Running Job 1 of 1 h2_1.20.inp qchem h2_1.20.inp_45801.0 /mnt/beegfs/tmpdir/qchem45801/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.20.inp_45801.0 /mnt/beegfs/tmpdir/qchem45801/ 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 16:42:22 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem45801// 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 1.20 $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 -0.6000000000 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 ----------------------------------------------------------------------- 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 0.3591753690 1.01e-03 2 18.0585446511 1.08e-01 3 18.0497804207 1.08e-01 4 18.0644435370 1.08e-01 5 18.0637400335 1.08e-01 6 18.0939486140 1.08e-01 7 18.1143416015 1.08e-01 8 18.1056077402 1.08e-01 9 18.0807361769 1.08e-01 10 18.1064201271 1.08e-01 11 18.1319355211 1.07e-01 12 18.1119619585 1.08e-01 13 18.1359232099 1.07e-01 14 18.1183186189 1.08e-01 15 18.0911371683 1.08e-01 16 18.0727358040 1.08e-01 17 -0.8463501673 2.44e-03 18 -0.9090185539 1.06e-03 19 -0.9224871865 1.68e-04 20 -0.9227879536 2.99e-05 21 -0.9227991117 9.76e-06 22 -0.9228005679 1.32e-06 23 -0.9228005881 9.09e-08 24 -0.9228005882 1.54e-08 25 -0.9228005882 1.97e-09 26 -0.9228005882 1.31e-10 Convergence criterion met --------------------------------------- SCF time: CPU 2.33s wall 3.00s = 2.000000000 SCF energy in the final basis set = -0.9228005882 Total energy in the final basis set = -0.9228005882 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 0.121723 0.008529 2 0 20 0.009485 0.001158 3 0 20 0.000410 0.000059 4 16 4 0.000010 0.000002 5 20 0 0.000002 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -4.5932 Total energy for state 1: -1.09159609 au : 0.0102 S( 1) --> V( 2) amplitude = 0.1555 alpha S( 2) --> S( 1) amplitude = 0.9359 alpha S( 2) --> V( 1) amplitude = 0.2672 alpha Excited state 2: excitation energy (eV) = -0.0000 Total energy for state 2: -0.92280059 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6596 alpha S( 1) --> V( 1) amplitude = 0.2418 alpha S( 2) --> S( 2) amplitude = 0.5747 alpha S( 2) --> V( 2) amplitude = 0.4009 alpha Excited state 3: excitation energy (eV) = 6.2103 Total energy for state 3: -0.69457458 au : 0.1853 S( 1) --> S( 1) amplitude = -0.5959 alpha S( 1) --> V( 1) amplitude = -0.2363 alpha S( 2) --> S( 2) amplitude = 0.7560 alpha Excited state 4: excitation energy (eV) = 8.2760 Total energy for state 4: -0.61866204 au : 0.9886 S( 2) --> S( 1) amplitude = -0.3016 alpha S( 2) --> V( 1) amplitude = 0.9345 alpha Excited state 5: excitation energy (eV) = 11.3599 Total energy for state 5: -0.50533257 au : 1.0000 S( 2) --> V( 4) amplitude = 0.9902 alpha Excited state 6: excitation energy (eV) = 11.3599 Total energy for state 6: -0.50533257 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9902 alpha Excited state 7: excitation energy (eV) = 11.8374 Total energy for state 7: -0.48778370 au : 0.8502 S( 1) --> S( 1) amplitude = -0.3443 alpha S( 2) --> S( 2) amplitude = -0.2917 alpha S( 2) --> V( 2) amplitude = 0.8727 alpha Excited state 8: excitation energy (eV) = 12.5707 Total energy for state 8: -0.46083635 au : 0.1528 S( 1) --> S( 2) amplitude = 0.8211 alpha S( 1) --> V( 2) amplitude = 0.3994 alpha S( 2) --> S( 1) amplitude = -0.1718 alpha S( 2) --> V( 5) amplitude = -0.3398 alpha Excited state 9: excitation energy (eV) = 17.2668 Total energy for state 9: -0.28825896 au : 1.0000 S( 1) --> V( 4) amplitude = -0.5987 alpha S( 2) --> V( 7) amplitude = 0.7958 alpha Excited state 10: excitation energy (eV) = 17.2668 Total energy for state 10: -0.28825896 au : 1.0000 S( 1) --> V( 3) amplitude = 0.5987 alpha S( 2) --> V( 6) amplitude = 0.7958 alpha Excited state 11: excitation energy (eV) = 17.7929 Total energy for state 11: -0.26892304 au : 0.9965 S( 1) --> S( 1) amplitude = -0.2974 alpha S( 1) --> V( 1) amplitude = 0.9074 alpha S( 2) --> V( 2) amplitude = -0.2207 alpha Excited state 12: excitation energy (eV) = 18.2894 Total energy for state 12: -0.25067732 au : 0.8957 S( 1) --> S( 2) amplitude = 0.3492 alpha S( 2) --> V( 5) amplitude = 0.9242 alpha Excited state 13: excitation energy (eV) = 21.1027 Total energy for state 13: -0.14729072 au : 0.9654 S( 1) --> S( 2) amplitude = -0.4280 alpha S( 1) --> V( 2) amplitude = 0.8601 alpha S( 2) --> V( 1) amplitude = -0.1612 alpha Excited state 14: excitation energy (eV) = 21.5410 Total energy for state 14: -0.13118406 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7954 alpha S( 2) --> V( 7) amplitude = 0.6019 alpha Excited state 15: excitation energy (eV) = 21.5410 Total energy for state 15: -0.13118406 au : 1.0000 S( 1) --> V( 3) amplitude = 0.7954 alpha S( 2) --> V( 6) amplitude = -0.6019 alpha Excited state 16: excitation energy (eV) = 25.5696 Total energy for state 16: 0.01686320 au : 0.9807 S( 1) --> V( 5) amplitude = -0.6929 alpha S( 2) --> V( 8) amplitude = 0.6982 alpha Excited state 17: excitation energy (eV) = 28.3073 Total energy for state 17: 0.11747448 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9877 alpha Excited state 18: excitation energy (eV) = 28.3073 Total energy for state 18: 0.11747448 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9877 alpha Excited state 19: excitation energy (eV) = 29.3981 Total energy for state 19: 0.15756016 au : 0.9967 S( 1) --> V( 5) amplitude = 0.6930 alpha S( 2) --> V( 8) amplitude = 0.6879 alpha Excited state 20: excitation energy (eV) = 29.7656 Total energy for state 20: 0.17106506 au : 0.9936 S( 1) --> V( 10) amplitude = 0.1655 alpha S( 2) --> V( 9) amplitude = 0.9658 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.18s System time 0.00s Wall time 2.16s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.6902 -0.3337 -- Virtual -- 0.2018 0.2827 0.3858 0.3858 0.5990 0.6472 0.6472 0.9689 1.0697 1.1817 1.6460 1.6460 1.7337 1.8666 1.8666 1.9768 1.9768 2.0940 2.0940 2.2903 2.2903 2.3789 2.8332 2.9543 2.9543 3.0673 3.0953 4.1591 4.3224 4.3640 4.3640 4.5258 4.5258 5.2219 5.5730 5.5730 5.8229 5.8229 5.8902 5.8902 6.1663 6.1663 6.7716 6.8506 6.8506 8.0470 8.0470 8.2158 8.2158 8.3413 8.3413 8.3712 8.3712 8.4537 8.4537 8.6129 9.0455 9.4813 9.6084 9.6239 9.6239 9.6982 9.8037 9.8037 10.2559 11.5651 22.6435 24.9546 -------------------------------------------------------------- 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 -2.5321 XY 0.0000 YY -2.5321 XZ -0.0000 YZ 0.0000 ZZ -4.4557 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 -3.0765 XXXY 0.0000 XXYY -1.0255 XYYY 0.0000 YYYY -3.0765 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -2.9713 XYZZ 0.0000 YYZZ -2.9713 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -15.6444 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:42:272021FriJan2216:42:272021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.2\\HF=-0.922800588\\@ Total job time: 5.26s(wall), 3.64s(cpu) Fri Jan 22 16:42:27 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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