Running Job 1 of 1 h2_3.95.inp qchem h2_3.95.inp_19599.0 /mnt/beegfs/tmpdir/qchem19599/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.95.inp_19599.0 /mnt/beegfs/tmpdir/qchem19599/ 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 16:27:07 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem19599// 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 3.95 $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 -1.9750000000 2 H 0.0000000000 0.0000000000 1.9750000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.13396891 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) 3.950000 A cutoff of 1.0D-12 yielded 176 shell pairs There are 2081 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 = -0.0000000008 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 ----------------------------------------------------------------------- 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 0.0603692907 6.75e-04 2 -0.9723154257 2.01e-03 3 -0.9658130164 2.31e-03 4 -0.9910074791 8.38e-04 5 -0.9953689544 2.81e-05 6 -0.9953741325 1.03e-07 7 -0.9953741325 1.10e-08 8 -0.9953741325 1.75e-10 Convergence criterion met --------------------------------------- SCF time: CPU 0.69s wall 1.00s = 2.000000000 SCF energy in the final basis set = -0.9953741325 Total energy in the final basis set = -0.9953741325 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) = 8.1828 Total energy for state 1: -0.69466156 au : 0.2098 S( 2) --> S( 1) amplitude = 1.0000 alpha Excited state 2: excitation energy (eV) = 8.3160 Total energy for state 2: -0.68976729 au : 1.0000 S( 1) --> S( 1) amplitude = 1.0000 alpha Excited state 3: excitation energy (eV) = 8.8538 Total energy for state 3: -0.67000138 au : 1.0000 S( 2) --> S( 2) amplitude = 1.0000 alpha Excited state 4: excitation energy (eV) = 8.9870 Total energy for state 4: -0.66510711 au : 0.1701 S( 1) --> S( 2) amplitude = 1.0000 alpha Excited state 5: excitation energy (eV) = 16.4462 Total energy for state 5: -0.39098752 au : 0.8064 S( 2) --> V( 1) amplitude = 1.0000 alpha Excited state 6: excitation energy (eV) = 16.5794 Total energy for state 6: -0.38609325 au : 1.0000 S( 1) --> V( 1) amplitude = 1.0000 alpha Excited state 7: excitation energy (eV) = 17.2430 Total energy for state 7: -0.36170581 au : 1.0000 S( 2) --> V( 2) amplitude = 1.0000 alpha Excited state 8: excitation energy (eV) = 17.3762 Total energy for state 8: -0.35681153 au : 0.8480 S( 1) --> V( 2) amplitude = 1.0000 alpha Excited state 9: excitation energy (eV) = 21.7895 Total energy for state 9: -0.19462328 au : 0.9976 S( 2) --> V( 3) amplitude = 1.0000 alpha Excited state 10: excitation energy (eV) = 21.9227 Total energy for state 10: -0.18972901 au : 1.0000 S( 1) --> V( 3) amplitude = 1.0000 alpha Excited state 11: excitation energy (eV) = 22.0327 Total energy for state 11: -0.18568606 au : 1.0000 S( 2) --> V( 4) amplitude = 1.0000 alpha Excited state 12: excitation energy (eV) = 22.0327 Total energy for state 12: -0.18568606 au : 1.0000 S( 2) --> V( 5) amplitude = 1.0000 alpha Excited state 13: excitation energy (eV) = 22.1107 Total energy for state 13: -0.18282190 au : 1.0000 S( 2) --> V( 6) amplitude = 1.0000 alpha Excited state 14: excitation energy (eV) = 22.1107 Total energy for state 14: -0.18282190 au : 1.0000 S( 2) --> V( 7) amplitude = 1.0000 alpha Excited state 15: excitation energy (eV) = 22.1659 Total energy for state 15: -0.18079179 au : 1.0000 S( 1) --> V( 4) amplitude = 1.0000 alpha Excited state 16: excitation energy (eV) = 22.1659 Total energy for state 16: -0.18079179 au : 1.0000 S( 1) --> V( 5) amplitude = 1.0000 alpha Excited state 17: excitation energy (eV) = 22.2439 Total energy for state 17: -0.17792763 au : 1.0000 S( 1) --> V( 6) amplitude = 1.0000 alpha Excited state 18: excitation energy (eV) = 22.2439 Total energy for state 18: -0.17792763 au : 1.0000 S( 1) --> V( 7) amplitude = 1.0000 alpha Excited state 19: excitation energy (eV) = 22.9142 Total energy for state 19: -0.15329390 au : 1.0000 S( 2) --> V( 8) amplitude = 1.0000 alpha Excited state 20: excitation energy (eV) = 23.0473 Total energy for state 20: -0.14839962 au : 0.9963 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 -- -0.2738 -0.2689 -- Virtual -- 0.1276 0.1701 0.3181 0.3251 0.3251 0.3274 0.3274 0.3521 0.9257 0.9287 1.5580 1.5771 1.5771 1.5815 1.5815 1.6185 1.7986 1.7987 1.7987 1.7987 1.7987 1.7990 1.7990 1.7990 1.7990 1.7996 2.7184 2.7200 4.0747 4.0958 4.0958 4.1006 4.1006 4.1398 5.6754 5.6754 5.6764 5.6764 5.6764 5.6764 5.6764 5.6764 5.6764 5.6764 5.6765 5.6765 5.6765 5.6765 7.6504 7.6504 7.6508 7.6508 7.6508 7.6508 7.6508 7.6509 7.6509 7.6511 9.0141 9.0175 9.2019 9.2118 9.2118 9.2142 9.2142 9.2356 21.9080 21.9604 -------------------------------------------------------------- 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 -2.8419 XY -0.0000 YY -2.8419 XZ 0.0000 YZ 0.0000 ZZ -2.8483 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 -3.8773 XXXY -0.0000 XXYY -1.2924 XYYY -0.0000 YYYY -3.8773 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -12.3800 XYZZ -0.0000 YYZZ -12.3800 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -70.4674 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:27:082021FriJan2216:27:082021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.95\\\@ Total job time: 1.08s(wall), 0.83s(cpu) Fri Jan 22 16:27:08 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************