Running Job 1 of 1 h2_0.70.inp qchem h2_0.70.inp_41070.0 /mnt/beegfs/tmpdir/qchem41070/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.70.inp_41070.0 /mnt/beegfs/tmpdir/qchem41070/ 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 16:14:19 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem41070// 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 0.70 $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 -0.3500000000 2 H 0.0000000000 0.0000000000 0.3500000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.75596744 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) 0.700000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 2.27E-05 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000003 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 0.6312518058 1.04e-03 2 -0.6514930615 9.66e-03 3 -0.6519406701 9.63e-03 4 -0.6578155527 9.18e-03 5 -0.6596755619 9.02e-03 6 -0.6579948198 9.15e-03 7 -0.6812209149 7.33e-03 8 -0.6854184056 7.00e-03 9 -0.7195705786 4.40e-03 10 -0.7552439616 1.73e-03 11 -0.7672338983 7.93e-05 12 -0.7672673408 8.10e-06 13 -0.7672680795 1.95e-06 14 -0.7672681199 1.78e-07 15 -0.7672681201 2.24e-08 16 -0.7672681201 2.01e-09 17 -0.7672681201 1.71e-11 Convergence criterion met --------------------------------------- SCF time: CPU 2.33s wall 3.00s = 2.000000000 SCF energy in the final basis set = -0.7672681201 Total energy in the final basis set = -0.7672681201 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 0.022647 0.002253 2 0 20 0.001703 0.001411 3 19 1 0.000012 0.000010 4 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) = -3.7240 Total energy for state 1: -0.90412334 au : 0.0558 S( 2) --> S( 1) amplitude = 0.9993 alpha Excited state 2: excitation energy (eV) = 5.6000 Total energy for state 2: -0.56147283 au : 1.0814 S( 2) --> S( 2) amplitude = 0.9978 alpha Excited state 3: excitation energy (eV) = 7.0555 Total energy for state 3: -0.50798504 au : 0.9577 S( 2) --> V( 1) amplitude = 0.9993 alpha Excited state 4: excitation energy (eV) = 11.1155 Total energy for state 4: -0.35878085 au : 0.9952 S( 1) --> S( 1) amplitude = 0.9893 alpha Excited state 5: excitation energy (eV) = 12.3975 Total energy for state 5: -0.31166906 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9999 alpha Excited state 6: excitation energy (eV) = 12.3975 Total energy for state 6: -0.31166906 au : 1.0000 S( 2) --> V( 2) amplitude = 0.9999 alpha Excited state 7: excitation energy (eV) = 14.7746 Total energy for state 7: -0.22431312 au : 0.9260 S( 2) --> V( 4) amplitude = 0.9929 alpha Excited state 8: excitation energy (eV) = 21.1545 Total energy for state 8: 0.01014574 au : 1.0000 S( 2) --> V( 6) amplitude = 0.9993 alpha Excited state 9: excitation energy (eV) = 21.1545 Total energy for state 9: 0.01014574 au : 1.0000 S( 2) --> V( 5) amplitude = 0.9993 alpha Excited state 10: excitation energy (eV) = 21.2108 Total energy for state 10: 0.01221317 au : 0.8768 S( 1) --> S( 2) amplitude = -0.3634 alpha S( 2) --> V( 7) amplitude = 0.9303 alpha Excited state 11: excitation energy (eV) = 21.8674 Total energy for state 11: 0.03634481 au : 0.2368 S( 1) --> S( 2) amplitude = 0.9282 alpha S( 2) --> V( 7) amplitude = 0.3660 alpha Excited state 12: excitation energy (eV) = 22.9840 Total energy for state 12: 0.07737848 au : 0.9999 S( 1) --> V( 1) amplitude = 0.9956 alpha Excited state 13: excitation energy (eV) = 27.8738 Total energy for state 13: 0.25707542 au : 0.9883 S( 2) --> V( 8) amplitude = 0.9996 alpha Excited state 14: excitation energy (eV) = 28.0795 Total energy for state 14: 0.26463568 au : 1.0000 S( 1) --> V( 3) amplitude = 0.9990 alpha Excited state 15: excitation energy (eV) = 28.0795 Total energy for state 15: 0.26463568 au : 1.0000 S( 1) --> V( 2) amplitude = 0.9990 alpha Excited state 16: excitation energy (eV) = 29.8129 Total energy for state 16: 0.32833730 au : 1.0001 S( 2) --> V( 9) amplitude = 0.9995 alpha Excited state 17: excitation energy (eV) = 30.5042 Total energy for state 17: 0.35374181 au : 0.8914 S( 1) --> V( 4) amplitude = 0.9954 alpha Excited state 18: excitation energy (eV) = 36.9597 Total energy for state 18: 0.59097494 au : 0.9985 S( 1) --> V( 7) amplitude = 0.2533 alpha S( 2) --> V( 10) amplitude = 0.9660 alpha Excited state 19: excitation energy (eV) = 37.1792 Total energy for state 19: 0.59904346 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9998 alpha Excited state 20: excitation energy (eV) = 37.1792 Total energy for state 20: 0.59904346 au : 1.0000 S( 1) --> V( 5) amplitude = 0.9998 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.86s System time 0.00s Wall time 1.06s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.6980 -0.0993 -- Virtual -- 0.0635 0.2261 0.2261 0.2453 0.5292 0.5514 0.5514 0.7792 0.8851 1.0313 1.3470 1.3470 1.5832 1.5832 1.7234 1.8686 1.8686 2.1973 2.1973 2.2246 2.2246 2.3201 2.4932 2.8518 2.9922 2.9922 3.0893 3.7873 3.7873 4.1053 4.5600 4.5600 4.6917 5.1965 5.1965 5.7943 5.7944 6.3247 6.3247 6.8295 6.8295 6.8995 7.0503 7.0504 7.2304 7.2514 7.2514 7.3831 7.3834 7.8239 7.8239 8.1466 8.8432 8.8676 8.8678 9.1608 9.2131 9.2131 9.3028 9.3028 9.4485 12.1311 12.5658 12.5658 12.7673 16.1658 25.6208 26.0520 -------------------------------------------------------------- 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 -3.1364 XY 0.0000 YY -3.1364 XZ 0.0000 YZ -0.0000 ZZ -7.6014 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 -5.2540 XXXY 0.0000 XXYY -1.7513 XYYY 0.0000 YYYY -5.2540 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -5.1674 XYZZ 0.0000 YYZZ -5.1674 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -26.5699 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:14:232021FriJan2216:14:232021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.7\\\@ Total job time: 3.74s(wall), 3.30s(cpu) Fri Jan 22 16:14:23 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************