Running Job 1 of 1 h2_2,05.inp qchem h2_2,05.inp_37971.0 /mnt/beegfs/tmpdir/qchem37971/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,05.inp_37971.0 /mnt/beegfs/tmpdir/qchem37971/ 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 11:47:10 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem37971// 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 2.05 $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 -1.0250000000 2 H 0.0000000000 0.0000000000 1.0250000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.25813522 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) 2.050000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.54E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000023 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 0.1921821918 8.52e-04 2 24.9930107257 2.03e-01 3 24.9313676297 2.04e-01 4 24.9338480000 2.04e-01 5 24.9265895247 2.04e-01 6 24.9267571134 2.04e-01 7 24.9283877210 2.04e-01 8 24.9276055882 2.04e-01 9 24.9199026579 2.04e-01 10 24.9177221066 2.04e-01 11 24.9281355619 2.04e-01 12 24.9076502247 2.04e-01 13 24.9191703145 2.04e-01 14 24.9213398907 2.04e-01 15 24.9196558854 2.04e-01 16 24.9105393416 2.04e-01 17 -0.8668344014 4.29e-03 18 -0.9727020489 1.41e-03 19 -0.9908293412 9.25e-05 20 -0.9908843947 7.92e-06 21 -0.9908847075 8.91e-07 22 -0.9908847114 6.41e-08 23 -0.9908847115 1.52e-08 24 -0.9908847115 2.72e-09 25 -0.9908847115 2.08e-10 Convergence criterion met --------------------------------------- SCF time: CPU 2.23s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9908847115 Total energy in the final basis set = -0.9908847115 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 0.108617 0.008437 2 0 20 0.009068 0.001562 3 0 20 0.000380 0.000040 4 16 4 0.000006 0.000001 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) = -0.6359 Total energy for state 1: -1.01425379 au : 0.0022 S( 1) --> S( 2) amplitude = -0.4119 alpha S( 1) --> V( 2) amplitude = 0.2713 alpha S( 2) --> S( 1) amplitude = 0.8050 alpha S( 2) --> V( 1) amplitude = 0.3016 alpha Excited state 2: excitation energy (eV) = -0.0000 Total energy for state 2: -0.99088471 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6449 alpha S( 1) --> V( 1) amplitude = 0.2699 alpha S( 2) --> S( 2) amplitude = -0.6051 alpha S( 2) --> V( 2) amplitude = 0.3562 alpha Excited state 3: excitation energy (eV) = 8.6577 Total energy for state 3: -0.67272076 au : 0.1648 S( 1) --> S( 1) amplitude = 0.6722 alpha S( 1) --> V( 5) amplitude = 0.1622 alpha S( 2) --> S( 2) amplitude = 0.7037 alpha Excited state 4: excitation energy (eV) = 9.4507 Total energy for state 4: -0.64357903 au : 0.2244 S( 1) --> S( 2) amplitude = 0.7264 alpha S( 1) --> V( 2) amplitude = -0.2898 alpha S( 2) --> S( 1) amplitude = 0.5586 alpha S( 2) --> V( 1) amplitude = -0.1577 alpha S( 2) --> V( 5) amplitude = 0.2099 alpha Excited state 5: excitation energy (eV) = 12.2957 Total energy for state 5: -0.53902782 au : 0.9437 S( 1) --> S( 2) amplitude = 0.4168 alpha S( 1) --> V( 2) amplitude = 0.2925 alpha S( 2) --> S( 1) amplitude = -0.1962 alpha S( 2) --> V( 1) amplitude = 0.8141 alpha Excited state 6: excitation energy (eV) = 12.6574 Total energy for state 6: -0.52573549 au : 0.9783 S( 1) --> S( 1) amplitude = -0.3356 alpha S( 1) --> V( 1) amplitude = 0.4977 alpha S( 2) --> S( 2) amplitude = 0.3162 alpha S( 2) --> V( 2) amplitude = 0.7144 alpha Excited state 7: excitation energy (eV) = 15.0623 Total energy for state 7: -0.43735541 au : 1.0000 S( 1) --> V( 7) amplitude = 0.3517 alpha S( 2) --> V( 4) amplitude = 0.9330 alpha Excited state 8: excitation energy (eV) = 15.0623 Total energy for state 8: -0.43735541 au : 1.0000 S( 1) --> V( 6) amplitude = 0.3517 alpha S( 2) --> V( 3) amplitude = 0.9330 alpha Excited state 9: excitation energy (eV) = 16.3809 Total energy for state 9: -0.38889730 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7761 alpha S( 2) --> V( 7) amplitude = 0.6246 alpha Excited state 10: excitation energy (eV) = 16.3809 Total energy for state 10: -0.38889730 au : 1.0000 S( 1) --> V( 3) amplitude = 0.7761 alpha S( 2) --> V( 6) amplitude = 0.6246 alpha Excited state 11: excitation energy (eV) = 17.0863 Total energy for state 11: -0.36297587 au : 0.9660 S( 1) --> S( 2) amplitude = -0.3173 alpha S( 1) --> V( 2) amplitude = -0.2242 alpha S( 1) --> V( 8) amplitude = -0.1779 alpha S( 2) --> V( 5) amplitude = 0.8946 alpha Excited state 12: excitation energy (eV) = 17.3705 Total energy for state 12: -0.35253199 au : 0.9604 S( 1) --> V( 1) amplitude = 0.7625 alpha S( 1) --> V( 5) amplitude = 0.2843 alpha S( 2) --> V( 2) amplitude = -0.5375 alpha Excited state 13: excitation energy (eV) = 18.2761 Total energy for state 13: -0.31924971 au : 0.8798 S( 1) --> S( 2) amplitude = 0.1651 alpha S( 1) --> V( 2) amplitude = 0.8172 alpha S( 2) --> V( 1) amplitude = -0.4506 alpha S( 2) --> V( 5) amplitude = 0.2773 alpha Excited state 14: excitation energy (eV) = 19.5270 Total energy for state 14: -0.27328144 au : 0.9120 S( 1) --> V( 1) amplitude = -0.2557 alpha S( 1) --> V( 5) amplitude = 0.8737 alpha S( 2) --> V( 2) amplitude = 0.1885 alpha S( 2) --> V( 8) amplitude = -0.3330 alpha Excited state 15: excitation energy (eV) = 22.3481 Total energy for state 15: -0.16960790 au : 1.0000 S( 1) --> V( 4) amplitude = -0.6279 alpha S( 2) --> V( 7) amplitude = 0.7770 alpha Excited state 16: excitation energy (eV) = 22.3481 Total energy for state 16: -0.16960790 au : 1.0000 S( 1) --> V( 3) amplitude = -0.6279 alpha S( 2) --> V( 6) amplitude = 0.7770 alpha Excited state 17: excitation energy (eV) = 23.9103 Total energy for state 17: -0.11219802 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9320 alpha S( 2) --> V( 4) amplitude = -0.3560 alpha Excited state 18: excitation energy (eV) = 23.9103 Total energy for state 18: -0.11219802 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9320 alpha S( 2) --> V( 3) amplitude = -0.3560 alpha Excited state 19: excitation energy (eV) = 27.3886 Total energy for state 19: 0.01562720 au : 0.9973 S( 1) --> V( 5) amplitude = 0.3259 alpha S( 2) --> V( 8) amplitude = 0.9216 alpha Excited state 20: excitation energy (eV) = 29.8374 Total energy for state 20: 0.10562053 au : 0.9969 S( 1) --> V( 8) amplitude = 0.9319 alpha S( 2) --> V( 5) amplitude = 0.1922 alpha S( 2) --> V( 9) amplitude = 0.2451 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.22s System time 0.00s Wall time 3.93s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5540 -0.4489 -- Virtual -- 0.2399 0.2590 0.4161 0.4161 0.4507 0.5563 0.5563 0.8052 1.1104 1.1764 1.6563 1.8039 1.8039 1.8509 1.8509 1.9314 1.9314 1.9769 2.0426 2.0426 2.0925 2.0925 2.1152 2.2986 2.2986 2.8564 3.0490 3.0977 4.3070 4.3991 4.3991 4.4890 4.4890 4.7704 6.0147 6.0147 6.0263 6.0481 6.0481 6.0559 6.0559 6.0567 6.0567 6.0628 6.0628 6.1112 6.1112 6.2693 8.0336 8.0336 8.0965 8.1070 8.1070 8.1410 8.1410 8.2841 8.2841 8.7784 9.6039 9.6741 9.6822 9.6822 9.7365 9.7365 9.7442 9.9462 22.2406 23.0694 -------------------------------------------------------------- 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 -2.6038 XY -0.0000 YY -2.6038 XZ 0.0000 YZ -0.0000 ZZ -3.1456 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 -3.1443 XXXY -0.0000 XXYY -1.0481 XYYY -0.0000 YYYY -3.1443 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -4.0752 XYZZ -0.0000 YYZZ -4.0752 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -22.0202 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:47:182020ThuDec311:47:182020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.05\\HF=-0.990884711\\@ Total job time: 7.67s(wall), 3.57s(cpu) Thu Dec 3 11:47:18 2020 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************