Running Job 1 of 1 h2_3.80.inp qchem h2_3.80.inp_1497.0 /mnt/beegfs/tmpdir/qchem1497/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.80.inp_1497.0 /mnt/beegfs/tmpdir/qchem1497/ 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 16:46:00 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem1497// 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 3.80 $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 -1.9000000000 2 H 0.0000000000 0.0000000000 1.9000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.13925716 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) 3.800000 A cutoff of 1.0D-12 yielded 182 shell pairs There are 2173 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 = -0.0000000008 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 0.0836043144 7.47e-04 2 24.7258415640 2.03e-01 3 24.6652667748 2.03e-01 4 24.6693414361 2.03e-01 5 24.6592495897 2.03e-01 6 24.6578107556 2.03e-01 7 24.6630912901 2.03e-01 8 24.6556490241 2.03e-01 9 24.6689206464 2.03e-01 10 24.7015203656 2.03e-01 11 24.7045042752 2.03e-01 12 24.7653100780 2.03e-01 13 24.7899104465 2.03e-01 14 24.9741423632 2.03e-01 15 25.0597874228 2.03e-01 16 25.1886525714 2.02e-01 17 -0.9467215313 3.02e-03 18 -0.9924328631 1.03e-03 19 -0.9997663199 8.59e-05 20 -0.9998409931 9.44e-06 21 -0.9998417568 2.63e-07 22 -0.9998417572 5.07e-08 23 -0.9998417572 9.92e-09 24 -0.9998417572 3.68e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.64s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9998417572 Total energy in the final basis set = -0.9998417572 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 0.087154 0.008243 2 0 20 0.005828 0.000598 3 2 18 0.000192 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) = -0.0033 Total energy for state 1: -0.99996370 au : 0.0000 S( 1) --> S( 2) amplitude = 0.6216 alpha S( 1) --> V( 2) amplitude = 0.2891 alpha S( 2) --> S( 1) amplitude = 0.6322 alpha S( 2) --> V( 1) amplitude = -0.3375 alpha Excited state 2: excitation energy (eV) = -0.0000 Total energy for state 2: -0.99984176 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6182 alpha S( 1) --> V( 1) amplitude = -0.3315 alpha S( 2) --> S( 2) amplitude = 0.6363 alpha S( 2) --> V( 2) amplitude = 0.2941 alpha Excited state 3: excitation energy (eV) = 10.8413 Total energy for state 3: -0.60142985 au : 0.3267 S( 1) --> S( 2) amplitude = -0.5765 alpha S( 1) --> V( 2) amplitude = -0.1632 alpha S( 2) --> S( 1) amplitude = 0.7654 alpha S( 2) --> V( 1) amplitude = 0.2162 alpha Excited state 4: excitation energy (eV) = 10.8556 Total energy for state 4: -0.60090626 au : 0.3096 S( 1) --> S( 1) amplitude = 0.7740 alpha S( 1) --> V( 1) amplitude = 0.1899 alpha S( 2) --> S( 2) amplitude = -0.5784 alpha Excited state 5: excitation energy (eV) = 12.8855 Total energy for state 5: -0.52630978 au : 0.9183 S( 1) --> V( 1) amplitude = 0.6118 alpha S( 2) --> S( 2) amplitude = 0.5029 alpha S( 2) --> V( 2) amplitude = -0.5638 alpha Excited state 6: excitation energy (eV) = 12.9085 Total energy for state 6: -0.52546476 au : 0.8957 S( 1) --> S( 2) amplitude = 0.5239 alpha S( 1) --> V( 2) amplitude = -0.5344 alpha S( 2) --> V( 1) amplitude = 0.6242 alpha Excited state 7: excitation energy (eV) = 16.0964 Total energy for state 7: -0.40831000 au : 0.9441 S( 1) --> V( 2) amplitude = -0.3394 alpha S( 1) --> V( 8) amplitude = -0.5605 alpha S( 2) --> V( 1) amplitude = -0.3240 alpha S( 2) --> V( 3) amplitude = 0.6718 alpha Excited state 8: excitation energy (eV) = 16.1362 Total energy for state 8: -0.40684582 au : 0.9396 S( 1) --> V( 1) amplitude = -0.3380 alpha S( 1) --> V( 3) amplitude = 0.6538 alpha S( 2) --> V( 2) amplitude = -0.3322 alpha S( 2) --> V( 8) amplitude = -0.5763 alpha Excited state 9: excitation energy (eV) = 16.3054 Total energy for state 9: -0.40062889 au : 1.0000 S( 1) --> V( 6) amplitude = 0.6901 alpha S( 2) --> V( 4) amplitude = 0.7184 alpha Excited state 10: excitation energy (eV) = 16.3054 Total energy for state 10: -0.40062889 au : 1.0000 S( 1) --> V( 7) amplitude = -0.6901 alpha S( 2) --> V( 5) amplitude = 0.7184 alpha Excited state 11: excitation energy (eV) = 16.3082 Total energy for state 11: -0.40052682 au : 1.0000 S( 1) --> V( 4) amplitude = 0.6997 alpha S( 2) --> V( 6) amplitude = 0.7090 alpha Excited state 12: excitation energy (eV) = 16.3082 Total energy for state 12: -0.40052682 au : 1.0000 S( 1) --> V( 5) amplitude = -0.6997 alpha S( 2) --> V( 7) amplitude = 0.7090 alpha Excited state 13: excitation energy (eV) = 20.0691 Total energy for state 13: -0.26231414 au : 0.8486 S( 1) --> V( 1) amplitude = 0.5815 alpha S( 1) --> V( 3) amplitude = 0.3600 alpha S( 2) --> V( 2) amplitude = 0.6613 alpha S( 2) --> V( 8) amplitude = -0.3035 alpha Excited state 14: excitation energy (eV) = 20.1010 Total energy for state 14: -0.26114284 au : 0.8501 S( 1) --> V( 2) amplitude = 0.6805 alpha S( 1) --> V( 8) amplitude = -0.2896 alpha S( 2) --> V( 1) amplitude = 0.5627 alpha S( 2) --> V( 3) amplitude = 0.3651 alpha Excited state 15: excitation energy (eV) = 24.6495 Total energy for state 15: -0.09399046 au : 0.9970 S( 1) --> V( 3) amplitude = 0.6436 alpha S( 2) --> V( 8) amplitude = 0.7468 alpha Excited state 16: excitation energy (eV) = 24.6780 Total energy for state 16: -0.09294356 au : 0.9966 S( 1) --> V( 8) amplitude = 0.7638 alpha S( 2) --> V( 3) amplitude = 0.6228 alpha Excited state 17: excitation energy (eV) = 24.7214 Total energy for state 17: -0.09134726 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7118 alpha S( 2) --> V( 6) amplitude = -0.7024 alpha Excited state 18: excitation energy (eV) = 24.7214 Total energy for state 18: -0.09134726 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7118 alpha S( 2) --> V( 7) amplitude = 0.7024 alpha Excited state 19: excitation energy (eV) = 24.7247 Total energy for state 19: -0.09122424 au : 1.0000 S( 1) --> V( 6) amplitude = 0.7210 alpha S( 2) --> V( 4) amplitude = -0.6929 alpha Excited state 20: excitation energy (eV) = 24.7247 Total energy for state 20: -0.09122424 au : 1.0000 S( 1) --> V( 7) amplitude = 0.7210 alpha S( 2) --> V( 5) amplitude = 0.6929 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.74s System time 0.00s Wall time 1.11s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5035 -0.4964 -- Virtual -- 0.2186 0.2648 0.4612 0.4761 0.4761 0.4806 0.4806 0.5189 1.1253 1.1286 1.7921 1.8219 1.8219 1.8293 1.8293 1.8826 2.0682 2.0682 2.0682 2.0682 2.0682 2.0682 2.0682 2.0682 2.0694 2.0715 3.0566 3.0599 4.3961 4.4270 4.4270 4.4347 4.4347 4.4892 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 8.1216 8.1223 9.6373 9.6386 9.6846 9.6984 9.6984 9.7022 9.7022 9.7327 22.3901 22.4635 -------------------------------------------------------------- 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 -2.6863 XY 0.0000 YY -2.6863 XZ 0.0000 YZ 0.0000 ZZ -2.6985 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 -3.3554 XXXY 0.0000 XXYY -1.1185 XYYY 0.0000 YYYY -3.3554 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -10.8230 XYZZ 0.0000 YYZZ -10.8230 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -61.6373 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:46:032021FriJan2216:46:032021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.8\\HF=-0.999841757\\@ Total job time: 3.13s(wall), 2.49s(cpu) Fri Jan 22 16:46:03 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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