Running Job 1 of 1 h2_2.95.inp qchem h2_2.95.inp_451.0 /mnt/beegfs/tmpdir/qchem451/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.95.inp_451.0 /mnt/beegfs/tmpdir/qchem451/ 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 16:16:49 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem451// 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 2.95 $end $rem JOBTYPE = sp METHOD = B3LYP 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 -1.4750000000 2 H 0.0000000000 0.0000000000 1.4750000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.17938211 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) 2.950000 A cutoff of 1.0D-12 yielded 201 shell pairs There are 2553 function pairs Smallest overlap matrix eigenvalue = 1.77E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000005 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: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 Correlation: 0.1900 VWN1RPA + 0.8100 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 0.1048850294 7.17e-04 2 -0.9859172969 2.50e-03 3 -0.9851700573 2.57e-03 4 -1.0026573535 4.76e-04 5 -1.0035999341 2.70e-05 6 -1.0036031796 1.59e-07 7 -1.0036031796 7.88e-08 8 -1.0036031797 2.37e-09 9 -1.0036031797 3.11e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.19s wall 2.00s = 2.000000000 SCF energy in the final basis set = -1.0036031797 Total energy in the final basis set = -1.0036031797 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 0 20 0.018876 0.001903 2 0 20 0.000242 0.000024 3 20 0 0.000002 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.0684 Total energy for state 1: -0.74384263 au : 0.1196 S( 1) --> S( 2) amplitude = -0.3420 alpha S( 2) --> S( 1) amplitude = 0.9346 alpha Excited state 2: excitation energy (eV) = 7.4394 Total energy for state 2: -0.73021062 au : 1.8343 S( 1) --> S( 1) amplitude = 0.8210 alpha S( 2) --> S( 2) amplitude = -0.5601 alpha Excited state 3: excitation energy (eV) = 9.1831 Total energy for state 3: -0.66613229 au : 0.2422 S( 1) --> S( 1) amplitude = 0.5665 alpha S( 2) --> S( 2) amplitude = 0.8227 alpha Excited state 4: excitation energy (eV) = 9.5759 Total energy for state 4: -0.65169648 au : 0.1681 S( 1) --> S( 2) amplitude = 0.9339 alpha S( 2) --> S( 1) amplitude = 0.3493 alpha Excited state 5: excitation energy (eV) = 16.0850 Total energy for state 5: -0.41249041 au : 0.8984 S( 1) --> V( 2) amplitude = 0.5113 alpha S( 2) --> V( 1) amplitude = 0.8504 alpha Excited state 6: excitation energy (eV) = 16.1250 Total energy for state 6: -0.41101992 au : 1.0899 S( 1) --> V( 1) amplitude = 0.5646 alpha S( 2) --> V( 2) amplitude = 0.8165 alpha Excited state 7: excitation energy (eV) = 17.6434 Total energy for state 7: -0.35522022 au : 0.8398 S( 1) --> V( 1) amplitude = 0.8201 alpha S( 2) --> V( 2) amplitude = -0.5693 alpha Excited state 8: excitation energy (eV) = 17.6840 Total energy for state 8: -0.35372716 au : 0.8378 S( 1) --> V( 2) amplitude = 0.8527 alpha S( 2) --> V( 1) amplitude = -0.5156 alpha Excited state 9: excitation energy (eV) = 19.2802 Total energy for state 9: -0.29506754 au : 0.9994 S( 2) --> V( 3) amplitude = 0.9926 alpha Excited state 10: excitation energy (eV) = 19.8742 Total energy for state 10: -0.27324018 au : 0.9997 S( 1) --> V( 3) amplitude = 0.9926 alpha Excited state 11: excitation energy (eV) = 20.7313 Total energy for state 11: -0.24174163 au : 1.0000 S( 1) --> V( 6) amplitude = -0.3328 alpha S( 2) --> V( 4) amplitude = 0.9429 alpha Excited state 12: excitation energy (eV) = 20.7313 Total energy for state 12: -0.24174162 au : 1.0000 S( 1) --> V( 7) amplitude = -0.3328 alpha S( 2) --> V( 5) amplitude = 0.9429 alpha Excited state 13: excitation energy (eV) = 21.1095 Total energy for state 13: -0.22784435 au : 1.0000 S( 1) --> V( 4) amplitude = 0.8177 alpha S( 2) --> V( 6) amplitude = -0.5755 alpha Excited state 14: excitation energy (eV) = 21.1095 Total energy for state 14: -0.22784435 au : 1.0000 S( 1) --> V( 5) amplitude = 0.8177 alpha S( 2) --> V( 7) amplitude = -0.5755 alpha Excited state 15: excitation energy (eV) = 22.6332 Total energy for state 15: -0.17184950 au : 1.0000 S( 1) --> V( 4) amplitude = 0.5756 alpha S( 2) --> V( 6) amplitude = 0.8177 alpha Excited state 16: excitation energy (eV) = 22.6332 Total energy for state 16: -0.17184950 au : 1.0000 S( 1) --> V( 5) amplitude = 0.5756 alpha S( 2) --> V( 7) amplitude = 0.8177 alpha Excited state 17: excitation energy (eV) = 23.0165 Total energy for state 17: -0.15776096 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9429 alpha S( 2) --> V( 4) amplitude = 0.3329 alpha Excited state 18: excitation energy (eV) = 23.0165 Total energy for state 18: -0.15776096 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9429 alpha S( 2) --> V( 5) amplitude = 0.3329 alpha Excited state 19: excitation energy (eV) = 25.9539 Total energy for state 19: -0.04981555 au : 0.9994 S( 2) --> V( 8) amplitude = 0.9939 alpha Excited state 20: excitation energy (eV) = 26.5746 Total energy for state 20: -0.02700413 au : 0.9990 S( 1) --> V( 8) amplitude = 0.9956 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.69s System time 0.00s Wall time 0.86s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3332 -0.3101 -- Virtual -- 0.1609 0.1806 0.2794 0.3329 0.3329 0.3694 0.3694 0.4998 0.9319 0.9880 1.5717 1.5970 1.5970 1.6491 1.6491 1.6990 1.8429 1.8429 1.8450 1.8455 1.8458 1.8463 1.8484 1.8525 1.8525 1.9939 2.7511 2.8240 4.1375 4.1375 4.1739 4.1836 4.1836 4.2886 5.7454 5.7454 5.7454 5.7454 5.7455 5.7455 5.7455 5.7455 5.7455 5.7455 5.7455 5.7455 5.7467 5.7489 7.7306 7.7367 7.7367 7.7386 7.7389 7.7391 7.7394 7.7422 7.7422 7.7750 9.1217 9.1705 9.2956 9.2956 9.3173 9.3173 9.3237 9.3614 21.8722 22.2675 -------------------------------------------------------------- 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 -2.7930 XY 0.0000 YY -2.7930 XZ -0.0000 YZ 0.0000 ZZ -2.9083 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 -3.7126 XXXY 0.0000 XXYY -1.2375 XYYY 0.0000 YYYY -3.7126 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.3833 XYZZ 0.0000 YYZZ -7.3833 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -40.9220 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:16:512021FriJan2216:16:512021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.95\\\@ Total job time: 2.35s(wall), 1.98s(cpu) Fri Jan 22 16:16:51 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************