Running Job 1 of 1 h2_3,60.inp qchem h2_3,60.inp_29884.0 /mnt/beegfs/tmpdir/qchem29884/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,60.inp_29884.0 /mnt/beegfs/tmpdir/qchem29884/ 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 Thu Dec 17 15:33:48 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem29884// 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 3.60 $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 = 16 RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 H 0.0000000000 0.0000000000 -1.8000000000 2 H 0.0000000000 0.0000000000 1.8000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.14699367 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) 3.600000 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 ----------------------------------------------------------------------- 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 0.0753030902 6.85e-04 2 -0.9880053976 2.45e-03 3 -0.9871153536 2.54e-03 4 -1.0038009615 3.94e-04 5 -1.0044207475 2.48e-05 6 -1.0044233299 1.65e-07 7 -1.0044233300 5.86e-08 8 -1.0044233300 7.88e-10 Convergence criterion met --------------------------------------- SCF time: CPU 0.94s wall 2.00s = 2.000000000 SCF energy in the final basis set = -1.0044233300 Total energy in the final basis set = -1.0044233300 Q-Chem warning in module 0, line 198: OriOrb: Failure to resolve orbital degeneracies. 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 16 0.018468 0.001963 2 0 16 0.000727 0.000164 3 12 4 0.000008 0.000002 4 16 0 0.000001 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.3111 Total energy for state 1: -0.73574374 au : 0.1228 S( 1) --> S( 2) amplitude = -0.4944 alpha S( 2) --> S( 1) amplitude = 0.8624 alpha Excited state 2: excitation energy (eV) = 7.4064 Total energy for state 2: -0.73224197 au : 1.8510 S( 1) --> S( 1) amplitude = 0.7978 alpha S( 2) --> S( 2) amplitude = -0.5922 alpha Excited state 3: excitation energy (eV) = 9.2347 Total energy for state 3: -0.66505306 au : 0.2331 S( 1) --> S( 1) amplitude = 0.5990 alpha S( 2) --> S( 2) amplitude = 0.7997 alpha Excited state 4: excitation energy (eV) = 9.3381 Total energy for state 4: -0.66125376 au : 0.1800 S( 1) --> S( 2) amplitude = 0.8633 alpha S( 2) --> S( 1) amplitude = 0.5017 alpha Excited state 5: excitation energy (eV) = 15.9345 Total energy for state 5: -0.41884132 au : 0.8846 S( 1) --> V( 2) amplitude = -0.4995 alpha S( 2) --> V( 1) amplitude = 0.8564 alpha Excited state 6: excitation energy (eV) = 16.0211 Total energy for state 6: -0.41566030 au : 1.0924 S( 1) --> V( 1) amplitude = 0.7729 alpha S( 2) --> V( 2) amplitude = -0.6209 alpha Excited state 7: excitation energy (eV) = 17.4883 Total energy for state 7: -0.36173930 au : 0.8343 S( 1) --> V( 1) amplitude = 0.6255 alpha S( 2) --> V( 2) amplitude = 0.7752 alpha Excited state 8: excitation energy (eV) = 17.5742 Total energy for state 8: -0.35858457 au : 0.8428 S( 1) --> V( 2) amplitude = 0.8575 alpha S( 2) --> V( 1) amplitude = 0.5044 alpha Excited state 9: excitation energy (eV) = 20.8890 Total energy for state 9: -0.23676550 au : 0.9949 S( 1) --> V( 8) amplitude = -0.2265 alpha S( 2) --> V( 3) amplitude = 0.9688 alpha Excited state 10: excitation energy (eV) = 21.0941 Total energy for state 10: -0.22923029 au : 0.9955 S( 1) --> V( 3) amplitude = 0.9598 alpha S( 2) --> V( 8) amplitude = -0.2654 alpha Excited state 11: excitation energy (eV) = 21.1249 Total energy for state 11: -0.22809885 au : 1.0000 S( 1) --> V( 6) amplitude = 0.5966 alpha S( 2) --> V( 4) amplitude = 0.8024 alpha Excited state 12: excitation energy (eV) = 21.1249 Total energy for state 12: -0.22809885 au : 1.0000 S( 1) --> V( 7) amplitude = 0.5966 alpha S( 2) --> V( 5) amplitude = 0.8024 alpha Excited state 13: excitation energy (eV) = 21.1599 Total energy for state 13: -0.22681292 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7048 alpha S( 2) --> V( 6) amplitude = 0.7092 alpha Excited state 14: excitation energy (eV) = 21.1599 Total energy for state 14: -0.22681292 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7048 alpha S( 2) --> V( 7) amplitude = 0.7092 alpha Excited state 15: excitation energy (eV) = 22.7517 Total energy for state 15: -0.16831281 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7093 alpha S( 2) --> V( 6) amplitude = -0.7049 alpha Excited state 16: excitation energy (eV) = 22.7517 Total energy for state 16: -0.16831281 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7093 alpha S( 2) --> V( 7) amplitude = -0.7049 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.62s System time 0.00s Wall time 1.81s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3263 -0.3176 -- Virtual -- 0.1458 0.1838 0.3264 0.3471 0.3471 0.3545 0.3545 0.4078 0.9618 0.9683 1.5713 1.6162 1.6162 1.6295 1.6295 1.7052 1.8456 1.8456 1.8458 1.8458 1.8460 1.8460 1.8462 1.8462 1.8467 1.8535 2.7762 2.7899 4.1065 4.1519 4.1519 4.1660 4.1660 4.2474 5.7447 5.7447 5.7451 5.7451 5.7451 5.7451 5.7452 5.7452 5.7452 5.7452 5.7453 5.7453 5.7453 5.7453 7.7385 7.7385 7.7388 7.7389 7.7389 7.7389 7.7389 7.7390 7.7390 7.7405 9.1390 9.1468 9.2791 9.3017 9.3017 9.3088 9.3088 9.3505 21.9566 22.1341 -------------------------------------------------------------- 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 -2.8047 XY -0.0000 YY -2.8047 XZ 0.0000 YZ 0.0000 ZZ -2.8270 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 -3.7443 XXXY -0.0000 XXYY -1.2481 XYYY -0.0000 YYYY -3.7443 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -10.3476 XYZZ -0.0000 YYZZ -10.3476 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -58.4537 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:33:542020ThuDec1715:33:542020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.6\\\@ Total job time: 5.86s(wall), 1.67s(cpu) Thu Dec 17 15:33:54 2020 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************