Running Job 1 of 1 h2_4.00.inp qchem h2_4.00.inp_19648.0 /mnt/beegfs/tmpdir/qchem19648/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_4.00.inp_19648.0 /mnt/beegfs/tmpdir/qchem19648/ 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 16:27:08 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem19648// 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-TDDFT $end $molecule 0 3 H 0 0 0 H 0 0 4.00 $end $rem JOBTYPE = sp METHOD = BLYP 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 -2.0000000000 2 H 0.0000000000 0.0000000000 2.0000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.13229430 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) 4.000000 A cutoff of 1.0D-12 yielded 174 shell pairs There are 2045 function pairs Smallest overlap matrix eigenvalue = 1.80E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000009 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 ----------------------------------------------------------------------- Exchange: B88 Correlation: LYP Using SG-1 standard quadrature grid A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 0.0588397035 6.73e-04 2 -0.9723422137 2.01e-03 3 -0.9658332805 2.31e-03 4 -0.9910185681 8.38e-04 5 -0.9953824862 2.80e-05 6 -0.9953876446 1.08e-07 7 -0.9953876446 1.08e-08 8 -0.9953876446 1.73e-10 Convergence criterion met --------------------------------------- SCF time: CPU 0.69s wall 1.00s = 2.000000000 SCF energy in the final basis set = -0.9953876446 Total energy in the final basis set = -0.9953876446 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 DFT calculation will be performed CIS energy converged when residual is below 10e- 6 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 20 0 0.000000 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 8.1966 Total energy for state 1: -0.69416940 au : 0.2106 S( 2) --> S( 1) amplitude = 1.0000 alpha Excited state 2: excitation energy (eV) = 8.3202 Total energy for state 2: -0.68962637 au : 1.0000 S( 1) --> S( 1) amplitude = 1.0000 alpha Excited state 3: excitation energy (eV) = 8.8449 Total energy for state 3: -0.67034301 au : 1.0000 S( 2) --> S( 2) amplitude = 1.0000 alpha Excited state 4: excitation energy (eV) = 8.9685 Total energy for state 4: -0.66579998 au : 0.1700 S( 1) --> S( 2) amplitude = 1.0000 alpha Excited state 5: excitation energy (eV) = 16.4291 Total energy for state 5: -0.39163078 au : 0.8055 S( 2) --> V( 1) amplitude = 1.0000 alpha Excited state 6: excitation energy (eV) = 16.5527 Total energy for state 6: -0.38708775 au : 1.0000 S( 1) --> V( 1) amplitude = 1.0000 alpha Excited state 7: excitation energy (eV) = 17.2672 Total energy for state 7: -0.36083039 au : 1.0000 S( 2) --> V( 2) amplitude = 1.0000 alpha Excited state 8: excitation energy (eV) = 17.3908 Total energy for state 8: -0.35628737 au : 0.8480 S( 1) --> V( 2) amplitude = 1.0000 alpha Excited state 9: excitation energy (eV) = 21.8407 Total energy for state 9: -0.19275757 au : 0.9978 S( 2) --> V( 3) amplitude = 1.0000 alpha Excited state 10: excitation energy (eV) = 21.9643 Total energy for state 10: -0.18821454 au : 1.0000 S( 1) --> V( 3) amplitude = 1.0000 alpha Excited state 11: excitation energy (eV) = 22.0440 Total energy for state 11: -0.18528550 au : 1.0000 S( 2) --> V( 4) amplitude = 1.0000 alpha Excited state 12: excitation energy (eV) = 22.0440 Total energy for state 12: -0.18528550 au : 1.0000 S( 2) --> V( 5) amplitude = 1.0000 alpha Excited state 13: excitation energy (eV) = 22.1095 Total energy for state 13: -0.18287854 au : 1.0000 S( 2) --> V( 6) amplitude = 1.0000 alpha Excited state 14: excitation energy (eV) = 22.1095 Total energy for state 14: -0.18287854 au : 1.0000 S( 2) --> V( 7) amplitude = 1.0000 alpha Excited state 15: excitation energy (eV) = 22.1676 Total energy for state 15: -0.18074247 au : 1.0000 S( 1) --> V( 4) amplitude = 1.0000 alpha Excited state 16: excitation energy (eV) = 22.1676 Total energy for state 16: -0.18074247 au : 1.0000 S( 1) --> V( 5) amplitude = 1.0000 alpha Excited state 17: excitation energy (eV) = 22.2331 Total energy for state 17: -0.17833551 au : 1.0000 S( 1) --> V( 6) amplitude = 1.0000 alpha Excited state 18: excitation energy (eV) = 22.2331 Total energy for state 18: -0.17833551 au : 1.0000 S( 1) --> V( 7) amplitude = 1.0000 alpha Excited state 19: excitation energy (eV) = 22.8229 Total energy for state 19: -0.15666021 au : 1.0000 S( 2) --> V( 8) amplitude = 1.0000 alpha Excited state 20: excitation energy (eV) = 22.9466 Total energy for state 20: -0.15211718 au : 0.9964 S( 1) --> V( 8) amplitude = 1.0000 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.02s System time 0.00s Wall time 0.08s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.2736 -0.2691 -- Virtual -- 0.1273 0.1703 0.3194 0.3253 0.3253 0.3272 0.3272 0.3491 0.9239 0.9296 1.5610 1.5774 1.5774 1.5811 1.5811 1.6138 1.7984 1.7987 1.7987 1.7987 1.7987 1.7990 1.7990 1.7990 1.7990 1.7992 2.7176 2.7199 4.0775 4.0962 4.0962 4.1001 4.1001 4.1343 5.6757 5.6757 5.6764 5.6764 5.6764 5.6764 5.6764 5.6764 5.6764 5.6764 5.6764 5.6764 5.6764 5.6764 7.6504 7.6504 7.6507 7.6508 7.6508 7.6508 7.6508 7.6508 7.6508 7.6509 9.0132 9.0176 9.2036 9.2120 9.2120 9.2140 9.2140 9.2331 21.9030 21.9587 -------------------------------------------------------------- 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 -2.8424 XY -0.0000 YY -2.8424 XZ -0.0000 YZ 0.0000 ZZ -2.8479 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 -3.8788 XXXY -0.0000 XXYY -1.2929 XYYY -0.0000 YYYY -3.8788 XXXZ -0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -12.6642 XYZZ -0.0000 YYZZ -12.6642 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -72.1689 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:27:092021FriJan2216:27:092021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,4\\\@ Total job time: 1.08s(wall), 0.82s(cpu) Fri Jan 22 16:27:09 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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