Running Job 1 of 1 h2_0.70.inp qchem h2_0.70.inp_44943.0 /mnt/beegfs/tmpdir/qchem44943/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.70.inp_44943.0 /mnt/beegfs/tmpdir/qchem44943/ 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 16:41:34 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem44943// 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 0.70 $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 -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 ----------------------------------------------------------------------- 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 0.6466235414 1.30e-03 2 27.8528116772 1.93e-01 3 27.8478020139 1.93e-01 4 27.8471798278 1.93e-01 5 27.8437911202 1.93e-01 6 27.8457743858 1.93e-01 7 27.8458616290 1.93e-01 8 27.8461345417 1.93e-01 9 27.8437677569 1.93e-01 10 27.8432950819 1.93e-01 11 27.8434567891 1.93e-01 12 27.8444200992 1.93e-01 13 27.8446184996 1.93e-01 14 27.8444895229 1.93e-01 15 27.8440305207 1.93e-01 16 27.8652806778 1.93e-01 17 -0.7312196365 1.80e-03 18 -0.7502396976 5.31e-04 19 -0.7528793537 1.49e-04 20 -0.7531213637 2.47e-05 21 -0.7531274081 2.63e-06 22 -0.7531275458 1.55e-06 23 -0.7531276329 3.61e-07 24 -0.7531276375 1.53e-08 25 -0.7531276375 2.67e-09 26 -0.7531276375 4.33e-10 Convergence criterion met --------------------------------------- SCF time: CPU 2.32s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.7531276375 Total energy in the final basis set = -0.7531276375 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 0.118353 0.009215 2 0 20 0.007846 0.000855 3 0 20 0.000301 0.000045 4 18 2 0.000005 0.000001 5 20 0 0.000003 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -10.3265 Total energy for state 1: -1.13262128 au : 0.0212 S( 2) --> S( 1) amplitude = 0.9866 alpha Excited state 2: excitation energy (eV) = 0.0000 Total energy for state 2: -0.75312764 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6818 alpha S( 1) --> V( 1) amplitude = 0.1672 alpha S( 2) --> S( 2) amplitude = 0.6345 alpha S( 2) --> V( 4) amplitude = 0.3054 alpha Excited state 3: excitation energy (eV) = 3.0585 Total energy for state 3: -0.64073019 au : 0.1058 S( 1) --> S( 1) amplitude = -0.6344 alpha S( 1) --> V( 1) amplitude = -0.1963 alpha S( 2) --> S( 2) amplitude = 0.7378 alpha Excited state 4: excitation energy (eV) = 3.9004 Total energy for state 4: -0.60979129 au : 0.9875 S( 2) --> V( 1) amplitude = 0.9844 alpha Excited state 5: excitation energy (eV) = 7.6745 Total energy for state 5: -0.47109512 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9975 alpha Excited state 6: excitation energy (eV) = 7.6745 Total energy for state 6: -0.47109512 au : 1.0000 S( 2) --> V( 2) amplitude = 0.9975 alpha Excited state 7: excitation energy (eV) = 10.5171 Total energy for state 7: -0.36663308 au : 0.9079 S( 1) --> S( 1) amplitude = -0.2142 alpha S( 2) --> S( 2) amplitude = -0.2235 alpha S( 2) --> V( 4) amplitude = 0.9454 alpha Excited state 8: excitation energy (eV) = 15.9436 Total energy for state 8: -0.16721223 au : 0.9001 S( 1) --> S( 2) amplitude = -0.2639 alpha S( 1) --> V( 4) amplitude = -0.1750 alpha S( 2) --> V( 7) amplitude = 0.9432 alpha Excited state 9: excitation energy (eV) = 16.4891 Total energy for state 9: -0.14716296 au : 1.0000 S( 1) --> V( 3) amplitude = -0.1647 alpha S( 2) --> V( 6) amplitude = 0.9851 alpha Excited state 10: excitation energy (eV) = 16.4891 Total energy for state 10: -0.14716296 au : 1.0000 S( 1) --> V( 2) amplitude = 0.1647 alpha S( 2) --> V( 5) amplitude = 0.9851 alpha Excited state 11: excitation energy (eV) = 20.4415 Total energy for state 11: -0.00191489 au : 0.1186 S( 1) --> S( 2) amplitude = 0.8252 alpha S( 1) --> V( 4) amplitude = 0.4312 alpha S( 2) --> V( 7) amplitude = 0.3160 alpha Excited state 12: excitation energy (eV) = 22.4828 Total energy for state 12: 0.07309973 au : 0.9982 S( 1) --> S( 1) amplitude = -0.2817 alpha S( 1) --> V( 1) amplitude = 0.9348 alpha S( 1) --> V( 8) amplitude = -0.1651 alpha Excited state 13: excitation energy (eV) = 23.4289 Total energy for state 13: 0.10786693 au : 0.9811 S( 2) --> V( 8) amplitude = 0.9865 alpha Excited state 14: excitation energy (eV) = 24.7122 Total energy for state 14: 0.15502750 au : 1.0000 S( 1) --> V( 3) amplitude = 0.9780 alpha S( 2) --> V( 6) amplitude = 0.1670 alpha Excited state 15: excitation energy (eV) = 24.7122 Total energy for state 15: 0.15502750 au : 1.0000 S( 1) --> V( 2) amplitude = 0.9780 alpha S( 2) --> V( 5) amplitude = -0.1670 alpha Excited state 16: excitation energy (eV) = 25.5110 Total energy for state 16: 0.18438541 au : 0.9994 S( 2) --> V( 9) amplitude = 0.9908 alpha Excited state 17: excitation energy (eV) = 28.2173 Total energy for state 17: 0.28383909 au : 0.9953 S( 1) --> S( 2) amplitude = -0.4812 alpha S( 1) --> V( 4) amplitude = 0.8504 alpha S( 1) --> V( 10) amplitude = 0.1847 alpha Excited state 18: excitation energy (eV) = 31.6672 Total energy for state 18: 0.41062200 au : 0.9935 S( 2) --> V( 10) amplitude = 0.9742 alpha Excited state 19: excitation energy (eV) = 35.3734 Total energy for state 19: 0.54681994 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9932 alpha Excited state 20: excitation energy (eV) = 35.3734 Total energy for state 20: 0.54681994 au : 1.0000 S( 1) --> V( 5) amplitude = 0.9932 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.14s System time 0.00s Wall time 1.40s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.9381 -0.2019 -- Virtual -- 0.1426 0.3484 0.3583 0.3583 0.6583 0.6876 0.6876 0.9200 1.0292 1.2195 1.5393 1.5393 1.7965 1.7965 1.9510 2.0880 2.0880 2.4321 2.4321 2.4432 2.4432 2.5628 2.7332 3.1211 3.2190 3.2190 3.3388 4.0444 4.0444 4.3973 4.8328 4.8328 5.0083 5.4973 5.4973 6.1259 6.1259 6.6313 6.6313 7.1537 7.1537 7.2616 7.3773 7.3773 7.5562 7.6445 7.6445 7.7539 7.7539 8.1567 8.1567 8.5531 9.2495 9.2495 9.2589 9.5841 9.6130 9.6130 9.6896 9.6896 9.9246 12.6032 12.9944 12.9944 13.0897 16.6289 26.1013 26.5314 -------------------------------------------------------------- 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 -3.0439 XY -0.0000 YY -3.0439 XZ -0.0000 YZ -0.0000 ZZ -7.2154 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 -4.8943 XXXY -0.0000 XXYY -1.6314 XYYY -0.0000 YYYY -4.8943 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -4.7678 XYZZ -0.0000 YYZZ -4.7678 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -24.3268 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:41:382021FriJan2216:41:382021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.7\\HF=-0.753127638\\@ Total job time: 4.08s(wall), 3.58s(cpu) Fri Jan 22 16:41:38 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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