Running Job 1 of 1 h2_1.00.inp qchem h2_1.00.inp_41829.0 /mnt/beegfs/tmpdir/qchem41829/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.00.inp_41829.0 /mnt/beegfs/tmpdir/qchem41829/ 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 16:14:43 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem41829// 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 1.00 $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 -0.5000000000 2 H 0.0000000000 0.0000000000 0.5000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.52917721 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) 1.000000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.71E-04 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 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 0.4243531620 9.81e-04 2 -0.8260520323 4.18e-03 3 -0.8249807208 4.23e-03 4 -0.8596412513 2.48e-03 5 -0.8861337540 3.13e-04 6 -0.8866827916 9.30e-06 7 -0.8866832948 5.92e-07 8 -0.8866832965 1.04e-07 9 -0.8866832966 1.85e-09 10 -0.8866832966 5.52e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.54s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.8866832966 Total energy in the final basis set = -0.8866832966 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 0.023542 0.002063 2 0 20 0.000336 0.000040 3 20 0 0.000003 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.0044 Total energy for state 1: -0.88684678 au : 0.0718 S( 2) --> S( 1) amplitude = 0.9979 alpha Excited state 2: excitation energy (eV) = 6.5654 Total energy for state 2: -0.64540801 au : 1.1929 S( 2) --> S( 2) amplitude = 0.9910 alpha Excited state 3: excitation energy (eV) = 9.3718 Total energy for state 3: -0.54227779 au : 0.9388 S( 2) --> V( 1) amplitude = 0.9980 alpha Excited state 4: excitation energy (eV) = 10.0222 Total energy for state 4: -0.51837532 au : 0.8992 S( 1) --> S( 1) amplitude = 0.9837 alpha Excited state 5: excitation energy (eV) = 14.2893 Total energy for state 5: -0.36156145 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9998 alpha Excited state 6: excitation energy (eV) = 14.2893 Total energy for state 6: -0.36156145 au : 1.0000 S( 2) --> V( 2) amplitude = 0.9998 alpha Excited state 7: excitation energy (eV) = 14.8295 Total energy for state 7: -0.34170946 au : 0.9220 S( 2) --> V( 4) amplitude = 0.9910 alpha Excited state 8: excitation energy (eV) = 17.2227 Total energy for state 8: -0.25375993 au : 0.1992 S( 1) --> S( 2) amplitude = 0.9938 alpha Excited state 9: excitation energy (eV) = 19.8109 Total energy for state 9: -0.15864577 au : 0.9907 S( 1) --> V( 1) amplitude = 0.9936 alpha Excited state 10: excitation energy (eV) = 21.7171 Total energy for state 10: -0.08859399 au : 0.9989 S( 2) --> V( 5) amplitude = 0.9960 alpha Excited state 11: excitation energy (eV) = 21.9417 Total energy for state 11: -0.08034050 au : 1.0000 S( 2) --> V( 7) amplitude = 0.9917 alpha Excited state 12: excitation energy (eV) = 21.9417 Total energy for state 12: -0.08034050 au : 1.0000 S( 2) --> V( 6) amplitude = 0.9917 alpha Excited state 13: excitation energy (eV) = 24.6515 Total energy for state 13: 0.01924382 au : 1.0000 S( 1) --> V( 3) amplitude = 0.9916 alpha Excited state 14: excitation energy (eV) = 24.6515 Total energy for state 14: 0.01924382 au : 1.0000 S( 1) --> V( 2) amplitude = 0.9916 alpha Excited state 15: excitation energy (eV) = 25.2281 Total energy for state 15: 0.04043321 au : 0.8119 S( 1) --> V( 4) amplitude = 0.9933 alpha Excited state 16: excitation energy (eV) = 30.6348 Total energy for state 16: 0.23912343 au : 0.9993 S( 1) --> V( 5) amplitude = 0.1973 alpha S( 2) --> V( 8) amplitude = 0.9799 alpha Excited state 17: excitation energy (eV) = 31.7647 Total energy for state 17: 0.28064709 au : 0.9902 S( 2) --> V( 9) amplitude = 0.9992 alpha Excited state 18: excitation energy (eV) = 32.3745 Total energy for state 18: 0.30305849 au : 0.9996 S( 1) --> V( 5) amplitude = 0.9798 alpha S( 2) --> V( 8) amplitude = -0.1976 alpha Excited state 19: excitation energy (eV) = 32.5340 Total energy for state 19: 0.30891816 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9997 alpha Excited state 20: excitation energy (eV) = 32.5340 Total energy for state 20: 0.30891816 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9997 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.82s System time 0.00s Wall time 1.24s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5420 -0.1492 -- Virtual -- 0.1021 0.2108 0.2467 0.2467 0.4997 0.5305 0.5305 0.8427 0.8661 1.0226 1.4114 1.4114 1.6037 1.6119 1.6119 1.8131 1.8131 1.9868 1.9868 2.1344 2.1345 2.1857 2.6195 2.8459 2.8459 2.8502 2.9461 3.9406 4.0079 4.0079 4.2398 4.3096 4.3096 5.2915 5.2915 5.4166 5.4166 5.7892 5.9923 5.9923 6.0410 6.0410 7.0792 7.0792 7.1786 7.5979 7.5983 7.6065 7.6065 7.8260 7.8264 7.9762 7.9762 8.3864 8.4551 8.9219 9.0686 9.0686 9.0733 9.2445 9.2445 9.7903 9.7903 9.8243 10.3440 12.6790 22.0792 25.7388 -------------------------------------------------------------- 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 -2.7608 XY -0.0000 YY -2.7608 XZ -0.0000 YZ 0.0000 ZZ -5.6196 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 -3.8798 XXXY -0.0000 XXYY -1.2933 XYYY -0.0000 YYYY -3.8798 XXXZ -0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -3.7346 XYZZ -0.0000 YYZZ -3.7346 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -19.4919 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:14:462021FriJan2216:14:462021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1\\\@ Total job time: 3.31s(wall), 2.47s(cpu) Fri Jan 22 16:14:46 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************