Running Job 1 of 1 h2_1.20.inp qchem h2_1.20.inp_42614.0 /mnt/beegfs/tmpdir/qchem42614/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.20.inp_42614.0 /mnt/beegfs/tmpdir/qchem42614/ 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 16:14:56 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem42614// 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 1.20 $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 -0.6000000000 2 H 0.0000000000 0.0000000000 0.6000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.44098101 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) 1.200000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 4.20E-04 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 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: 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 0.3438173276 9.42e-04 2 -0.8815411005 3.54e-03 3 -0.8806740516 3.59e-03 4 -0.9157998335 1.69e-03 5 -0.9299194490 1.11e-04 6 -0.9299938796 1.74e-06 7 -0.9299939028 1.24e-07 8 -0.9299939028 2.42e-08 9 -0.9299939028 1.10e-09 10 -0.9299939028 9.94e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.52s wall 1.00s = 2.000000000 SCF energy in the final basis set = -0.9299939028 Total energy in the final basis set = -0.9299939028 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 0.023645 0.001904 2 0 20 0.000365 0.000051 3 20 0 0.000004 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 1.8243 Total energy for state 1: -0.86295037 au : 0.0812 S( 2) --> S( 1) amplitude = 0.9969 alpha Excited state 2: excitation energy (eV) = 7.1319 Total energy for state 2: -0.66790056 au : 1.3345 S( 1) --> S( 1) amplitude = 0.1975 alpha S( 2) --> S( 2) amplitude = 0.9761 alpha Excited state 3: excitation energy (eV) = 9.5176 Total energy for state 3: -0.58022946 au : 0.7531 S( 1) --> S( 1) amplitude = 0.9714 alpha S( 2) --> S( 2) amplitude = -0.2052 alpha Excited state 4: excitation energy (eV) = 10.8179 Total energy for state 4: -0.53244461 au : 0.9287 S( 2) --> V( 1) amplitude = 0.9969 alpha Excited state 5: excitation energy (eV) = 15.0061 Total energy for state 5: -0.37853149 au : 0.9416 S( 2) --> V( 2) amplitude = 0.9878 alpha Excited state 6: excitation energy (eV) = 15.2169 Total energy for state 6: -0.37078324 au : 0.2207 S( 1) --> S( 2) amplitude = 0.9941 alpha Excited state 7: excitation energy (eV) = 15.4339 Total energy for state 7: -0.36280983 au : 1.0000 S( 2) --> V( 4) amplitude = 0.9996 alpha Excited state 8: excitation energy (eV) = 15.4339 Total energy for state 8: -0.36280983 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9996 alpha Excited state 9: excitation energy (eV) = 18.6806 Total energy for state 9: -0.24349504 au : 0.9768 S( 1) --> V( 1) amplitude = 0.9907 alpha Excited state 10: excitation energy (eV) = 21.7835 Total energy for state 10: -0.12946621 au : 0.9985 S( 1) --> V( 2) amplitude = -0.1719 alpha S( 2) --> V( 5) amplitude = 0.9827 alpha Excited state 11: excitation energy (eV) = 22.2098 Total energy for state 11: -0.11379987 au : 1.0000 S( 1) --> V( 4) amplitude = -0.3688 alpha S( 2) --> V( 7) amplitude = 0.9294 alpha Excited state 12: excitation energy (eV) = 22.2098 Total energy for state 12: -0.11379987 au : 1.0000 S( 1) --> V( 3) amplitude = 0.3688 alpha S( 2) --> V( 6) amplitude = 0.9294 alpha Excited state 13: excitation energy (eV) = 22.9144 Total energy for state 13: -0.08790633 au : 0.7924 S( 1) --> V( 2) amplitude = 0.9792 alpha S( 2) --> V( 5) amplitude = 0.1763 alpha Excited state 14: excitation energy (eV) = 23.3513 Total energy for state 14: -0.07184941 au : 1.0000 S( 1) --> V( 4) amplitude = 0.9293 alpha S( 2) --> V( 7) amplitude = 0.3689 alpha Excited state 15: excitation energy (eV) = 23.3513 Total energy for state 15: -0.07184941 au : 1.0000 S( 1) --> V( 3) amplitude = 0.9293 alpha S( 2) --> V( 6) amplitude = -0.3689 alpha Excited state 16: excitation energy (eV) = 29.6596 Total energy for state 16: 0.15997730 au : 0.9981 S( 1) --> V( 5) amplitude = 0.9588 alpha S( 2) --> V( 8) amplitude = -0.2820 alpha Excited state 17: excitation energy (eV) = 30.3029 Total energy for state 17: 0.18361752 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9995 alpha Excited state 18: excitation energy (eV) = 30.3029 Total energy for state 18: 0.18361752 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9995 alpha Excited state 19: excitation energy (eV) = 31.0896 Total energy for state 19: 0.21252730 au : 1.0001 S( 1) --> V( 5) amplitude = 0.2820 alpha S( 2) --> V( 8) amplitude = 0.9589 alpha Excited state 20: excitation energy (eV) = 34.1281 Total energy for state 20: 0.32419205 au : 0.9911 S( 2) --> V( 9) amplitude = 0.9982 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.81s System time 0.00s Wall time 1.30s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.4781 -0.1833 -- Virtual -- 0.1209 0.1989 0.2565 0.2565 0.4691 0.5103 0.5103 0.8158 0.9139 1.0186 1.4491 1.4491 1.5186 1.6474 1.6474 1.7611 1.7611 1.8641 1.8641 2.0600 2.0600 2.1415 2.5935 2.7117 2.7117 2.7780 2.8245 3.8705 4.0531 4.0924 4.0924 4.2501 4.2501 4.9426 5.2622 5.2622 5.5004 5.5004 5.5784 5.5784 5.8508 5.8508 6.4125 6.5251 6.5251 7.6584 7.6587 7.8276 7.8278 7.9535 7.9535 8.0075 8.0075 8.0877 8.0877 8.2199 8.6416 9.0681 9.1902 9.2211 9.2211 9.2608 9.4014 9.4014 9.8086 11.1409 22.2453 24.5111 -------------------------------------------------------------- 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 -2.6645 XY -0.0000 YY -2.6645 XZ 0.0000 YZ -0.0000 ZZ -4.7959 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 -3.5047 XXXY -0.0000 XXYY -1.1682 XYYY -0.0000 YYYY -3.5047 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -3.3725 XYZZ -0.0000 YYZZ -3.3725 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -17.7528 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:15:002021FriJan2216:15:002021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.2\\\@ Total job time: 3.41s(wall), 2.43s(cpu) Fri Jan 22 16:15:00 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************