Running Job 1 of 1 h2_3.70.inp qchem h2_3.70.inp_1406.0 /mnt/beegfs/tmpdir/qchem1406/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.70.inp_1406.0 /mnt/beegfs/tmpdir/qchem1406/ 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 16:45:53 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem1406// 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 3.70 $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 -1.8500000000 2 H 0.0000000000 0.0000000000 1.8500000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.14302087 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) 3.700000 A cutoff of 1.0D-12 yielded 186 shell pairs There are 2221 function pairs Smallest overlap matrix eigenvalue = 1.79E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000007 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 0.0870419223 7.51e-04 2 24.7517106623 2.03e-01 3 24.6912746186 2.03e-01 4 24.6953923007 2.03e-01 5 24.6851388168 2.03e-01 6 24.6837361880 2.03e-01 7 24.6894317004 2.03e-01 8 24.6825902426 2.03e-01 9 24.6953726748 2.03e-01 10 24.7407948437 2.03e-01 11 24.7613993557 2.03e-01 12 24.8290380720 2.03e-01 13 24.8588022035 2.03e-01 14 24.9835086781 2.03e-01 15 25.0611113235 2.03e-01 16 25.0707239748 2.03e-01 17 -0.9816154950 2.26e-03 18 -0.9990291193 4.38e-04 19 -0.9998042137 5.78e-05 20 -0.9998219555 8.60e-06 21 -0.9998226974 2.33e-07 22 -0.9998226978 1.92e-08 23 -0.9998226978 2.55e-09 24 -0.9998226978 4.58e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.69s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9998226978 Total energy in the final basis set = -0.9998226978 Q-Chem warning in module 0, line 198: OriOrb: Failure to resolve orbital degeneracies. Q-Chem warning in module 0, line 198: OriOrb: Failure to resolve orbital degeneracies. 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 0.087808 0.008241 2 0 20 0.005865 0.000599 3 2 18 0.000199 0.000023 4 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) = -0.0046 Total energy for state 1: -0.99999070 au : 0.0000 S( 1) --> S( 2) amplitude = 0.6189 alpha S( 1) --> V( 2) amplitude = -0.2889 alpha S( 2) --> S( 1) amplitude = 0.6357 alpha S( 2) --> V( 1) amplitude = 0.3363 alpha Excited state 2: excitation energy (eV) = 0.0000 Total energy for state 2: -0.99982270 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6193 alpha S( 1) --> V( 1) amplitude = 0.3295 alpha S( 2) --> S( 2) amplitude = 0.6360 alpha S( 2) --> V( 2) amplitude = -0.2948 alpha Excited state 3: excitation energy (eV) = 10.7413 Total energy for state 3: -0.60508658 au : 0.3226 S( 1) --> S( 2) amplitude = -0.5820 alpha S( 1) --> V( 2) amplitude = 0.1609 alpha S( 2) --> S( 1) amplitude = 0.7615 alpha S( 2) --> V( 1) amplitude = -0.2149 alpha Excited state 4: excitation energy (eV) = 10.7556 Total energy for state 4: -0.60456260 au : 0.3039 S( 1) --> S( 1) amplitude = 0.7715 alpha S( 1) --> V( 1) amplitude = -0.1849 alpha S( 2) --> S( 2) amplitude = -0.5837 alpha Excited state 5: excitation energy (eV) = 12.9049 Total energy for state 5: -0.52557525 au : 0.9266 S( 1) --> V( 1) amplitude = 0.6074 alpha S( 2) --> S( 2) amplitude = -0.4953 alpha S( 2) --> V( 2) amplitude = -0.5719 alpha Excited state 6: excitation energy (eV) = 12.9338 Total energy for state 6: -0.52451379 au : 0.9013 S( 1) --> S( 2) amplitude = -0.5196 alpha S( 1) --> V( 2) amplitude = -0.5375 alpha S( 2) --> V( 1) amplitude = 0.6228 alpha Excited state 7: excitation energy (eV) = 16.0682 Total energy for state 7: -0.40932690 au : 0.9363 S( 1) --> V( 2) amplitude = 0.3454 alpha S( 1) --> V( 8) amplitude = -0.5392 alpha S( 2) --> V( 1) amplitude = 0.3433 alpha S( 2) --> V( 3) amplitude = 0.6756 alpha Excited state 8: excitation energy (eV) = 16.1238 Total energy for state 8: -0.40728478 au : 0.9308 S( 1) --> V( 1) amplitude = 0.3608 alpha S( 1) --> V( 3) amplitude = 0.6545 alpha S( 2) --> V( 2) amplitude = 0.3368 alpha S( 2) --> V( 8) amplitude = -0.5572 alpha Excited state 9: excitation energy (eV) = 16.3036 Total energy for state 9: -0.40067643 au : 1.0000 S( 1) --> V( 6) amplitude = 0.6866 alpha S( 2) --> V( 4) amplitude = 0.7218 alpha Excited state 10: excitation energy (eV) = 16.3036 Total energy for state 10: -0.40067643 au : 1.0000 S( 1) --> V( 7) amplitude = 0.6866 alpha S( 2) --> V( 5) amplitude = 0.7218 alpha Excited state 11: excitation energy (eV) = 16.3081 Total energy for state 11: -0.40051189 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7000 alpha S( 2) --> V( 6) amplitude = 0.7088 alpha Excited state 12: excitation energy (eV) = 16.3081 Total energy for state 12: -0.40051189 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7000 alpha S( 2) --> V( 7) amplitude = 0.7088 alpha Excited state 13: excitation energy (eV) = 20.0453 Total energy for state 13: -0.26317080 au : 0.8555 S( 1) --> V( 1) amplitude = 0.5734 alpha S( 1) --> V( 3) amplitude = -0.3886 alpha S( 2) --> V( 2) amplitude = 0.6543 alpha S( 2) --> V( 8) amplitude = 0.2981 alpha Excited state 14: excitation energy (eV) = 20.0764 Total energy for state 14: -0.26202798 au : 0.8570 S( 1) --> V( 2) amplitude = 0.6772 alpha S( 1) --> V( 8) amplitude = 0.2801 alpha S( 2) --> V( 1) amplitude = 0.5520 alpha S( 2) --> V( 3) amplitude = -0.3935 alpha Excited state 15: excitation energy (eV) = 24.6134 Total energy for state 15: -0.09529814 au : 0.9963 S( 1) --> V( 3) amplitude = 0.6236 alpha S( 2) --> V( 8) amplitude = 0.7635 alpha Excited state 16: excitation energy (eV) = 24.6261 Total energy for state 16: -0.09482854 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7115 alpha S( 2) --> V( 6) amplitude = -0.7026 alpha Excited state 17: excitation energy (eV) = 24.6261 Total energy for state 17: -0.09482854 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7115 alpha S( 2) --> V( 7) amplitude = -0.7026 alpha Excited state 18: excitation energy (eV) = 24.6315 Total energy for state 18: -0.09463020 au : 1.0000 S( 1) --> V( 6) amplitude = 0.7243 alpha S( 2) --> V( 4) amplitude = -0.6894 alpha Excited state 19: excitation energy (eV) = 24.6315 Total energy for state 19: -0.09463020 au : 1.0000 S( 1) --> V( 7) amplitude = 0.7243 alpha S( 2) --> V( 5) amplitude = -0.6894 alpha Excited state 20: excitation energy (eV) = 24.6604 Total energy for state 20: -0.09356831 au : 0.9958 S( 1) --> V( 8) amplitude = 0.7826 alpha S( 2) --> V( 3) amplitude = 0.5988 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.74s System time 0.00s Wall time 1.05s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5042 -0.4958 -- Virtual -- 0.2203 0.2640 0.4557 0.4753 0.4753 0.4815 0.4815 0.5287 1.1251 1.1304 1.7829 1.8205 1.8205 1.8307 1.8307 1.8958 2.0682 2.0682 2.0682 2.0682 2.0682 2.0682 2.0683 2.0683 2.0696 2.0733 3.0549 3.0623 4.3878 4.4257 4.4257 4.4361 4.4361 4.5033 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0552 6.0552 8.1210 8.1210 8.1210 8.1210 8.1210 8.1210 8.1210 8.1210 8.1217 8.1228 9.6381 9.6408 9.6794 9.6978 9.6978 9.7029 9.7029 9.7387 22.3731 22.4884 -------------------------------------------------------------- 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 -2.6859 XY 0.0000 YY -2.6859 XZ -0.0000 YZ -0.0000 ZZ -2.7021 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 -3.3544 XXXY 0.0000 XXYY -1.1181 XYYY 0.0000 YYYY -3.3544 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -10.3200 XYZZ 0.0000 YYZZ -10.3200 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -58.6336 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:45:562021FriJan2216:45:562021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.7\\HF=-0.999822698\\@ Total job time: 3.30s(wall), 2.56s(cpu) Fri Jan 22 16:45:56 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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