Running Job 1 of 1 h2_3.55.inp qchem h2_3.55.inp_1059.0 /mnt/beegfs/tmpdir/qchem1059/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.55.inp_1059.0 /mnt/beegfs/tmpdir/qchem1059/ 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 16:45:42 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem1059// 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 3.55 $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 -1.7750000000 2 H 0.0000000000 0.0000000000 1.7750000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.14906400 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) 3.550000 A cutoff of 1.0D-12 yielded 190 shell pairs There are 2245 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 = -0.0000000007 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 0.0925614617 7.56e-04 2 24.7709893322 2.03e-01 3 24.7107565828 2.03e-01 4 24.7149045949 2.03e-01 5 24.7045026458 2.03e-01 6 24.7032090167 2.03e-01 7 24.7087819191 2.03e-01 8 24.7031387814 2.03e-01 9 24.7109064457 2.03e-01 10 24.7847319773 2.03e-01 11 24.8686943855 2.03e-01 12 24.9360997955 2.03e-01 13 24.9751602874 2.03e-01 14 25.0011032331 2.03e-01 15 25.0353719488 2.03e-01 16 25.0326476940 2.03e-01 17 -0.9800057522 2.45e-03 18 -0.9992526373 3.51e-04 19 -0.9997706283 4.98e-05 20 -0.9997802234 4.65e-06 21 -0.9997803826 3.69e-07 22 -0.9997803836 1.76e-08 23 -0.9997803836 2.07e-09 24 -0.9997803836 1.39e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.71s wall 1.00s = 2.000000000 SCF energy in the final basis set = -0.9997803836 Total energy in the final basis set = -0.9997803836 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 0.088795 0.008242 2 0 20 0.005912 0.000599 3 2 18 0.000209 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) = -0.0074 Total energy for state 1: -1.00005114 au : 0.0000 S( 1) --> S( 2) amplitude = 0.6139 alpha S( 1) --> V( 2) amplitude = 0.2890 alpha S( 2) --> S( 1) amplitude = 0.6418 alpha S( 2) --> V( 1) amplitude = -0.3343 alpha Excited state 2: excitation energy (eV) = -0.0000 Total energy for state 2: -0.99978038 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6213 alpha S( 1) --> V( 1) amplitude = -0.3260 alpha S( 2) --> S( 2) amplitude = 0.6354 alpha S( 2) --> V( 2) amplitude = 0.2964 alpha Excited state 3: excitation energy (eV) = 10.5885 Total energy for state 3: -0.61065934 au : 0.3154 S( 1) --> S( 2) amplitude = -0.5914 alpha S( 1) --> V( 2) amplitude = -0.1584 alpha S( 2) --> S( 1) amplitude = 0.7545 alpha S( 2) --> V( 1) amplitude = 0.2118 alpha Excited state 4: excitation energy (eV) = 10.6014 Total energy for state 4: -0.61018475 au : 0.2938 S( 1) --> S( 1) amplitude = 0.7670 alpha S( 1) --> V( 1) amplitude = 0.1753 alpha S( 2) --> S( 2) amplitude = -0.5924 alpha Excited state 5: excitation energy (eV) = 12.9322 Total energy for state 5: -0.52453000 au : 0.9401 S( 1) --> V( 1) amplitude = 0.5994 alpha S( 2) --> S( 2) amplitude = 0.4823 alpha S( 2) --> V( 2) amplitude = -0.5861 alpha Excited state 6: excitation energy (eV) = 12.9724 Total energy for state 6: -0.52305236 au : 0.9108 S( 1) --> S( 2) amplitude = 0.5120 alpha S( 1) --> V( 2) amplitude = -0.5431 alpha S( 2) --> V( 1) amplitude = 0.6206 alpha Excited state 7: excitation energy (eV) = 16.0258 Total energy for state 7: -0.41084254 au : 0.9255 S( 1) --> V( 2) amplitude = 0.3424 alpha S( 1) --> V( 8) amplitude = 0.5065 alpha S( 2) --> V( 1) amplitude = 0.3644 alpha S( 2) --> V( 3) amplitude = 0.6892 alpha Excited state 8: excitation energy (eV) = 16.1159 Total energy for state 8: -0.40753343 au : 0.9184 S( 1) --> V( 1) amplitude = 0.3880 alpha S( 1) --> V( 3) amplitude = 0.6632 alpha S( 2) --> V( 2) amplitude = 0.3318 alpha S( 2) --> V( 8) amplitude = 0.5281 alpha Excited state 9: excitation energy (eV) = 16.2989 Total energy for state 9: -0.40080604 au : 1.0000 S( 1) --> V( 6) amplitude = 0.6794 alpha S( 2) --> V( 4) amplitude = 0.7285 alpha Excited state 10: excitation energy (eV) = 16.2989 Total energy for state 10: -0.40080604 au : 1.0000 S( 1) --> V( 7) amplitude = 0.6794 alpha S( 2) --> V( 5) amplitude = 0.7285 alpha Excited state 11: excitation energy (eV) = 16.3078 Total energy for state 11: -0.40047823 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7010 alpha S( 2) --> V( 6) amplitude = 0.7078 alpha Excited state 12: excitation energy (eV) = 16.3078 Total energy for state 12: -0.40047823 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7010 alpha S( 2) --> V( 7) amplitude = 0.7078 alpha Excited state 13: excitation energy (eV) = 19.9776 Total energy for state 13: -0.26561633 au : 0.8655 S( 1) --> V( 1) amplitude = 0.5669 alpha S( 1) --> V( 3) amplitude = -0.4247 alpha S( 2) --> V( 2) amplitude = 0.6475 alpha S( 2) --> V( 8) amplitude = -0.2744 alpha Excited state 14: excitation energy (eV) = 20.0035 Total energy for state 14: -0.26466639 au : 0.8668 S( 1) --> V( 2) amplitude = 0.6771 alpha S( 1) --> V( 8) amplitude = -0.2495 alpha S( 2) --> V( 1) amplitude = 0.5410 alpha S( 2) --> V( 3) amplitude = -0.4275 alpha Excited state 15: excitation energy (eV) = 24.4740 Total energy for state 15: -0.10037850 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7106 alpha S( 2) --> V( 6) amplitude = -0.7035 alpha Excited state 16: excitation energy (eV) = 24.4740 Total energy for state 16: -0.10037850 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7106 alpha S( 2) --> V( 7) amplitude = -0.7035 alpha Excited state 17: excitation energy (eV) = 24.4847 Total energy for state 17: -0.09998321 au : 1.0000 S( 1) --> V( 6) amplitude = 0.7310 alpha S( 2) --> V( 4) amplitude = -0.6824 alpha Excited state 18: excitation energy (eV) = 24.4847 Total energy for state 18: -0.09998321 au : 1.0000 S( 1) --> V( 7) amplitude = 0.7310 alpha S( 2) --> V( 5) amplitude = -0.6824 alpha Excited state 19: excitation energy (eV) = 24.5958 Total energy for state 19: -0.09590001 au : 0.9951 S( 1) --> V( 3) amplitude = -0.5866 alpha S( 2) --> V( 8) amplitude = 0.7933 alpha Excited state 20: excitation energy (eV) = 24.6870 Total energy for state 20: -0.09255043 au : 0.9945 S( 1) --> V( 8) amplitude = 0.8149 alpha S( 2) --> V( 3) amplitude = -0.5553 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.77s System time 0.00s Wall time 1.13s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5053 -0.4946 -- Virtual -- 0.2233 0.2630 0.4452 0.4735 0.4735 0.4832 0.4832 0.5459 1.1267 1.1301 1.7683 1.8178 1.8178 1.8335 1.8335 1.9168 2.0681 2.0681 2.0682 2.0682 2.0682 2.0682 2.0684 2.0684 2.0699 2.0785 3.0489 3.0682 4.3767 4.4230 4.4230 4.4390 4.4390 4.5269 6.0552 6.0552 6.0552 6.0552 6.0552 6.0552 6.0552 6.0552 6.0552 6.0552 6.0552 6.0552 6.0552 6.0553 8.1210 8.1210 8.1211 8.1211 8.1211 8.1211 8.1211 8.1211 8.1218 8.1240 9.6359 9.6457 9.6737 9.6965 9.6965 9.7044 9.7044 9.7487 22.3236 22.5434 -------------------------------------------------------------- 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 -2.6851 XY -0.0000 YY -2.6851 XZ -0.0000 YZ -0.0000 ZZ -2.7091 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 -3.3523 XXXY -0.0000 XXYY -1.1174 XYYY -0.0000 YYYY -3.3523 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -9.5912 XYZZ -0.0000 YYZZ -9.5912 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -54.2861 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:45:462021FriJan2216:45:462021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.55\\HF=-0.999780384\\@ Total job time: 3.47s(wall), 2.60s(cpu) Fri Jan 22 16:45:46 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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