Running Job 1 of 1 h2_1.30.inp qchem h2_1.30.inp_39619.0 /mnt/beegfs/tmpdir/qchem39619/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.30.inp_39619.0 /mnt/beegfs/tmpdir/qchem39619/ 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 16:32:52 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem39619// 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 1.30 $end $rem JOBTYPE = sp METHOD = BHHLYP 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 -0.6500000000 2 H 0.0000000000 0.0000000000 0.6500000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.40705939 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) 1.300000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 5.70E-04 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000009 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: 0.5000 Hartree-Fock + 0.5000 B88 Correlation: 1.0000 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 0.3184850856 9.34e-04 2 -0.8712931160 1.20e-02 3 -0.8741120612 1.16e-02 4 -0.8890755874 9.52e-03 5 -0.9283781308 2.75e-03 6 -0.9369821200 4.43e-05 7 -0.9369902805 1.37e-05 8 -0.9369908985 1.46e-06 9 -0.9369909029 1.57e-07 10 -0.9369909030 4.61e-09 11 -0.9369909030 3.00e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.64s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9369909030 Total energy in the final basis set = -0.9369909030 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 0.059761 0.004242 2 0 20 0.002352 0.000351 3 8 12 0.000055 0.000010 4 20 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 0.3831 Total energy for state 1: -0.92291393 au : 0.0419 S( 2) --> S( 1) amplitude = 0.9782 alpha S( 2) --> V( 1) amplitude = 0.1609 alpha Excited state 2: excitation energy (eV) = 5.0923 Total energy for state 2: -0.74985054 au : 1.9050 S( 1) --> S( 1) amplitude = 0.5708 alpha S( 2) --> S( 2) amplitude = 0.7685 alpha S( 2) --> V( 2) amplitude = 0.2525 alpha Excited state 3: excitation energy (eV) = 8.0623 Total energy for state 3: -0.64070810 au : 0.2555 S( 1) --> S( 1) amplitude = 0.7690 alpha S( 1) --> V( 1) amplitude = 0.1623 alpha S( 2) --> S( 2) amplitude = -0.6141 alpha Excited state 4: excitation energy (eV) = 10.3856 Total energy for state 4: -0.55532795 au : 0.9598 S( 2) --> S( 1) amplitude = -0.1755 alpha S( 2) --> V( 1) amplitude = 0.9762 alpha Excited state 5: excitation energy (eV) = 13.6164 Total energy for state 5: -0.43659688 au : 0.1509 S( 1) --> S( 2) amplitude = 0.9569 alpha S( 1) --> V( 2) amplitude = 0.2179 alpha Excited state 6: excitation energy (eV) = 13.6882 Total energy for state 6: -0.43395887 au : 0.8865 S( 1) --> S( 1) amplitude = -0.2300 alpha S( 1) --> V( 1) amplitude = 0.1751 alpha S( 2) --> S( 2) amplitude = -0.1724 alpha S( 2) --> V( 2) amplitude = 0.9382 alpha Excited state 7: excitation energy (eV) = 14.4207 Total energy for state 7: -0.40703948 au : 1.0000 S( 2) --> V( 4) amplitude = 0.9967 alpha Excited state 8: excitation energy (eV) = 14.4207 Total energy for state 8: -0.40703948 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9967 alpha Excited state 9: excitation energy (eV) = 17.7979 Total energy for state 9: -0.28293104 au : 0.9699 S( 1) --> S( 1) amplitude = -0.1695 alpha S( 1) --> V( 1) amplitude = 0.9572 alpha S( 2) --> V( 2) amplitude = -0.2162 alpha Excited state 10: excitation energy (eV) = 20.1596 Total energy for state 10: -0.19613971 au : 0.9998 S( 1) --> S( 2) amplitude = 0.2100 alpha S( 1) --> V( 2) amplitude = -0.3361 alpha S( 2) --> V( 5) amplitude = 0.9157 alpha Excited state 11: excitation energy (eV) = 20.2246 Total energy for state 11: -0.19375196 au : 1.0000 S( 1) --> V( 4) amplitude = 0.6568 alpha S( 2) --> V( 7) amplitude = 0.7528 alpha Excited state 12: excitation energy (eV) = 20.2246 Total energy for state 12: -0.19375196 au : 1.0000 S( 1) --> V( 3) amplitude = 0.6568 alpha S( 2) --> V( 6) amplitude = 0.7528 alpha Excited state 13: excitation energy (eV) = 21.1875 Total energy for state 13: -0.15836280 au : 0.8624 S( 1) --> S( 2) amplitude = -0.1690 alpha S( 1) --> V( 2) amplitude = 0.9004 alpha S( 2) --> V( 5) amplitude = 0.3703 alpha Excited state 14: excitation energy (eV) = 22.3471 Total energy for state 14: -0.11574859 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7529 alpha S( 2) --> V( 7) amplitude = -0.6575 alpha Excited state 15: excitation energy (eV) = 22.3471 Total energy for state 15: -0.11574859 au : 1.0000 S( 1) --> V( 3) amplitude = 0.7529 alpha S( 2) --> V( 6) amplitude = -0.6575 alpha Excited state 16: excitation energy (eV) = 27.2315 Total energy for state 16: 0.06374709 au : 0.9912 S( 1) --> V( 5) amplitude = 0.9155 alpha S( 2) --> V( 8) amplitude = -0.3918 alpha Excited state 17: excitation energy (eV) = 28.5310 Total energy for state 17: 0.11150324 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9962 alpha Excited state 18: excitation energy (eV) = 28.5310 Total energy for state 18: 0.11150324 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9962 alpha Excited state 19: excitation energy (eV) = 30.0550 Total energy for state 19: 0.16750980 au : 1.0003 S( 1) --> V( 5) amplitude = 0.3909 alpha S( 2) --> V( 8) amplitude = 0.9159 alpha Excited state 20: excitation energy (eV) = 33.3859 Total energy for state 20: 0.28991831 au : 0.9941 S( 2) --> V( 9) amplitude = 0.9832 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.05s System time 0.00s Wall time 1.87s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5281 -0.2525 -- Virtual -- 0.1624 0.2294 0.3136 0.3136 0.5046 0.5550 0.5550 0.8617 0.9953 1.0811 1.5470 1.5470 1.5634 1.7561 1.7561 1.8231 1.8231 1.8995 1.8995 2.1155 2.1155 2.2032 2.6017 2.7236 2.7236 2.8687 2.9196 3.8044 4.2143 4.2209 4.2209 4.3465 4.3465 4.8512 5.4511 5.4511 5.4849 5.4849 5.7575 5.7575 5.9292 5.9292 6.2020 6.4219 6.4219 7.6155 7.6155 7.8185 7.8186 7.9772 7.9772 8.0535 8.0535 8.3314 8.3314 8.3958 8.8235 9.0456 9.3888 9.3888 9.4027 9.4218 9.5236 9.5236 9.7173 10.6988 22.3894 23.9696 -------------------------------------------------------------- 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 -2.5977 XY -0.0000 YY -2.5977 XZ 0.0000 YZ -0.0000 ZZ -4.3758 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 -3.2643 XXXY -0.0000 XXYY -1.0881 XYYY -0.0000 YYYY -3.2643 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -3.1782 XYZZ -0.0000 YYZZ -3.1782 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -16.7864 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:32:552021FriJan2216:32:552021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.3\\\@ Total job time: 3.85s(wall), 2.79s(cpu) Fri Jan 22 16:32:55 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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