Running Job 1 of 1 h2_3,05.inp qchem h2_3,05.inp_38806.0 /mnt/beegfs/tmpdir/qchem38806/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,05.inp_38806.0 /mnt/beegfs/tmpdir/qchem38806/ 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 Thu Dec 3 11:49:45 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem38806// 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 3.05 $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 -1.5250000000 2 H 0.0000000000 0.0000000000 1.5250000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.17350072 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) 3.050000 A cutoff of 1.0D-12 yielded 199 shell pairs There are 2533 function pairs Smallest overlap matrix eigenvalue = 1.78E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000005 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 0.1148809083 7.77e-04 2 24.7518192926 2.03e-01 3 24.6915328164 2.03e-01 4 24.6956245517 2.03e-01 5 24.6852651293 2.03e-01 6 24.6845010822 2.03e-01 7 24.6886103331 2.03e-01 8 24.6833941999 2.03e-01 9 24.6721126496 2.03e-01 10 24.7331620459 2.03e-01 11 24.7492900540 2.03e-01 12 24.7641896548 2.03e-01 13 24.8700564859 2.03e-01 14 24.9093077413 2.03e-01 15 24.9404737805 2.03e-01 16 25.0522070205 2.03e-01 17 -0.9745587792 2.71e-03 18 -0.9986809987 4.03e-04 19 -0.9993603986 5.07e-05 20 -0.9993710716 5.54e-06 21 -0.9993713167 5.26e-07 22 -0.9993713186 1.79e-08 23 -0.9993713186 2.88e-09 24 -0.9993713186 5.46e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.97s wall 3.00s = 2.000000000 SCF energy in the final basis set = -0.9993713186 Total energy in the final basis set = -0.9993713186 Q-Chem warning in module 0, line 198: OriOrb: Failure to resolve orbital degeneracies. Q-Chem warning in module 0, line 198: OriOrb: Failure to resolve orbital degeneracies. 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 0.092228 0.008288 2 0 20 0.006248 0.000599 3 2 18 0.000257 0.000027 4 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) = -0.0350 Total energy for state 1: -1.00065638 au : 0.0001 S( 1) --> S( 2) amplitude = 0.5855 alpha S( 1) --> V( 2) amplitude = -0.2907 alpha S( 2) --> S( 1) amplitude = 0.6727 alpha S( 2) --> V( 1) amplitude = -0.3262 alpha Excited state 2: excitation energy (eV) = 0.0000 Total energy for state 2: -0.99937132 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6293 alpha S( 1) --> V( 1) amplitude = -0.3117 alpha S( 2) --> S( 2) amplitude = 0.6316 alpha S( 2) --> V( 2) amplitude = -0.3069 alpha Excited state 3: excitation energy (eV) = 10.0507 Total energy for state 3: -0.63001363 au : 0.2501 S( 1) --> S( 1) amplitude = 0.7451 alpha S( 1) --> V( 3) amplitude = 0.1588 alpha S( 2) --> S( 2) amplitude = -0.6271 alpha Excited state 4: excitation energy (eV) = 10.0704 Total energy for state 4: -0.62929143 au : 0.2822 S( 1) --> S( 2) amplitude = -0.6315 alpha S( 1) --> V( 2) amplitude = 0.1642 alpha S( 2) --> S( 1) amplitude = 0.7188 alpha S( 2) --> V( 1) amplitude = 0.1758 alpha Excited state 5: excitation energy (eV) = 12.9530 Total energy for state 5: -0.52335753 au : 0.9844 S( 1) --> S( 1) amplitude = 0.2005 alpha S( 1) --> V( 1) amplitude = 0.5798 alpha S( 2) --> S( 2) amplitude = 0.4214 alpha S( 2) --> V( 2) amplitude = 0.6365 alpha Excited state 6: excitation energy (eV) = 13.0441 Total energy for state 6: -0.52000993 au : 0.9465 S( 1) --> S( 2) amplitude = 0.4750 alpha S( 1) --> V( 2) amplitude = 0.5510 alpha S( 2) --> S( 1) amplitude = 0.1553 alpha S( 2) --> V( 1) amplitude = 0.6345 alpha Excited state 7: excitation energy (eV) = 15.9338 Total energy for state 7: -0.41381582 au : 0.9075 S( 1) --> S( 2) amplitude = 0.1625 alpha S( 1) --> V( 2) amplitude = -0.2189 alpha S( 1) --> V( 8) amplitude = 0.3936 alpha S( 2) --> V( 1) amplitude = 0.2807 alpha S( 2) --> V( 3) amplitude = 0.8256 alpha Excited state 8: excitation energy (eV) = 16.2347 Total energy for state 8: -0.40275775 au : 1.0000 S( 1) --> V( 6) amplitude = -0.6303 alpha S( 2) --> V( 4) amplitude = 0.7715 alpha Excited state 9: excitation energy (eV) = 16.2347 Total energy for state 9: -0.40275775 au : 1.0000 S( 1) --> V( 7) amplitude = 0.6303 alpha S( 2) --> V( 5) amplitude = 0.7715 alpha Excited state 10: excitation energy (eV) = 16.2932 Total energy for state 10: -0.40060785 au : 0.9012 S( 1) --> V( 1) amplitude = 0.3207 alpha S( 1) --> V( 3) amplitude = 0.7929 alpha S( 2) --> S( 2) amplitude = 0.1624 alpha S( 2) --> V( 2) amplitude = -0.2094 alpha S( 2) --> V( 8) amplitude = 0.4324 alpha Excited state 11: excitation energy (eV) = 16.3042 Total energy for state 11: -0.40020327 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7139 alpha S( 2) --> V( 6) amplitude = -0.6947 alpha Excited state 12: excitation energy (eV) = 16.3042 Total energy for state 12: -0.40020327 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7139 alpha S( 2) --> V( 7) amplitude = 0.6947 alpha Excited state 13: excitation energy (eV) = 19.3195 Total energy for state 13: -0.28939158 au : 0.8851 S( 1) --> V( 1) amplitude = 0.6542 alpha S( 1) --> V( 3) amplitude = -0.3623 alpha S( 2) --> V( 2) amplitude = -0.6511 alpha Excited state 14: excitation energy (eV) = 19.3297 Total energy for state 14: -0.28901840 au : 0.8849 S( 1) --> V( 2) amplitude = 0.7178 alpha S( 2) --> V( 1) amplitude = -0.5967 alpha S( 2) --> V( 3) amplitude = 0.3422 alpha Excited state 15: excitation energy (eV) = 23.8728 Total energy for state 15: -0.12206280 au : 1.0000 S( 1) --> V( 4) amplitude = 0.6979 alpha S( 2) --> V( 6) amplitude = 0.7161 alpha Excited state 16: excitation energy (eV) = 23.8728 Total energy for state 16: -0.12206280 au : 1.0000 S( 1) --> V( 5) amplitude = -0.6979 alpha S( 2) --> V( 7) amplitude = 0.7161 alpha Excited state 17: excitation energy (eV) = 23.9568 Total energy for state 17: -0.11897486 au : 1.0000 S( 1) --> V( 6) amplitude = 0.7734 alpha S( 2) --> V( 4) amplitude = 0.6336 alpha Excited state 18: excitation energy (eV) = 23.9568 Total energy for state 18: -0.11897486 au : 1.0000 S( 1) --> V( 7) amplitude = 0.7734 alpha S( 2) --> V( 5) amplitude = -0.6336 alpha Excited state 19: excitation energy (eV) = 24.9998 Total energy for state 19: -0.08064484 au : 0.9921 S( 1) --> V( 3) amplitude = -0.4453 alpha S( 2) --> V( 8) amplitude = 0.8871 alpha Excited state 20: excitation energy (eV) = 25.4362 Total energy for state 20: -0.06460987 au : 0.9918 S( 1) --> V( 8) amplitude = 0.9087 alpha S( 2) --> V( 3) amplitude = -0.3971 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.93s System time 0.00s Wall time 4.09s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5118 -0.4883 -- Virtual -- 0.2366 0.2608 0.4024 0.4617 0.4617 0.4951 0.4951 0.6211 1.0992 1.1496 1.7619 1.8026 1.8026 1.8488 1.8488 1.9244 2.0665 2.0665 2.0682 2.0682 2.0685 2.0685 2.0708 2.0722 2.0722 2.1743 3.0244 3.0962 4.4115 4.4115 4.4160 4.4532 4.4532 4.5699 6.0555 6.0555 6.0555 6.0555 6.0555 6.0555 6.0555 6.0555 6.0555 6.0555 6.0555 6.0555 6.0562 6.0574 8.1170 8.1201 8.1201 8.1215 8.1215 8.1216 8.1216 8.1232 8.1232 8.1443 9.6174 9.6663 9.6916 9.6916 9.7023 9.7114 9.7114 9.7621 22.2088 22.6847 -------------------------------------------------------------- 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 -2.6781 XY -0.0000 YY -2.6781 XZ 0.0000 YZ -0.0000 ZZ -2.7551 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 -3.3335 XXXY -0.0000 XXYY -1.1112 XYYY -0.0000 YYYY -3.3335 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -7.3846 XYZZ -0.0000 YYZZ -7.3846 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -41.1848 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:49:542020ThuDec311:49:542020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.05\\HF=-0.999371319\\@ Total job time: 9.26s(wall), 3.03s(cpu) Thu Dec 3 11:49:54 2020 ************************************************************* * * * Thank you very much for using Q-Chem. 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