Running Job 1 of 1 h2_2.95.inp qchem h2_2.95.inp_48825.0 /mnt/beegfs/tmpdir/qchem48825/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.95.inp_48825.0 /mnt/beegfs/tmpdir/qchem48825/ 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 16:44:55 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem48825// 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 2.95 $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 -1.4750000000 2 H 0.0000000000 0.0000000000 1.4750000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.17938211 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) 2.950000 A cutoff of 1.0D-12 yielded 201 shell pairs There are 2553 function pairs Smallest overlap matrix eigenvalue = 1.77E-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 0.1202527062 7.82e-04 2 24.7719811492 2.03e-01 3 24.7115060082 2.03e-01 4 24.7156067881 2.03e-01 5 24.7051881056 2.03e-01 6 24.7045301614 2.03e-01 7 24.7083979313 2.03e-01 8 24.7034143006 2.03e-01 9 24.6937485293 2.03e-01 10 24.7379221583 2.03e-01 11 24.7463765438 2.03e-01 12 24.7550915418 2.03e-01 13 24.8211588659 2.03e-01 14 24.8555448868 2.03e-01 15 24.8977055259 2.03e-01 16 25.0006978504 2.03e-01 17 -0.9798698561 2.22e-03 18 -0.9978757466 5.25e-04 19 -0.9991542033 6.91e-05 20 -0.9991885585 1.17e-05 21 -0.9991898697 1.41e-07 22 -0.9991898697 2.38e-08 23 -0.9991898698 6.01e-09 24 -0.9991898698 3.52e-10 Convergence criterion met --------------------------------------- SCF time: CPU 2.01s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9991898698 Total energy in the final basis set = -0.9991898698 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 0.093138 0.008303 2 0 20 0.006386 0.000598 3 2 18 0.000269 0.000030 4 20 0 0.000004 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.0474 Total energy for state 1: -1.00093274 au : 0.0001 S( 1) --> S( 2) amplitude = 0.5767 alpha S( 1) --> V( 2) amplitude = -0.2909 alpha S( 2) --> S( 1) amplitude = 0.6812 alpha S( 2) --> V( 1) amplitude = 0.3226 alpha Excited state 2: excitation energy (eV) = 0.0000 Total energy for state 2: -0.99918987 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6309 alpha S( 1) --> V( 1) amplitude = 0.3067 alpha S( 2) --> S( 2) amplitude = 0.6302 alpha S( 2) --> V( 2) amplitude = -0.3099 alpha Excited state 3: excitation energy (eV) = 9.9330 Total energy for state 3: -0.63416063 au : 0.2400 S( 1) --> S( 1) amplitude = 0.7394 alpha S( 1) --> V( 3) amplitude = 0.1721 alpha S( 2) --> S( 2) amplitude = -0.6348 alpha Excited state 4: excitation energy (eV) = 9.9694 Total energy for state 4: -0.63282230 au : 0.2743 S( 1) --> S( 2) amplitude = -0.6409 alpha S( 1) --> V( 2) amplitude = 0.1690 alpha S( 2) --> S( 1) amplitude = 0.7090 alpha S( 2) --> V( 1) amplitude = -0.1608 alpha S( 2) --> V( 3) amplitude = 0.1668 alpha Excited state 5: excitation energy (eV) = 12.9354 Total energy for state 5: -0.52382342 au : 0.9905 S( 1) --> S( 1) amplitude = 0.2149 alpha S( 1) --> V( 1) amplitude = -0.5799 alpha S( 2) --> S( 2) amplitude = 0.4071 alpha S( 2) --> V( 2) amplitude = 0.6441 alpha Excited state 6: excitation energy (eV) = 13.0321 Total energy for state 6: -0.52026780 au : 0.9526 S( 1) --> S( 2) amplitude = -0.4654 alpha S( 1) --> V( 2) amplitude = -0.5453 alpha S( 2) --> S( 1) amplitude = -0.1641 alpha S( 2) --> V( 1) amplitude = 0.6465 alpha Excited state 7: excitation energy (eV) = 15.9550 Total energy for state 7: -0.41285344 au : 0.9084 S( 1) --> S( 2) amplitude = 0.1799 alpha S( 1) --> V( 2) amplitude = -0.1781 alpha S( 1) --> V( 8) amplitude = -0.3707 alpha S( 2) --> V( 1) amplitude = -0.2240 alpha S( 2) --> V( 3) amplitude = 0.8591 alpha Excited state 8: excitation energy (eV) = 16.2023 Total energy for state 8: -0.40376494 au : 1.0000 S( 1) --> V( 6) amplitude = 0.6137 alpha S( 2) --> V( 4) amplitude = 0.7848 alpha Excited state 9: excitation energy (eV) = 16.2023 Total energy for state 9: -0.40376494 au : 1.0000 S( 1) --> V( 7) amplitude = 0.6137 alpha S( 2) --> V( 5) amplitude = 0.7848 alpha Excited state 10: excitation energy (eV) = 16.3023 Total energy for state 10: -0.40009068 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7188 alpha S( 2) --> V( 6) amplitude = 0.6897 alpha Excited state 11: excitation energy (eV) = 16.3023 Total energy for state 11: -0.40009068 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7188 alpha S( 2) --> V( 7) amplitude = 0.6897 alpha Excited state 12: excitation energy (eV) = 16.4032 Total energy for state 12: -0.39638240 au : 0.9050 S( 1) --> V( 1) amplitude = -0.2607 alpha S( 1) --> V( 3) amplitude = 0.8304 alpha S( 2) --> S( 2) amplitude = 0.1731 alpha S( 2) --> V( 2) amplitude = -0.1702 alpha S( 2) --> V( 8) amplitude = -0.4148 alpha Excited state 13: excitation energy (eV) = 19.1256 Total energy for state 13: -0.29633520 au : 0.8853 S( 1) --> V( 1) amplitude = 0.6883 alpha S( 1) --> V( 3) amplitude = 0.2980 alpha S( 2) --> V( 2) amplitude = 0.6530 alpha Excited state 14: excitation energy (eV) = 19.1463 Total energy for state 14: -0.29557665 au : 0.8855 S( 1) --> V( 2) amplitude = 0.7307 alpha S( 2) --> V( 1) amplitude = 0.6165 alpha S( 2) --> V( 3) amplitude = 0.2768 alpha Excited state 15: excitation energy (eV) = 23.7338 Total energy for state 15: -0.12698712 au : 1.0000 S( 1) --> V( 4) amplitude = -0.6929 alpha S( 2) --> V( 6) amplitude = 0.7208 alpha Excited state 16: excitation energy (eV) = 23.7338 Total energy for state 16: -0.12698712 au : 1.0000 S( 1) --> V( 5) amplitude = -0.6929 alpha S( 2) --> V( 7) amplitude = 0.7208 alpha Excited state 17: excitation energy (eV) = 23.8548 Total energy for state 17: -0.12254316 au : 1.0000 S( 1) --> V( 6) amplitude = 0.7865 alpha S( 2) --> V( 4) amplitude = -0.6172 alpha Excited state 18: excitation energy (eV) = 23.8548 Total energy for state 18: -0.12254316 au : 1.0000 S( 1) --> V( 7) amplitude = 0.7865 alpha S( 2) --> V( 5) amplitude = -0.6172 alpha Excited state 19: excitation energy (eV) = 25.1675 Total energy for state 19: -0.07430136 au : 0.9921 S( 1) --> V( 3) amplitude = 0.4227 alpha S( 2) --> V( 8) amplitude = 0.8981 alpha Excited state 20: excitation energy (eV) = 25.7136 Total energy for state 20: -0.05423379 au : 0.9920 S( 1) --> V( 8) amplitude = 0.9192 alpha S( 2) --> V( 3) amplitude = 0.3718 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.93s System time 0.00s Wall time 1.21s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5138 -0.4864 -- Virtual -- 0.2390 0.2604 0.3970 0.4581 0.4581 0.4989 0.4989 0.6380 1.0910 1.1561 1.7765 1.7991 1.7991 1.8518 1.8518 1.9052 2.0652 2.0652 2.0681 2.0681 2.0687 2.0687 2.0703 2.0754 2.0754 2.2138 3.0271 3.0990 4.4103 4.4103 4.4465 4.4556 4.4556 4.5572 6.0556 6.0556 6.0556 6.0556 6.0556 6.0556 6.0556 6.0556 6.0556 6.0556 6.0556 6.0556 6.0570 6.0593 8.1137 8.1192 8.1192 8.1216 8.1216 8.1219 8.1219 8.1247 8.1247 8.1580 9.6202 9.6682 9.6914 9.6914 9.7125 9.7125 9.7187 9.7545 22.2575 22.6590 -------------------------------------------------------------- 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 -2.6753 XY -0.0000 YY -2.6753 XZ 0.0000 YZ 0.0000 ZZ -2.7709 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 -3.3259 XXXY -0.0000 XXYY -1.1086 XYYY -0.0000 YYYY -3.3259 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -6.9849 XYZZ -0.0000 YYZZ -6.9849 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -38.8282 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:44:592021FriJan2216:44:592021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.95\\HF=-0.99918987\\@ Total job time: 3.56s(wall), 3.06s(cpu) Fri Jan 22 16:44:59 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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