Running Job 1 of 1 h2_2.95.inp qchem h2_2.95.inp_48887.0 /mnt/beegfs/tmpdir/qchem48887/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.95.inp_48887.0 /mnt/beegfs/tmpdir/qchem48887/ 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 Tue Feb 23 09:55:39 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem48887// 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 2.95 $end $rem JOBTYPE = sp METHOD = CAM-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 -1.4750000000 2 H 0.0000000000 0.0000000000 1.4750000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.17938211 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) 2.950000 A cutoff of 1.0D-12 yielded 201 shell pairs There are 2553 function pairs Smallest overlap matrix eigenvalue = 1.77E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000005 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: 0.1900 Hartree-Fock + 0.3500 B88 + 0.4600 muB88 + LR-HF Correlation: 0.1900 VWN5 + 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 0.1118639917 6.98e-04 2 -0.9897108029 1.89e-03 3 -0.9907981083 1.76e-03 4 -0.9968700731 3.88e-04 5 -0.9970355648 4.35e-05 6 -0.9970362894 5.96e-06 7 -0.9970363462 1.58e-07 8 -0.9970363463 1.54e-08 9 -0.9970363463 1.67e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.76s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9970363463 Total energy in the final basis set = -0.9970363463 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 20 0.027458 0.002646 2 0 20 0.000802 0.000095 3 16 4 0.000015 0.000002 4 20 0 0.000008 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 5.4117 Total energy for state 1: -0.79815840 au : 0.0839 S( 1) --> S( 2) amplitude = 0.4676 alpha S( 2) --> S( 1) amplitude = 0.8715 alpha Excited state 2: excitation energy (eV) = 5.6691 Total energy for state 2: -0.78870077 au : 1.9077 S( 1) --> S( 1) amplitude = 0.7627 alpha S( 2) --> S( 2) amplitude = 0.6269 alpha Excited state 3: excitation energy (eV) = 8.7813 Total energy for state 3: -0.67433059 au : 0.1875 S( 1) --> S( 1) amplitude = -0.6393 alpha S( 2) --> S( 2) amplitude = 0.7643 alpha Excited state 4: excitation energy (eV) = 9.0646 Total energy for state 4: -0.66391809 au : 0.1607 S( 1) --> S( 2) amplitude = 0.8681 alpha S( 2) --> S( 1) amplitude = -0.4821 alpha Excited state 5: excitation energy (eV) = 14.7265 Total energy for state 5: -0.45584743 au : 0.9276 S( 1) --> S( 2) amplitude = -0.1501 alpha S( 1) --> V( 2) amplitude = -0.5654 alpha S( 2) --> V( 1) amplitude = 0.8046 alpha Excited state 6: excitation energy (eV) = 14.7603 Total energy for state 6: -0.45460410 au : 1.0658 S( 1) --> V( 1) amplitude = -0.6198 alpha S( 2) --> V( 2) amplitude = 0.7646 alpha Excited state 7: excitation energy (eV) = 17.2780 Total energy for state 7: -0.36208145 au : 0.8570 S( 1) --> V( 2) amplitude = 0.7419 alpha S( 2) --> V( 1) amplitude = 0.5322 alpha S( 2) --> V( 3) amplitude = -0.3948 alpha Excited state 8: excitation energy (eV) = 17.2977 Total energy for state 8: -0.36135581 au : 0.8465 S( 1) --> V( 1) amplitude = 0.7606 alpha S( 1) --> V( 3) amplitude = -0.2037 alpha S( 2) --> V( 2) amplitude = 0.6110 alpha Excited state 9: excitation energy (eV) = 18.1246 Total energy for state 9: -0.33097100 au : 0.9930 S( 1) --> V( 2) amplitude = 0.3350 alpha S( 2) --> V( 1) amplitude = 0.2267 alpha S( 2) --> V( 3) amplitude = 0.9010 alpha Excited state 10: excitation energy (eV) = 18.6833 Total energy for state 10: -0.31043772 au : 1.0003 S( 1) --> V( 3) amplitude = 0.9557 alpha S( 2) --> V( 2) amplitude = 0.1569 alpha S( 2) --> V( 8) amplitude = -0.1870 alpha Excited state 11: excitation energy (eV) = 19.1072 Total energy for state 11: -0.29485850 au : 1.0000 S( 1) --> V( 6) amplitude = 0.4784 alpha S( 2) --> V( 4) amplitude = 0.8779 alpha Excited state 12: excitation energy (eV) = 19.1072 Total energy for state 12: -0.29485850 au : 1.0000 S( 1) --> V( 7) amplitude = 0.4784 alpha S( 2) --> V( 5) amplitude = 0.8779 alpha Excited state 13: excitation energy (eV) = 19.3595 Total energy for state 13: -0.28558892 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7596 alpha S( 2) --> V( 6) amplitude = 0.6501 alpha Excited state 14: excitation energy (eV) = 19.3595 Total energy for state 14: -0.28558892 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7596 alpha S( 2) --> V( 7) amplitude = 0.6501 alpha Excited state 15: excitation energy (eV) = 22.2706 Total energy for state 15: -0.17860737 au : 1.0000 S( 1) --> V( 4) amplitude = -0.6503 alpha S( 2) --> V( 6) amplitude = 0.7597 alpha Excited state 16: excitation energy (eV) = 22.2706 Total energy for state 16: -0.17860737 au : 1.0000 S( 1) --> V( 5) amplitude = -0.6503 alpha S( 2) --> V( 7) amplitude = 0.7597 alpha Excited state 17: excitation energy (eV) = 22.5299 Total energy for state 17: -0.16907669 au : 1.0000 S( 1) --> V( 6) amplitude = 0.8779 alpha S( 2) --> V( 4) amplitude = -0.4787 alpha Excited state 18: excitation energy (eV) = 22.5299 Total energy for state 18: -0.16907669 au : 1.0000 S( 1) --> V( 7) amplitude = 0.8779 alpha S( 2) --> V( 5) amplitude = -0.4787 alpha Excited state 19: excitation energy (eV) = 25.0205 Total energy for state 19: -0.07754899 au : 0.9978 S( 1) --> V( 3) amplitude = 0.1994 alpha S( 2) --> V( 8) amplitude = 0.9784 alpha Excited state 20: excitation energy (eV) = 25.6802 Total energy for state 20: -0.05330622 au : 0.9977 S( 1) --> V( 8) amplitude = 0.9846 alpha S( 2) --> V( 3) amplitude = 0.1652 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.63s System time 0.00s Wall time 1.78s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3987 -0.3725 -- Virtual -- 0.2015 0.2215 0.3319 0.3886 0.3886 0.4265 0.4265 0.5588 0.9905 1.0489 1.6396 1.6647 1.6647 1.7169 1.7169 1.7679 1.9153 1.9153 1.9177 1.9182 1.9182 1.9187 1.9205 1.9250 1.9250 2.0644 2.8226 2.8954 4.2101 4.2101 4.2460 4.2562 4.2562 4.3604 5.8235 5.8235 5.8235 5.8235 5.8236 5.8236 5.8236 5.8236 5.8236 5.8236 5.8236 5.8236 5.8249 5.8271 7.8114 7.8174 7.8174 7.8194 7.8197 7.8198 7.8202 7.8230 7.8230 7.8558 9.2079 9.2567 9.3758 9.3758 9.3975 9.3975 9.4037 9.4413 21.9478 22.3438 -------------------------------------------------------------- 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 -2.8331 XY -0.0000 YY -2.8331 XZ 0.0000 YZ 0.0000 ZZ -2.9472 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 -3.8137 XXXY -0.0000 XXYY -1.2712 XYYY -0.0000 YYYY -3.8137 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.5050 XYZZ -0.0000 YYZZ -7.5050 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -41.5207 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\TueFeb2309:55:432021TueFeb2309:55:432021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.95\\\@ Total job time: 3.85s(wall), 3.50s(cpu) Tue Feb 23 09:55:43 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************