Running Job 1 of 1 h2_3.10.inp qchem h2_3.10.inp_328.0 /mnt/beegfs/tmpdir/qchem328/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.10.inp_328.0 /mnt/beegfs/tmpdir/qchem328/ 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 16:45:06 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem328// 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 3.10 $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 -1.5500000000 2 H 0.0000000000 0.0000000000 1.5500000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.17070233 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) 3.100000 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 0.1123249720 7.74e-04 2 24.7515334596 2.03e-01 3 24.6913079458 2.03e-01 4 24.6954093063 2.03e-01 5 24.6850328938 2.03e-01 6 24.6842237483 2.03e-01 7 24.6884926972 2.03e-01 8 24.6831784173 2.03e-01 9 24.6713464542 2.03e-01 10 24.7408518860 2.03e-01 11 24.7649414285 2.03e-01 12 24.7831801056 2.03e-01 13 24.8994453526 2.03e-01 14 24.9284655740 2.03e-01 15 24.9692356065 2.03e-01 16 25.0872908957 2.03e-01 17 -0.9811961241 2.21e-03 18 -0.9985026997 4.58e-04 19 -0.9994193579 6.08e-05 20 -0.9994431218 1.03e-05 21 -0.9994441222 1.29e-07 22 -0.9994441223 1.55e-08 23 -0.9994441223 4.07e-09 24 -0.9994441223 3.58e-10 Convergence criterion met --------------------------------------- SCF time: CPU 2.01s wall 3.00s = 2.000000000 SCF energy in the final basis set = -0.9994441223 Total energy in the final basis set = -0.9994441223 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 0.091832 0.008281 2 0 20 0.006188 0.000599 3 2 18 0.000251 0.000025 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) = -0.0300 Total energy for state 1: -1.00054658 au : 0.0001 S( 1) --> S( 2) amplitude = -0.5894 alpha S( 1) --> V( 2) amplitude = -0.2905 alpha S( 2) --> S( 1) amplitude = 0.6688 alpha S( 2) --> V( 1) amplitude = -0.3275 alpha Excited state 2: excitation energy (eV) = 0.0000 Total energy for state 2: -0.99944412 au : 2.0000 S( 1) --> S( 1) amplitude = -0.6284 alpha S( 1) --> V( 1) amplitude = 0.3137 alpha S( 2) --> S( 2) amplitude = 0.6321 alpha S( 2) --> V( 2) amplitude = 0.3055 alpha Excited state 3: excitation energy (eV) = 10.1086 Total energy for state 3: -0.62796113 au : 0.2550 S( 1) --> S( 1) amplitude = 0.7478 alpha S( 1) --> V( 3) amplitude = -0.1512 alpha S( 2) --> S( 2) amplitude = 0.6234 alpha Excited state 4: excitation energy (eV) = 10.1216 Total energy for state 4: -0.62748054 au : 0.2860 S( 1) --> S( 2) amplitude = 0.6269 alpha S( 1) --> V( 2) amplitude = 0.1624 alpha S( 2) --> S( 1) amplitude = 0.7234 alpha S( 2) --> V( 1) amplitude = 0.1825 alpha Excited state 5: excitation energy (eV) = 12.9589 Total energy for state 5: -0.52321387 au : 0.9808 S( 1) --> S( 1) amplitude = 0.1935 alpha S( 1) --> V( 1) amplitude = 0.5801 alpha S( 2) --> S( 2) amplitude = -0.4285 alpha S( 2) --> V( 2) amplitude = 0.6323 alpha Excited state 6: excitation energy (eV) = 13.0457 Total energy for state 6: -0.52002222 au : 0.9431 S( 1) --> S( 2) amplitude = -0.4796 alpha S( 1) --> V( 2) amplitude = 0.5525 alpha S( 2) --> S( 1) amplitude = 0.1508 alpha S( 2) --> V( 1) amplitude = 0.6298 alpha Excited state 7: excitation energy (eV) = 15.9315 Total energy for state 7: -0.41397163 au : 0.9076 S( 1) --> S( 2) amplitude = 0.1539 alpha S( 1) --> V( 2) amplitude = 0.2381 alpha S( 1) --> V( 8) amplitude = 0.4051 alpha S( 2) --> V( 1) amplitude = -0.3050 alpha S( 2) --> V( 3) amplitude = 0.8075 alpha Excited state 8: excitation energy (eV) = 16.2473 Total energy for state 8: -0.40236539 au : 1.0000 S( 1) --> V( 6) amplitude = 0.6376 alpha S( 2) --> V( 4) amplitude = 0.7654 alpha Excited state 9: excitation energy (eV) = 16.2473 Total energy for state 9: -0.40236539 au : 1.0000 S( 1) --> V( 7) amplitude = 0.6376 alpha S( 2) --> V( 5) amplitude = 0.7654 alpha Excited state 10: excitation energy (eV) = 16.2509 Total energy for state 10: -0.40223318 au : 0.9004 S( 1) --> V( 1) amplitude = -0.3450 alpha S( 1) --> V( 3) amplitude = 0.7736 alpha S( 2) --> S( 2) amplitude = 0.1566 alpha S( 2) --> V( 2) amplitude = 0.2278 alpha S( 2) --> V( 8) amplitude = 0.4416 alpha Excited state 11: excitation energy (eV) = 16.3049 Total energy for state 11: -0.40024823 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7118 alpha S( 2) --> V( 6) amplitude = 0.6969 alpha Excited state 12: excitation energy (eV) = 16.3049 Total energy for state 12: -0.40024823 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7118 alpha S( 2) --> V( 7) amplitude = 0.6969 alpha Excited state 13: excitation energy (eV) = 19.4125 Total energy for state 13: -0.28604725 au : 0.8845 S( 1) --> V( 1) amplitude = -0.6372 alpha S( 1) --> V( 3) amplitude = -0.3882 alpha S( 2) --> V( 2) amplitude = 0.6499 alpha Excited state 14: excitation energy (eV) = 19.4200 Total energy for state 14: -0.28577320 au : 0.8843 S( 1) --> V( 2) amplitude = 0.7117 alpha S( 2) --> V( 1) amplitude = -0.5854 alpha S( 2) --> V( 3) amplitude = -0.3699 alpha Excited state 15: excitation energy (eV) = 23.9399 Total energy for state 15: -0.11966845 au : 1.0000 S( 1) --> V( 4) amplitude = -0.7000 alpha S( 2) --> V( 6) amplitude = 0.7140 alpha Excited state 16: excitation energy (eV) = 23.9399 Total energy for state 16: -0.11966845 au : 1.0000 S( 1) --> V( 5) amplitude = -0.7000 alpha S( 2) --> V( 7) amplitude = 0.7140 alpha Excited state 17: excitation energy (eV) = 24.0095 Total energy for state 17: -0.11710990 au : 1.0000 S( 1) --> V( 6) amplitude = 0.7674 alpha S( 2) --> V( 4) amplitude = -0.6409 alpha Excited state 18: excitation energy (eV) = 24.0095 Total energy for state 18: -0.11710990 au : 1.0000 S( 1) --> V( 7) amplitude = 0.7674 alpha S( 2) --> V( 5) amplitude = -0.6409 alpha Excited state 19: excitation energy (eV) = 24.9250 Total energy for state 19: -0.08346733 au : 0.9922 S( 1) --> V( 3) amplitude = -0.4576 alpha S( 2) --> V( 8) amplitude = 0.8804 alpha Excited state 20: excitation energy (eV) = 25.3117 Total energy for state 20: -0.06925509 au : 0.9918 S( 1) --> V( 8) amplitude = 0.9023 alpha S( 2) --> V( 3) amplitude = -0.4106 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.92s System time 0.00s Wall time 1.13s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5109 -0.4892 -- Virtual -- 0.2353 0.2610 0.4059 0.4634 0.4634 0.4934 0.4934 0.6128 1.1035 1.1464 1.7569 1.8044 1.8044 1.8471 1.8471 1.9316 2.0669 2.0669 2.0683 2.0683 2.0685 2.0685 2.0708 2.0712 2.0712 2.1569 3.0246 3.0941 4.4036 4.4124 4.4124 4.4517 4.4517 4.5729 6.0554 6.0554 6.0554 6.0554 6.0554 6.0554 6.0554 6.0554 6.0555 6.0555 6.0555 6.0555 6.0559 6.0568 8.1182 8.1204 8.1204 8.1214 8.1214 8.1215 8.1215 8.1227 8.1227 8.1395 9.6171 9.6647 9.6919 9.6919 9.6957 9.7107 9.7107 9.7646 22.1966 22.6893 -------------------------------------------------------------- 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 -2.6793 XY 0.0000 YY -2.6793 XZ 0.0000 YZ -0.0000 ZZ -2.7483 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 -3.3367 XXXY 0.0000 XXYY -1.1122 XYYY 0.0000 YYYY -3.3367 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -7.5897 XYZZ 0.0000 YYZZ -7.5897 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -42.3968 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:45:102021FriJan2216:45:102021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.1\\HF=-0.999444122\\@ Total job time: 3.49s(wall), 3.04s(cpu) Fri Jan 22 16:45:10 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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