Running Job 1 of 1 h2_2.10.inp qchem h2_2.10.inp_46206.0 /mnt/beegfs/tmpdir/qchem46206/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.10.inp_46206.0 /mnt/beegfs/tmpdir/qchem46206/ 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 16:15:52 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem46206// 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 2.10 $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 -1.0500000000 2 H 0.0000000000 0.0000000000 1.0500000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.25198915 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) 2.100000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.58E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000024 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 0.1712017214 7.89e-04 2 -0.9722024808 2.66e-03 3 -0.9716621431 2.70e-03 4 -0.9936802689 7.25e-04 5 -0.9961595391 3.70e-05 6 -0.9961667860 3.64e-07 7 -0.9961667868 1.00e-07 8 -0.9961667869 6.08e-09 9 -0.9961667869 2.73e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.34s wall 1.00s = 2.000000000 SCF energy in the final basis set = -0.9961667869 Total energy in the final basis set = -0.9961667869 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 0.021516 0.001794 2 0 20 0.000321 0.000051 3 20 0 0.000003 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 5.9531 Total energy for state 1: -0.77739383 au : 0.1038 S( 2) --> S( 1) amplitude = 0.9862 alpha Excited state 2: excitation energy (eV) = 7.6322 Total energy for state 2: -0.71568677 au : 1.8722 S( 1) --> S( 1) amplitude = 0.7750 alpha S( 2) --> S( 2) amplitude = -0.6202 alpha Excited state 3: excitation energy (eV) = 9.0577 Total energy for state 3: -0.66330280 au : 0.1966 S( 1) --> S( 1) amplitude = 0.6257 alpha S( 2) --> S( 2) amplitude = 0.7789 alpha Excited state 4: excitation energy (eV) = 10.8064 Total energy for state 4: -0.59903838 au : 0.1845 S( 1) --> S( 2) amplitude = 0.9829 alpha Excited state 5: excitation energy (eV) = 14.8902 Total energy for state 5: -0.44896183 au : 0.9121 S( 1) --> V( 2) amplitude = 0.1675 alpha S( 2) --> V( 1) amplitude = 0.9799 alpha Excited state 6: excitation energy (eV) = 15.7466 Total energy for state 6: -0.41749047 au : 1.0500 S( 1) --> V( 1) amplitude = 0.3802 alpha S( 2) --> V( 2) amplitude = 0.9165 alpha Excited state 7: excitation energy (eV) = 17.3738 Total energy for state 7: -0.35769101 au : 0.8937 S( 1) --> V( 1) amplitude = 0.9214 alpha S( 2) --> V( 2) amplitude = -0.3853 alpha Excited state 8: excitation energy (eV) = 18.2747 Total energy for state 8: -0.32458571 au : 0.8343 S( 1) --> V( 2) amplitude = 0.9779 alpha S( 2) --> V( 1) amplitude = -0.1757 alpha Excited state 9: excitation energy (eV) = 18.9352 Total energy for state 9: -0.30030928 au : 1.0000 S( 2) --> V( 4) amplitude = 0.9953 alpha Excited state 10: excitation energy (eV) = 18.9352 Total energy for state 10: -0.30030928 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9953 alpha Excited state 11: excitation energy (eV) = 20.3297 Total energy for state 11: -0.24906576 au : 0.9875 S( 2) --> V( 5) amplitude = 0.9950 alpha Excited state 12: excitation energy (eV) = 20.9327 Total energy for state 12: -0.22690472 au : 1.0000 S( 1) --> V( 4) amplitude = 0.9481 alpha S( 2) --> V( 7) amplitude = -0.3176 alpha Excited state 13: excitation energy (eV) = 20.9327 Total energy for state 13: -0.22690472 au : 1.0000 S( 1) --> V( 3) amplitude = 0.9481 alpha S( 2) --> V( 6) amplitude = 0.3176 alpha Excited state 14: excitation energy (eV) = 22.4620 Total energy for state 14: -0.17070279 au : 0.9926 S( 1) --> V( 5) amplitude = 0.9957 alpha Excited state 15: excitation energy (eV) = 22.8271 Total energy for state 15: -0.15728504 au : 1.0000 S( 1) --> V( 4) amplitude = 0.3177 alpha S( 2) --> V( 7) amplitude = 0.9481 alpha Excited state 16: excitation energy (eV) = 22.8271 Total energy for state 16: -0.15728504 au : 1.0000 S( 1) --> V( 3) amplitude = -0.3177 alpha S( 2) --> V( 6) amplitude = 0.9481 alpha Excited state 17: excitation energy (eV) = 24.8738 Total energy for state 17: -0.08207054 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9952 alpha Excited state 18: excitation energy (eV) = 24.8738 Total energy for state 18: -0.08207054 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9952 alpha Excited state 19: excitation energy (eV) = 29.1401 Total energy for state 19: 0.07471064 au : 1.0002 S( 2) --> V( 8) amplitude = 0.9963 alpha Excited state 20: excitation energy (eV) = 31.3261 Total energy for state 20: 0.15504726 au : 0.9997 S( 1) --> V( 8) amplitude = 0.9979 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.82s System time 0.00s Wall time 1.45s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3609 -0.2804 -- Virtual -- 0.1634 0.1798 0.2948 0.2948 0.3183 0.4192 0.4192 0.6522 0.9393 1.0103 1.5059 1.5954 1.5954 1.6443 1.6443 1.7350 1.7350 1.7440 1.8246 1.8247 1.8642 1.8643 1.8664 2.0449 2.0449 2.5647 2.7878 2.8197 4.0264 4.1325 4.1325 4.2102 4.2102 4.4930 5.7156 5.7158 5.7158 5.7389 5.7391 5.7442 5.7442 5.7447 5.7447 5.7485 5.7487 5.7836 5.7836 5.8980 7.6563 7.6563 7.6839 7.7252 7.7254 7.7532 7.7534 7.8780 7.8780 8.3346 9.1189 9.1769 9.2860 9.2860 9.2987 9.3373 9.3373 9.5443 21.8158 22.6463 -------------------------------------------------------------- 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 -2.7303 XY -0.0000 YY -2.7303 XZ 0.0000 YZ 0.0000 ZZ -3.2852 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 -3.5515 XXXY -0.0000 XXYY -1.1838 XYYY -0.0000 YYYY -3.5515 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -4.5177 XYZZ -0.0000 YYZZ -4.5177 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -24.3352 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:15:562021FriJan2216:15:562021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.1\\\@ Total job time: 3.15s(wall), 2.27s(cpu) Fri Jan 22 16:15:56 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************