Running Job 1 of 1 h2_1.65.inp qchem h2_1.65.inp_46544.0 /mnt/beegfs/tmpdir/qchem46544/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.65.inp_46544.0 /mnt/beegfs/tmpdir/qchem46544/ 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 16:43:03 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem46544// 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 1.65 $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 -0.8250000000 2 H 0.0000000000 0.0000000000 0.8250000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.32071346 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) 1.650000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.14E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000015 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 0.2493373996 9.10e-04 2 22.3713195624 1.91e-01 3 22.2794372065 1.91e-01 4 22.2721150522 1.91e-01 5 22.2783315080 1.91e-01 6 22.2685470219 1.91e-01 7 22.2670406906 1.91e-01 8 22.2619423557 1.91e-01 9 22.2536312707 1.91e-01 10 22.2268049014 1.91e-01 11 22.2209247144 1.91e-01 12 22.2130211280 1.91e-01 13 22.2170827877 1.91e-01 14 22.2121216471 1.91e-01 15 22.2076047825 1.91e-01 16 22.1935710109 1.91e-01 17 -0.8587532882 5.18e-03 18 -0.9646248552 1.19e-03 19 -0.9739366865 2.13e-04 20 -0.9742974427 1.62e-05 21 -0.9742997100 3.45e-06 22 -0.9742998018 2.22e-07 23 -0.9742998020 3.12e-08 24 -0.9742998020 4.11e-09 25 -0.9742998020 7.13e-10 Convergence criterion met --------------------------------------- SCF time: CPU 2.26s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9742998020 Total energy in the final basis set = -0.9742998020 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 0.114430 0.008515 2 0 20 0.015048 0.006745 3 1 19 0.000556 0.000163 4 15 5 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) = -1.7486 Total energy for state 1: -1.03856073 au : 0.0054 S( 1) --> S( 2) amplitude = -0.2829 alpha S( 1) --> V( 2) amplitude = -0.2301 alpha S( 2) --> S( 1) amplitude = 0.8743 alpha S( 2) --> V( 1) amplitude = -0.2996 alpha Excited state 2: excitation energy (eV) = 0.0000 Total energy for state 2: -0.97429980 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6499 alpha S( 1) --> V( 1) amplitude = -0.2633 alpha S( 2) --> S( 2) amplitude = -0.5862 alpha S( 2) --> V( 2) amplitude = -0.3849 alpha Excited state 3: excitation energy (eV) = 7.8047 Total energy for state 3: -0.68748283 au : 0.1638 S( 1) --> S( 1) amplitude = 0.6323 alpha S( 1) --> V( 1) amplitude = -0.1961 alpha S( 2) --> S( 2) amplitude = 0.7316 alpha Excited state 4: excitation energy (eV) = 9.8266 Total energy for state 4: -0.61318051 au : 0.3976 S( 1) --> S( 2) amplitude = 0.6261 alpha S( 1) --> V( 2) amplitude = 0.3764 alpha S( 2) --> S( 1) amplitude = 0.4765 alpha S( 2) --> V( 1) amplitude = 0.4421 alpha S( 2) --> V( 5) amplitude = -0.1655 alpha Excited state 5: excitation energy (eV) = 11.3314 Total energy for state 5: -0.55787820 au : 0.7397 S( 1) --> S( 2) amplitude = -0.5755 alpha S( 2) --> V( 1) amplitude = 0.7799 alpha S( 2) --> V( 5) amplitude = 0.2151 alpha Excited state 6: excitation energy (eV) = 12.4543 Total energy for state 6: -0.51661190 au : 0.9258 S( 1) --> S( 1) amplitude = 0.3672 alpha S( 1) --> V( 1) amplitude = 0.3584 alpha S( 2) --> S( 2) amplitude = -0.3040 alpha S( 2) --> V( 2) amplitude = 0.7855 alpha Excited state 7: excitation energy (eV) = 13.7428 Total energy for state 7: -0.46926252 au : 1.0000 S( 1) --> V( 7) amplitude = -0.2256 alpha S( 2) --> V( 4) amplitude = 0.9716 alpha Excited state 8: excitation energy (eV) = 13.7428 Total energy for state 8: -0.46926252 au : 1.0000 S( 1) --> V( 6) amplitude = -0.2256 alpha S( 2) --> V( 3) amplitude = 0.9716 alpha Excited state 9: excitation energy (eV) = 16.6877 Total energy for state 9: -0.36103688 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7660 alpha S( 2) --> V( 7) amplitude = -0.6364 alpha Excited state 10: excitation energy (eV) = 16.6877 Total energy for state 10: -0.36103688 au : 1.0000 S( 1) --> V( 3) amplitude = 0.7660 alpha S( 2) --> V( 6) amplitude = -0.6364 alpha Excited state 11: excitation energy (eV) = 17.0614 Total energy for state 11: -0.34730539 au : 0.9693 S( 1) --> S( 1) amplitude = 0.2032 alpha S( 1) --> V( 1) amplitude = 0.8468 alpha S( 1) --> V( 5) amplitude = 0.1585 alpha S( 2) --> V( 2) amplitude = -0.4368 alpha Excited state 12: excitation energy (eV) = 17.8260 Total energy for state 12: -0.31920623 au : 0.9671 S( 1) --> S( 2) amplitude = 0.3654 alpha S( 1) --> V( 2) amplitude = -0.2508 alpha S( 2) --> V( 5) amplitude = 0.8815 alpha Excited state 13: excitation energy (eV) = 18.8621 Total energy for state 13: -0.28113032 au : 0.9046 S( 1) --> S( 2) amplitude = -0.2503 alpha S( 1) --> V( 2) amplitude = 0.8354 alpha S( 2) --> V( 1) amplitude = -0.3056 alpha S( 2) --> V( 5) amplitude = 0.3360 alpha Excited state 14: excitation energy (eV) = 21.8156 Total energy for state 14: -0.17258956 au : 1.0000 S( 1) --> V( 4) amplitude = 0.6386 alpha S( 2) --> V( 7) amplitude = 0.7675 alpha Excited state 15: excitation energy (eV) = 21.8156 Total energy for state 15: -0.17258956 au : 1.0000 S( 1) --> V( 3) amplitude = 0.6386 alpha S( 2) --> V( 6) amplitude = 0.7675 alpha Excited state 16: excitation energy (eV) = 22.0823 Total energy for state 16: -0.16278953 au : 0.9538 S( 1) --> V( 1) amplitude = -0.1643 alpha S( 1) --> V( 5) amplitude = 0.8907 alpha S( 2) --> V( 8) amplitude = -0.3885 alpha Excited state 17: excitation energy (eV) = 25.2191 Total energy for state 17: -0.04751608 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9697 alpha S( 2) --> V( 4) amplitude = 0.2296 alpha Excited state 18: excitation energy (eV) = 25.2191 Total energy for state 18: -0.04751608 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9697 alpha S( 2) --> V( 3) amplitude = 0.2296 alpha Excited state 19: excitation energy (eV) = 28.3262 Total energy for state 19: 0.06666812 au : 0.9987 S( 1) --> V( 5) amplitude = 0.3760 alpha S( 2) --> V( 8) amplitude = 0.8986 alpha Excited state 20: excitation energy (eV) = 31.9932 Total energy for state 20: 0.20142830 au : 0.9957 S( 1) --> V( 2) amplitude = 0.1908 alpha S( 1) --> V( 8) amplitude = 0.6488 alpha S( 1) --> V( 10) amplitude = -0.2525 alpha S( 2) --> V( 9) amplitude = -0.6748 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.21s System time 0.00s Wall time 1.57s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5970 -0.4102 -- Virtual -- 0.2270 0.2644 0.4002 0.4002 0.5160 0.5963 0.5963 0.8844 1.1228 1.1763 1.5935 1.7437 1.7437 1.8876 1.8876 1.8928 1.8928 1.9760 1.9760 2.1542 2.1542 2.1670 2.3871 2.5711 2.5711 3.0189 3.0725 3.4233 4.3740 4.3740 4.5059 4.5059 4.6154 4.7495 5.7772 5.7772 5.8418 5.9426 5.9426 6.0413 6.0413 6.0625 6.0625 6.1654 6.1654 6.5643 6.5643 7.3881 8.0748 8.0748 8.0922 8.0922 8.1816 8.1816 8.5135 8.5135 8.5233 9.2252 9.6089 9.7042 9.7042 9.7296 9.7296 9.8201 9.9516 10.0135 22.7060 23.2979 -------------------------------------------------------------- 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 -2.5434 XY -0.0000 YY -2.5434 XZ 0.0000 YZ -0.0000 ZZ -3.5574 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 -3.0124 XXXY -0.0000 XXYY -1.0041 XYYY -0.0000 YYYY -3.0124 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -3.2640 XYZZ -0.0000 YYZZ -3.2640 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -17.4564 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:43:072021FriJan2216:43:072021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.65\\HF=-0.974299802\\@ Total job time: 4.20s(wall), 3.58s(cpu) Fri Jan 22 16:43:07 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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