Running Job 1 of 1 h2_2.10.inp qchem h2_2.10.inp_47257.0 /mnt/beegfs/tmpdir/qchem47257/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.10.inp_47257.0 /mnt/beegfs/tmpdir/qchem47257/ 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 16:43:42 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem47257// 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-CIS $end $molecule 0 3 H 0 0 0 H 0 0 2.10 $end $rem JOBTYPE = sp METHOD = HF 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 -1.0500000000 2 H 0.0000000000 0.0000000000 1.0500000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.25198915 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) 2.100000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.58E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000024 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 ----------------------------------------------------------------------- Hartree-Fock A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 0.1865686732 8.47e-04 2 25.0946430092 2.03e-01 3 25.0337325523 2.03e-01 4 25.0367422812 2.03e-01 5 25.0281951512 2.03e-01 6 25.0283480903 2.03e-01 7 25.0309658843 2.03e-01 8 25.0296836356 2.03e-01 9 25.0208119690 2.03e-01 10 25.0199281876 2.03e-01 11 25.0290312765 2.03e-01 12 25.0124210904 2.03e-01 13 25.0247459733 2.03e-01 14 25.0255932064 2.03e-01 15 25.0290001207 2.03e-01 16 25.0281487230 2.03e-01 17 -0.9734071633 2.58e-03 18 -0.9913068258 4.15e-04 19 -0.9920075382 4.62e-05 20 -0.9920192203 4.67e-06 21 -0.9920193641 1.11e-06 22 -0.9920193733 1.32e-07 23 -0.9920193734 2.97e-08 24 -0.9920193734 3.30e-09 25 -0.9920193734 2.44e-10 Convergence criterion met --------------------------------------- SCF time: CPU 2.24s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9920193734 Total energy in the final basis set = -0.9920193734 Spin-flip UCIS 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 0.107816 0.008430 2 0 20 0.008801 0.001403 3 0 20 0.000376 0.000040 4 18 2 0.000006 0.000001 5 20 0 0.000004 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.5558 Total energy for state 1: -1.01244582 au : 0.0019 S( 1) --> S( 2) amplitude = -0.4261 alpha S( 1) --> V( 2) amplitude = -0.2746 alpha S( 2) --> S( 1) amplitude = 0.7962 alpha S( 2) --> V( 1) amplitude = -0.3015 alpha Excited state 2: excitation energy (eV) = 0.0000 Total energy for state 2: -0.99201937 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6443 alpha S( 1) --> V( 1) amplitude = -0.2708 alpha S( 2) --> S( 2) amplitude = -0.6073 alpha S( 2) --> V( 2) amplitude = -0.3527 alpha Excited state 3: excitation energy (eV) = 8.7451 Total energy for state 3: -0.67064328 au : 0.1669 S( 1) --> S( 1) amplitude = 0.6768 alpha S( 1) --> V( 5) amplitude = 0.1655 alpha S( 2) --> S( 2) amplitude = 0.7000 alpha Excited state 4: excitation energy (eV) = 9.4391 Total energy for state 4: -0.64513985 au : 0.2234 S( 1) --> S( 2) amplitude = 0.7241 alpha S( 1) --> V( 2) amplitude = 0.2791 alpha S( 2) --> S( 1) amplitude = 0.5702 alpha S( 2) --> V( 5) amplitude = 0.2102 alpha Excited state 5: excitation energy (eV) = 12.3875 Total energy for state 5: -0.53678699 au : 0.9488 S( 1) --> S( 2) amplitude = -0.4154 alpha S( 1) --> V( 2) amplitude = 0.3168 alpha S( 2) --> S( 1) amplitude = 0.1984 alpha S( 2) --> V( 1) amplitude = 0.8054 alpha Excited state 6: excitation energy (eV) = 12.6764 Total energy for state 6: -0.52616961 au : 0.9824 S( 1) --> S( 1) amplitude = 0.3298 alpha S( 1) --> V( 1) amplitude = 0.5088 alpha S( 2) --> S( 2) amplitude = -0.3191 alpha S( 2) --> V( 2) amplitude = 0.7079 alpha Excited state 7: excitation energy (eV) = 15.1838 Total energy for state 7: -0.43402481 au : 1.0000 S( 1) --> V( 7) amplitude = -0.3690 alpha S( 2) --> V( 4) amplitude = 0.9262 alpha Excited state 8: excitation energy (eV) = 15.1838 Total energy for state 8: -0.43402481 au : 1.0000 S( 1) --> V( 6) amplitude = 0.3690 alpha S( 2) --> V( 3) amplitude = 0.9262 alpha Excited state 9: excitation energy (eV) = 16.3609 Total energy for state 9: -0.39076583 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7741 alpha S( 2) --> V( 7) amplitude = -0.6271 alpha Excited state 10: excitation energy (eV) = 16.3609 Total energy for state 10: -0.39076583 au : 1.0000 S( 1) --> V( 3) amplitude = 0.7741 alpha S( 2) --> V( 6) amplitude = 0.6271 alpha Excited state 11: excitation energy (eV) = 17.0063 Total energy for state 11: -0.36704826 au : 0.9626 S( 1) --> S( 2) amplitude = -0.3078 alpha S( 1) --> V( 2) amplitude = 0.2002 alpha S( 1) --> V( 8) amplitude = 0.1886 alpha S( 2) --> V( 5) amplitude = 0.9019 alpha Excited state 12: excitation energy (eV) = 17.4320 Total energy for state 12: -0.35140391 au : 0.9626 S( 1) --> V( 1) amplitude = 0.7474 alpha S( 1) --> V( 5) amplitude = -0.3169 alpha S( 2) --> S( 2) amplitude = 0.1524 alpha S( 2) --> V( 2) amplitude = -0.5397 alpha Excited state 13: excitation energy (eV) = 18.2562 Total energy for state 13: -0.32111718 au : 0.8795 S( 1) --> S( 2) amplitude = -0.1610 alpha S( 1) --> V( 2) amplitude = 0.8174 alpha S( 2) --> V( 1) amplitude = -0.4704 alpha S( 2) --> V( 5) amplitude = -0.2483 alpha Excited state 14: excitation energy (eV) = 19.2762 Total energy for state 14: -0.28363367 au : 0.9039 S( 1) --> V( 1) amplitude = 0.2815 alpha S( 1) --> V( 5) amplitude = 0.8622 alpha S( 2) --> V( 2) amplitude = -0.2112 alpha S( 2) --> V( 8) amplitude = 0.3295 alpha Excited state 15: excitation energy (eV) = 22.4207 Total energy for state 15: -0.16807207 au : 1.0000 S( 1) --> V( 4) amplitude = 0.6304 alpha S( 2) --> V( 7) amplitude = 0.7750 alpha Excited state 16: excitation energy (eV) = 22.4207 Total energy for state 16: -0.16807207 au : 1.0000 S( 1) --> V( 3) amplitude = -0.6304 alpha S( 2) --> V( 6) amplitude = 0.7750 alpha Excited state 17: excitation energy (eV) = 23.8196 Total energy for state 17: -0.11666431 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9254 alpha S( 2) --> V( 4) amplitude = 0.3733 alpha Excited state 18: excitation energy (eV) = 23.8196 Total energy for state 18: -0.11666431 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9254 alpha S( 2) --> V( 3) amplitude = -0.3733 alpha Excited state 19: excitation energy (eV) = 27.2616 Total energy for state 19: 0.00982537 au : 0.9970 S( 1) --> V( 5) amplitude = -0.3252 alpha S( 2) --> V( 8) amplitude = 0.9224 alpha Excited state 20: excitation energy (eV) = 29.5456 Total energy for state 20: 0.09375970 au : 0.9967 S( 1) --> V( 8) amplitude = 0.9358 alpha S( 2) --> V( 5) amplitude = -0.2010 alpha S( 2) --> V( 9) amplitude = 0.2281 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.16s System time 0.00s Wall time 2.08s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5502 -0.4524 -- Virtual -- 0.2411 0.2587 0.4183 0.4183 0.4442 0.5519 0.5519 0.7956 1.1060 1.1761 1.6959 1.8008 1.8008 1.8486 1.8486 1.9504 1.9504 1.9589 2.0472 2.0472 2.0861 2.0884 2.0884 2.2725 2.2725 2.8038 3.0601 3.0950 4.2991 4.4047 4.4047 4.4834 4.4834 4.7683 6.0274 6.0274 6.0275 6.0508 6.0508 6.0562 6.0562 6.0567 6.0567 6.0606 6.0606 6.0962 6.0962 6.2147 8.0406 8.0406 8.0691 8.1099 8.1099 8.1379 8.1379 8.2622 8.2622 8.7173 9.6028 9.6727 9.6840 9.6840 9.7136 9.7341 9.7341 9.9396 22.2029 23.0461 -------------------------------------------------------------- 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 -2.6105 XY 0.0000 YY -2.6105 XZ 0.0000 YZ -0.0000 ZZ -3.1083 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 -3.1604 XXXY 0.0000 XXYY -1.0535 XYYY 0.0000 YYYY -3.1604 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -4.2008 XYZZ 0.0000 YYZZ -4.2008 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -22.7295 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:43:472021FriJan2216:43:472021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.1\\HF=-0.992019373\\@ Total job time: 5.07s(wall), 3.52s(cpu) Fri Jan 22 16:43:47 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************