Running Job 1 of 1 h2_0.70.inp qchem h2_0.70.inp_30836.0 /mnt/beegfs/tmpdir/qchem30836/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.70.inp_30836.0 /mnt/beegfs/tmpdir/qchem30836/ 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 16:31:50 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem30836// 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 0.70 $end $rem JOBTYPE = sp METHOD = BHHLYP 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 -0.3500000000 2 H 0.0000000000 0.0000000000 0.3500000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.75596744 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) 0.700000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 2.27E-05 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000003 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: 0.5000 Hartree-Fock + 0.5000 B88 Correlation: 1.0000 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 0.6368602437 1.10e-03 2 17.7912417012 1.69e-01 3 17.7862115939 1.69e-01 4 17.7838443442 1.69e-01 5 17.7866921795 1.69e-01 6 17.7867057721 1.69e-01 7 17.7868073149 1.69e-01 8 17.7864837724 1.69e-01 9 17.7873091586 1.69e-01 10 17.7861512453 1.69e-01 11 17.7852319172 1.69e-01 12 17.7859589597 1.69e-01 13 17.7860740068 1.69e-01 14 17.7852022954 1.69e-01 15 17.7856917035 1.69e-01 16 17.7857973403 1.69e-01 17 -0.7200223736 3.77e-03 18 -0.7554883867 2.65e-04 19 -0.7558019831 5.71e-05 20 -0.7558316568 1.11e-05 21 -0.7558345365 3.02e-06 22 -0.7558348488 5.63e-07 23 -0.7558348564 2.47e-08 24 -0.7558348564 1.82e-09 25 -0.7558348564 1.80e-10 Convergence criterion met --------------------------------------- SCF time: CPU 3.68s wall 4.00s = 2.000000000 SCF energy in the final basis set = -0.7558348564 Total energy in the final basis set = -0.7558348564 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 0.057450 0.005313 2 0 20 0.002666 0.000847 3 7 13 0.000047 0.000013 4 20 0 0.000002 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -6.2100 Total energy for state 1: -0.98404877 au : 0.0389 S( 2) --> S( 1) amplitude = 0.9962 alpha Excited state 2: excitation energy (eV) = 3.9787 Total energy for state 2: -0.60962074 au : 1.3377 S( 1) --> S( 1) amplitude = -0.1803 alpha S( 2) --> S( 2) amplitude = 0.9732 alpha Excited state 3: excitation energy (eV) = 5.7683 Total energy for state 3: -0.54385340 au : 0.9720 S( 2) --> V( 1) amplitude = 0.9958 alpha Excited state 4: excitation energy (eV) = 7.7057 Total energy for state 4: -0.47265636 au : 0.7782 S( 1) --> S( 1) amplitude = 0.9485 alpha S( 1) --> V( 1) amplitude = 0.1692 alpha S( 2) --> S( 2) amplitude = 0.2022 alpha S( 2) --> V( 4) amplitude = 0.1583 alpha Excited state 5: excitation energy (eV) = 10.5487 Total energy for state 5: -0.36817825 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9994 alpha Excited state 6: excitation energy (eV) = 10.5487 Total energy for state 6: -0.36817825 au : 1.0000 S( 2) --> V( 2) amplitude = 0.9994 alpha Excited state 7: excitation energy (eV) = 13.0252 Total energy for state 7: -0.27716892 au : 0.8891 S( 1) --> S( 1) amplitude = -0.1850 alpha S( 2) --> V( 4) amplitude = 0.9756 alpha Excited state 8: excitation energy (eV) = 19.1861 Total energy for state 8: -0.05076040 au : 0.9251 S( 1) --> S( 2) amplitude = -0.2575 alpha S( 2) --> V( 7) amplitude = 0.9606 alpha Excited state 9: excitation energy (eV) = 19.3432 Total energy for state 9: -0.04498479 au : 1.0000 S( 2) --> V( 6) amplitude = 0.9958 alpha Excited state 10: excitation energy (eV) = 19.3432 Total energy for state 10: -0.04498479 au : 1.0000 S( 2) --> V( 5) amplitude = 0.9958 alpha Excited state 11: excitation energy (eV) = 21.5314 Total energy for state 11: 0.03542923 au : 0.1201 S( 1) --> S( 2) amplitude = 0.9396 alpha S( 1) --> V( 4) amplitude = -0.2005 alpha S( 2) --> V( 7) amplitude = 0.2719 alpha Excited state 12: excitation energy (eV) = 22.6863 Total energy for state 12: 0.07786984 au : 1.0011 S( 1) --> S( 1) amplitude = -0.1745 alpha S( 1) --> V( 1) amplitude = 0.9789 alpha Excited state 13: excitation energy (eV) = 26.0943 Total energy for state 13: 0.20311409 au : 0.9907 S( 2) --> V( 8) amplitude = 0.9975 alpha Excited state 14: excitation energy (eV) = 26.7533 Total energy for state 14: 0.22733111 au : 1.0000 S( 1) --> V( 3) amplitude = 0.9943 alpha Excited state 15: excitation energy (eV) = 26.7533 Total energy for state 15: 0.22733111 au : 1.0000 S( 1) --> V( 2) amplitude = 0.9943 alpha Excited state 16: excitation energy (eV) = 28.1107 Total energy for state 16: 0.27721336 au : 1.0001 S( 2) --> V( 9) amplitude = 0.9972 alpha Excited state 17: excitation energy (eV) = 29.3550 Total energy for state 17: 0.32294079 au : 0.9567 S( 1) --> S( 2) amplitude = 0.2208 alpha S( 1) --> V( 4) amplitude = 0.9673 alpha Excited state 18: excitation energy (eV) = 34.8408 Total energy for state 18: 0.52454057 au : 0.9956 S( 2) --> V( 10) amplitude = 0.9837 alpha Excited state 19: excitation energy (eV) = 36.4299 Total energy for state 19: 0.58293799 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9987 alpha Excited state 20: excitation energy (eV) = 36.4299 Total energy for state 20: 0.58293799 au : 1.0000 S( 1) --> V( 5) amplitude = 0.9987 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.04s System time 0.00s Wall time 1.32s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.7844 -0.1333 -- Virtual -- 0.0966 0.2805 0.2805 0.2883 0.5816 0.6064 0.6064 0.8362 0.9434 1.1048 1.4235 1.4235 1.6679 1.6679 1.8127 1.9547 1.9547 2.2894 2.2894 2.3106 2.3106 2.4151 2.5867 2.9555 3.0815 3.0815 3.1871 3.8879 3.8879 4.2181 4.6658 4.6658 4.8138 5.3138 5.3138 5.9230 5.9230 6.4437 6.4437 6.9545 6.9545 7.0386 7.1764 7.1764 7.3559 7.4025 7.4025 7.5259 7.5260 7.9523 7.9523 8.3023 9.0010 9.0146 9.0148 9.3226 9.3664 9.3664 9.4508 9.4508 9.6280 12.3104 12.7300 12.7300 12.8921 16.3420 25.8006 26.2314 -------------------------------------------------------------- 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 -3.1068 XY -0.0000 YY -3.1068 XZ 0.0000 YZ 0.0000 ZZ -7.4697 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 -5.1373 XXXY -0.0000 XXYY -1.7124 XYYY -0.0000 YYYY -5.1373 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -5.0348 XYZZ -0.0000 YYZZ -5.0348 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -25.8064 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:31:562021FriJan2216:31:562021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.7\\\@ Total job time: 5.36s(wall), 4.84s(cpu) Fri Jan 22 16:31:56 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************