Running Job 1 of 1 h2_2.30.inp qchem h2_2.30.inp_46964.0 /mnt/beegfs/tmpdir/qchem46964/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.30.inp_46964.0 /mnt/beegfs/tmpdir/qchem46964/ 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 16:16:07 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem46964// 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-TDDFT $end $molecule 0 3 H 0 0 0 H 0 0 2.30 $end $rem JOBTYPE = sp METHOD = B3LYP 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 -1.1500000000 2 H 0.0000000000 0.0000000000 1.1500000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.23007705 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) 2.300000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.71E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000028 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 ----------------------------------------------------------------------- Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 Correlation: 0.1900 VWN1RPA + 0.8100 LYP Using SG-1 standard quadrature grid A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 0.1511882983 7.68e-04 2 -0.9778296783 2.60e-03 3 -0.9772415375 2.64e-03 4 -0.9975873347 6.46e-04 5 -0.9994912478 3.34e-05 6 -0.9994969158 2.89e-07 7 -0.9994969163 9.62e-08 8 -0.9994969163 5.60e-09 9 -0.9994969163 1.88e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.33s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9994969163 Total energy in the final basis set = -0.9994969163 Spin-flip DFT 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 0.021028 0.001823 2 0 20 0.000293 0.000038 3 20 0 0.000002 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 6.3534 Total energy for state 1: -0.76601483 au : 0.1082 S( 1) --> S( 2) amplitude = 0.1816 alpha S( 2) --> S( 1) amplitude = 0.9795 alpha Excited state 2: excitation energy (eV) = 7.5664 Total energy for state 2: -0.72143710 au : 1.8523 S( 1) --> S( 1) amplitude = 0.8048 alpha S( 2) --> S( 2) amplitude = 0.5819 alpha Excited state 3: excitation energy (eV) = 9.0995 Total energy for state 3: -0.66509684 au : 0.2171 S( 1) --> S( 1) amplitude = -0.5878 alpha S( 2) --> S( 2) amplitude = 0.8079 alpha Excited state 4: excitation energy (eV) = 10.3653 Total energy for state 4: -0.61857886 au : 0.1759 S( 1) --> S( 2) amplitude = 0.9770 alpha S( 2) --> S( 1) amplitude = -0.1892 alpha Excited state 5: excitation energy (eV) = 15.3558 Total energy for state 5: -0.43518076 au : 0.9100 S( 1) --> V( 2) amplitude = -0.2373 alpha S( 2) --> V( 1) amplitude = 0.9652 alpha Excited state 6: excitation energy (eV) = 15.8624 Total energy for state 6: -0.41656526 au : 1.0634 S( 1) --> V( 1) amplitude = -0.4346 alpha S( 2) --> V( 2) amplitude = 0.8922 alpha Excited state 7: excitation energy (eV) = 17.4173 Total energy for state 7: -0.35942372 au : 0.8807 S( 1) --> V( 1) amplitude = 0.8972 alpha S( 2) --> V( 2) amplitude = 0.4395 alpha Excited state 8: excitation energy (eV) = 17.9581 Total energy for state 8: -0.33954889 au : 0.8416 S( 1) --> V( 2) amplitude = 0.9645 alpha S( 2) --> V( 1) amplitude = 0.2453 alpha Excited state 9: excitation energy (eV) = 19.4654 Total energy for state 9: -0.28415599 au : 1.0000 S( 2) --> V( 4) amplitude = 0.9916 alpha Excited state 10: excitation energy (eV) = 19.4654 Total energy for state 10: -0.28415599 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9916 alpha Excited state 11: excitation energy (eV) = 19.9346 Total energy for state 11: -0.26691513 au : 0.9868 S( 2) --> V( 5) amplitude = 0.9954 alpha Excited state 12: excitation energy (eV) = 20.9155 Total energy for state 12: -0.23086518 au : 1.0000 S( 1) --> V( 4) amplitude = 0.9349 alpha S( 2) --> V( 7) amplitude = -0.3547 alpha Excited state 13: excitation energy (eV) = 20.9155 Total energy for state 13: -0.23086518 au : 1.0000 S( 1) --> V( 3) amplitude = 0.9349 alpha S( 2) --> V( 6) amplitude = -0.3547 alpha Excited state 14: excitation energy (eV) = 21.5179 Total energy for state 14: -0.20872935 au : 0.9918 S( 1) --> V( 5) amplitude = 0.9956 alpha Excited state 15: excitation energy (eV) = 22.7504 Total energy for state 15: -0.16343431 au : 1.0000 S( 1) --> V( 4) amplitude = 0.3548 alpha S( 2) --> V( 7) amplitude = 0.9349 alpha Excited state 16: excitation energy (eV) = 22.7504 Total energy for state 16: -0.16343431 au : 1.0000 S( 1) --> V( 3) amplitude = 0.3548 alpha S( 2) --> V( 6) amplitude = 0.9349 alpha Excited state 17: excitation energy (eV) = 24.2336 Total energy for state 17: -0.10892952 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9916 alpha Excited state 18: excitation energy (eV) = 24.2336 Total energy for state 18: -0.10892952 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9916 alpha Excited state 19: excitation energy (eV) = 28.3944 Total energy for state 19: 0.04397876 au : 1.0001 S( 2) --> V( 8) amplitude = 0.9962 alpha Excited state 20: excitation energy (eV) = 30.0289 Total energy for state 20: 0.10404641 au : 1.0000 S( 1) --> V( 8) amplitude = 0.9977 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.87s System time 0.00s Wall time 1.18s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3510 -0.2908 -- Virtual -- 0.1668 0.1791 0.2981 0.3044 0.3044 0.4039 0.4039 0.6135 0.9230 1.0075 1.5877 1.5877 1.6422 1.6422 1.6758 1.6833 1.7677 1.7913 1.7913 1.8366 1.8367 1.8537 1.8537 1.9614 1.9614 2.3837 2.8160 2.8181 4.1335 4.1462 4.1462 4.1926 4.1926 4.3888 5.7334 5.7407 5.7407 5.7440 5.7441 5.7451 5.7451 5.7452 5.7452 5.7456 5.7456 5.7557 5.7557 5.8068 7.6472 7.6906 7.6906 7.7335 7.7336 7.7453 7.7454 7.8106 7.8106 8.1217 9.1632 9.1640 9.2495 9.2972 9.2972 9.3262 9.3262 9.4765 21.9381 22.4620 -------------------------------------------------------------- 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 -2.7530 XY 0.0000 YY -2.7530 XZ -0.0000 YZ 0.0000 ZZ -3.1495 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 -3.6088 XXXY 0.0000 XXYY -1.2029 XYYY 0.0000 YYYY -3.6088 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -5.0782 XYZZ -0.0000 YYZZ -5.0782 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -27.5304 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:16:102021FriJan2216:16:102021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.3\\\@ Total job time: 3.15s(wall), 2.33s(cpu) Fri Jan 22 16:16:10 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************