Running Job 1 of 1 h2_3.75.inp qchem h2_3.75.inp_1427.0 /mnt/beegfs/tmpdir/qchem1427/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.75.inp_1427.0 /mnt/beegfs/tmpdir/qchem1427/ 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 16:45:57 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem1427// 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 3.75 $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 -1.8750000000 2 H 0.0000000000 0.0000000000 1.8750000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.14111392 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) 3.750000 A cutoff of 1.0D-12 yielded 184 shell pairs There are 2185 function pairs Smallest overlap matrix eigenvalue = 1.79E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000008 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 0.0853002010 7.49e-04 2 24.7398651672 2.03e-01 3 24.6793588376 2.03e-01 4 24.6834570152 2.03e-01 5 24.6732792672 2.03e-01 6 24.6718557814 2.03e-01 7 24.6774203878 2.03e-01 8 24.6702168936 2.03e-01 9 24.6834486590 2.03e-01 10 24.7220095522 2.03e-01 11 24.7331827009 2.03e-01 12 24.8057475739 2.03e-01 13 24.8407020557 2.03e-01 14 25.0179452397 2.03e-01 15 25.1030419788 2.03e-01 16 25.1224977391 2.03e-01 17 -0.9685947290 2.54e-03 18 -0.9961406927 7.84e-04 19 -0.9997650876 8.19e-05 20 -0.9998313996 1.30e-05 21 -0.9998329679 2.05e-07 22 -0.9998329681 2.26e-08 23 -0.9998329681 4.75e-09 24 -0.9998329681 6.73e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.64s wall 1.00s = 2.000000000 SCF energy in the final basis set = -0.9998329681 Total energy in the final basis set = -0.9998329681 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 0.087481 0.008242 2 0 20 0.005847 0.000599 3 2 18 0.000196 0.000023 4 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) = -0.0039 Total energy for state 1: -0.99997613 au : 0.0000 S( 1) --> S( 2) amplitude = 0.6203 alpha S( 1) --> V( 2) amplitude = -0.2889 alpha S( 2) --> S( 1) amplitude = 0.6339 alpha S( 2) --> V( 1) amplitude = -0.3370 alpha Excited state 2: excitation energy (eV) = 0.0000 Total energy for state 2: -0.99983297 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6187 alpha S( 1) --> V( 1) amplitude = -0.3305 alpha S( 2) --> S( 2) amplitude = 0.6361 alpha S( 2) --> V( 2) amplitude = -0.2944 alpha Excited state 3: excitation energy (eV) = 10.7915 Total energy for state 3: -0.60325138 au : 0.3247 S( 1) --> S( 2) amplitude = -0.5792 alpha S( 1) --> V( 2) amplitude = 0.1620 alpha S( 2) --> S( 1) amplitude = 0.7635 alpha S( 2) --> V( 1) amplitude = 0.2156 alpha Excited state 4: excitation energy (eV) = 10.8059 Total energy for state 4: -0.60272501 au : 0.3069 S( 1) --> S( 1) amplitude = 0.7728 alpha S( 1) --> V( 1) amplitude = 0.1876 alpha S( 2) --> S( 2) amplitude = -0.5810 alpha Excited state 5: excitation energy (eV) = 12.8953 Total energy for state 5: -0.52594109 au : 0.9223 S( 1) --> V( 1) amplitude = 0.6097 alpha S( 2) --> S( 2) amplitude = 0.4992 alpha S( 2) --> V( 2) amplitude = 0.5677 alpha Excited state 6: excitation energy (eV) = 12.9210 Total energy for state 6: -0.52499357 au : 0.8984 S( 1) --> S( 2) amplitude = 0.5218 alpha S( 1) --> V( 2) amplitude = 0.5359 alpha S( 2) --> V( 1) amplitude = 0.6235 alpha Excited state 7: excitation energy (eV) = 16.0823 Total energy for state 7: -0.40881862 au : 0.9402 S( 1) --> V( 2) amplitude = 0.3431 alpha S( 1) --> V( 8) amplitude = -0.5499 alpha S( 2) --> V( 1) amplitude = -0.3340 alpha S( 2) --> V( 3) amplitude = 0.6732 alpha Excited state 8: excitation energy (eV) = 16.1294 Total energy for state 8: -0.40708780 au : 0.9352 S( 1) --> V( 1) amplitude = -0.3497 alpha S( 1) --> V( 3) amplitude = 0.6538 alpha S( 2) --> V( 2) amplitude = 0.3352 alpha S( 2) --> V( 8) amplitude = -0.5668 alpha Excited state 9: excitation energy (eV) = 16.3046 Total energy for state 9: -0.40064982 au : 1.0000 S( 1) --> V( 6) amplitude = 0.6884 alpha S( 2) --> V( 4) amplitude = 0.7200 alpha Excited state 10: excitation energy (eV) = 16.3046 Total energy for state 10: -0.40064982 au : 1.0000 S( 1) --> V( 7) amplitude = 0.6884 alpha S( 2) --> V( 5) amplitude = 0.7200 alpha Excited state 11: excitation energy (eV) = 16.3081 Total energy for state 11: -0.40051999 au : 1.0000 S( 1) --> V( 4) amplitude = 0.6998 alpha S( 2) --> V( 6) amplitude = 0.7089 alpha Excited state 12: excitation energy (eV) = 16.3081 Total energy for state 12: -0.40051999 au : 1.0000 S( 1) --> V( 5) amplitude = 0.6998 alpha S( 2) --> V( 7) amplitude = 0.7089 alpha Excited state 13: excitation energy (eV) = 20.0588 Total energy for state 13: -0.26268437 au : 0.8521 S( 1) --> V( 1) amplitude = -0.5772 alpha S( 1) --> V( 3) amplitude = -0.3746 alpha S( 2) --> V( 2) amplitude = 0.6576 alpha S( 2) --> V( 8) amplitude = 0.3018 alpha Excited state 14: excitation energy (eV) = 20.0906 Total energy for state 14: -0.26151799 au : 0.8536 S( 1) --> V( 2) amplitude = 0.6785 alpha S( 1) --> V( 8) amplitude = 0.2860 alpha S( 2) --> V( 1) amplitude = -0.5572 alpha S( 2) --> V( 3) amplitude = -0.3797 alpha Excited state 15: excitation energy (eV) = 24.6293 Total energy for state 15: -0.09472130 au : 0.9966 S( 1) --> V( 3) amplitude = 0.6341 alpha S( 2) --> V( 8) amplitude = 0.7548 alpha Excited state 16: excitation energy (eV) = 24.6662 Total energy for state 16: -0.09336637 au : 0.9962 S( 1) --> V( 8) amplitude = 0.7728 alpha S( 2) --> V( 3) amplitude = 0.6114 alpha Excited state 17: excitation energy (eV) = 24.6744 Total energy for state 17: -0.09306694 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7117 alpha S( 2) --> V( 6) amplitude = -0.7024 alpha Excited state 18: excitation energy (eV) = 24.6744 Total energy for state 18: -0.09306694 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7117 alpha S( 2) --> V( 7) amplitude = -0.7024 alpha Excited state 19: excitation energy (eV) = 24.6786 Total energy for state 19: -0.09291046 au : 1.0000 S( 1) --> V( 6) amplitude = 0.7226 alpha S( 2) --> V( 4) amplitude = -0.6913 alpha Excited state 20: excitation energy (eV) = 24.6786 Total energy for state 20: -0.09291046 au : 1.0000 S( 1) --> V( 7) amplitude = 0.7226 alpha S( 2) --> V( 5) amplitude = -0.6913 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.73s System time 0.00s Wall time 1.00s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5038 -0.4961 -- Virtual -- 0.2194 0.2644 0.4586 0.4757 0.4757 0.4810 0.4810 0.5236 1.1251 1.1296 1.7876 1.8212 1.8212 1.8300 1.8300 1.8891 2.0682 2.0682 2.0682 2.0682 2.0682 2.0682 2.0682 2.0682 2.0695 2.0723 3.0560 3.0610 4.3920 4.4264 4.4264 4.4354 4.4354 4.4960 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0552 6.0552 8.1210 8.1210 8.1210 8.1210 8.1210 8.1210 8.1210 8.1210 8.1217 8.1225 9.6378 9.6396 9.6820 9.6981 9.6981 9.7025 9.7025 9.7356 22.3833 22.4747 -------------------------------------------------------------- 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 -2.6861 XY 0.0000 YY -2.6861 XZ 0.0000 YZ -0.0000 ZZ -2.7002 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 -3.3549 XXXY 0.0000 XXYY -1.1183 XYYY 0.0000 YYYY -3.3549 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -10.5698 XYZZ 0.0000 YYZZ -10.5698 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -60.1249 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:46:002021FriJan2216:46:002021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.75\\HF=-0.999832968\\@ Total job time: 3.03s(wall), 2.49s(cpu) Fri Jan 22 16:46:00 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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