792 3.6157 3.6869 3.6869 3.9205 3.9205 4.9021 5.4406 5.4871 5.4871 5.5705 5.5705 6.5943 6.5943 6.6515 6.6515 6.7264 6.8676 6.8676 6.9628 6.9628 7.0131 7.2478 7.2478 7.5780 7.5780 8.5469 8.7032 8.8042 8.8042 9.3776 9.8501 9.8501 10.4499 10.4499 11.0133 11.0519 11.0519 13.2679 13.5038 14.8736 14.8736 18.0645 27.1693 34.0306 -------------------------------------------------------------- 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 -3.4524 XY -0.0000 YY -3.4524 XZ -0.0000 YZ 0.0000 ZZ -9.0835 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 -6.4511 XXXY -0.0000 XXYY -2.1504 XYYY -0.0000 YYYY -6.4511 XXXZ -0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -6.4192 XYZZ -0.0000 YYZZ -6.4192 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -32.7421 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:41:212021FriJan2216:41:212021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.5\\HF=-0.573380423\\@ Total job time: 4.23s(wall), 3.71s(cpu) Fri Jan 22 16:41:21 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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