Running Job 1 of 1 h2_3.50.inp qchem h2_3.50.inp_966.0 /mnt/beegfs/tmpdir/qchem966/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.50.inp_966.0 /mnt/beegfs/tmpdir/qchem966/ 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 16:45:38 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem966// 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 3.50 $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 -1.7500000000 2 H 0.0000000000 0.0000000000 1.7500000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.15119349 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) 3.500000 A cutoff of 1.0D-12 yielded 192 shell pairs There are 2247 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 0.0945064423 7.58e-04 2 24.7717757165 2.03e-01 3 24.7116006019 2.03e-01 4 24.7157494923 2.03e-01 5 24.7053256926 2.03e-01 6 24.7040819009 2.03e-01 7 24.7095282558 2.03e-01 8 24.7041853013 2.03e-01 9 24.7091938674 2.03e-01 10 24.7910902357 2.03e-01 11 24.8910341308 2.03e-01 12 24.9553222313 2.03e-01 13 24.9917670969 2.03e-01 14 25.0009468802 2.03e-01 15 25.0203187789 2.03e-01 16 25.0199307623 2.03e-01 17 -0.9620282755 2.68e-03 18 -0.9945274315 9.00e-04 19 -0.9996906836 8.37e-05 20 -0.9997604309 1.01e-05 21 -0.9997613609 1.74e-07 22 -0.9997613611 1.81e-08 23 -0.9997613611 1.06e-09 24 -0.9997613611 1.73e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.71s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9997613611 Total energy in the final basis set = -0.9997613611 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 0.089126 0.008244 2 0 20 0.005928 0.000599 3 2 18 0.000212 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) = -0.0086 Total energy for state 1: -1.00007849 au : 0.0000 S( 1) --> S( 2) amplitude = 0.6120 alpha S( 1) --> V( 2) amplitude = -0.2891 alpha S( 2) --> S( 1) amplitude = 0.6442 alpha S( 2) --> V( 1) amplitude = -0.3336 alpha Excited state 2: excitation energy (eV) = -0.0000 Total energy for state 2: -0.99976136 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6220 alpha S( 1) --> V( 1) amplitude = -0.3247 alpha S( 2) --> S( 2) amplitude = 0.6352 alpha S( 2) --> V( 2) amplitude = -0.2971 alpha Excited state 3: excitation energy (eV) = 10.5370 Total energy for state 3: -0.61253363 au : 0.3127 S( 1) --> S( 2) amplitude = -0.5948 alpha S( 1) --> V( 2) amplitude = 0.1579 alpha S( 2) --> S( 1) amplitude = 0.7518 alpha S( 2) --> V( 1) amplitude = 0.2104 alpha Excited state 4: excitation energy (eV) = 10.5490 Total energy for state 4: -0.61209414 au : 0.2901 S( 1) --> S( 1) amplitude = 0.7653 alpha S( 1) --> V( 1) amplitude = 0.1713 alpha S( 2) --> S( 2) amplitude = -0.5955 alpha Excited state 5: excitation energy (eV) = 12.9403 Total energy for state 5: -0.52421472 au : 0.9449 S( 1) --> V( 1) amplitude = 0.5965 alpha S( 2) --> S( 2) amplitude = 0.4774 alpha S( 2) --> V( 2) amplitude = 0.5912 alpha Excited state 6: excitation energy (eV) = 12.9850 Total energy for state 6: -0.52257277 au : 0.9142 S( 1) --> S( 2) amplitude = 0.5092 alpha S( 1) --> V( 2) amplitude = 0.5450 alpha S( 2) --> V( 1) amplitude = 0.6200 alpha Excited state 7: excitation energy (eV) = 16.0117 Total energy for state 7: -0.41134082 au : 0.9223 S( 1) --> V( 2) amplitude = -0.3379 alpha S( 1) --> V( 8) amplitude = 0.4954 alpha S( 2) --> V( 1) amplitude = 0.3686 alpha S( 2) --> V( 3) amplitude = 0.6964 alpha Excited state 8: excitation energy (eV) = 16.1169 Total energy for state 8: -0.40747441 au : 0.9147 S( 1) --> V( 1) amplitude = 0.3943 alpha S( 1) --> V( 3) amplitude = 0.6687 alpha S( 2) --> V( 2) amplitude = -0.3267 alpha S( 2) --> V( 8) amplitude = 0.5183 alpha Excited state 9: excitation energy (eV) = 16.2966 Total energy for state 9: -0.40087282 au : 1.0000 S( 1) --> V( 6) amplitude = -0.6765 alpha S( 2) --> V( 4) amplitude = 0.7312 alpha Excited state 10: excitation energy (eV) = 16.2966 Total energy for state 10: -0.40087282 au : 1.0000 S( 1) --> V( 7) amplitude = -0.6765 alpha S( 2) --> V( 5) amplitude = 0.7312 alpha Excited state 11: excitation energy (eV) = 16.3077 Total energy for state 11: -0.40046334 au : 1.0000 S( 1) --> V( 4) amplitude = -0.7016 alpha S( 2) --> V( 6) amplitude = 0.7072 alpha Excited state 12: excitation energy (eV) = 16.3077 Total energy for state 12: -0.40046334 au : 1.0000 S( 1) --> V( 5) amplitude = -0.7016 alpha S( 2) --> V( 7) amplitude = 0.7072 alpha Excited state 13: excitation energy (eV) = 19.9434 Total energy for state 13: -0.26685392 au : 0.8686 S( 1) --> V( 1) amplitude = -0.5670 alpha S( 1) --> V( 3) amplitude = 0.4336 alpha S( 2) --> V( 2) amplitude = 0.6463 alpha S( 2) --> V( 8) amplitude = 0.2624 alpha Excited state 14: excitation energy (eV) = 19.9665 Total energy for state 14: -0.26600616 au : 0.8698 S( 1) --> V( 2) amplitude = 0.6785 alpha S( 1) --> V( 8) amplitude = 0.2353 alpha S( 2) --> V( 1) amplitude = -0.5394 alpha S( 2) --> V( 3) amplitude = 0.4351 alpha Excited state 15: excitation energy (eV) = 24.4206 Total energy for state 15: -0.10232133 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7101 alpha S( 2) --> V( 6) amplitude = 0.7041 alpha Excited state 16: excitation energy (eV) = 24.4206 Total energy for state 16: -0.10232132 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7101 alpha S( 2) --> V( 7) amplitude = 0.7041 alpha Excited state 17: excitation energy (eV) = 24.4340 Total energy for state 17: -0.10182747 au : 1.0000 S( 1) --> V( 6) amplitude = 0.7337 alpha S( 2) --> V( 4) amplitude = 0.6794 alpha Excited state 18: excitation energy (eV) = 24.4340 Total energy for state 18: -0.10182747 au : 1.0000 S( 1) --> V( 7) amplitude = 0.7337 alpha S( 2) --> V( 5) amplitude = 0.6794 alpha Excited state 19: excitation energy (eV) = 24.6020 Total energy for state 19: -0.09565466 au : 0.9947 S( 1) --> V( 3) amplitude = -0.5726 alpha S( 2) --> V( 8) amplitude = 0.8040 alpha Excited state 20: excitation energy (eV) = 24.7131 Total energy for state 20: -0.09157051 au : 0.9941 S( 1) --> V( 8) amplitude = 0.8262 alpha S( 2) --> V( 3) amplitude = -0.5391 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.79s System time 0.00s Wall time 1.33s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5058 -0.4942 -- Virtual -- 0.2245 0.2627 0.4411 0.4728 0.4728 0.4839 0.4839 0.5523 1.1278 1.1290 1.7637 1.8167 1.8167 1.8346 1.8346 1.9235 2.0681 2.0681 2.0682 2.0682 2.0683 2.0683 2.0684 2.0684 2.0700 2.0815 3.0461 3.0707 4.3741 4.4220 4.4220 4.4401 4.4401 4.5351 6.0552 6.0552 6.0552 6.0552 6.0552 6.0552 6.0552 6.0552 6.0552 6.0552 6.0552 6.0552 6.0553 6.0554 8.1210 8.1210 8.1211 8.1211 8.1211 8.1211 8.1212 8.1212 8.1218 8.1245 9.6339 9.6477 9.6731 9.6960 9.6960 9.7050 9.7050 9.7521 22.3024 22.5653 -------------------------------------------------------------- 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 -2.6847 XY -0.0000 YY -2.6847 XZ 0.0000 YZ 0.0000 ZZ -2.7120 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 -3.3514 XXXY -0.0000 XXYY -1.1171 XYYY -0.0000 YYYY -3.3514 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -9.3551 XYZZ -0.0000 YYZZ -9.3551 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -52.8792 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:45:422021FriJan2216:45:422021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.5\\HF=-0.999761361\\@ Total job time: 3.64s(wall), 2.61s(cpu) Fri Jan 22 16:45:42 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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