Running Job 1 of 1 h2_0,85.inp qchem h2_0,85.inp_20431.0 /mnt/beegfs/tmpdir/qchem20431/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0,85.inp_20431.0 /mnt/beegfs/tmpdir/qchem20431/ 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 3 15:58:25 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem20431// 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 0.85 $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 = 16 RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 H 0.0000000000 0.0000000000 -0.4250000000 2 H 0.0000000000 0.0000000000 0.4250000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.62256142 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) 0.850000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 6.46E-05 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000004 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 0.5152073357 1.04e-03 2 9.5578313231 1.37e-01 3 9.5494397319 1.37e-01 4 9.5496478467 1.37e-01 5 9.5424108263 1.37e-01 6 9.5385912409 1.37e-01 7 9.5381668229 1.37e-01 8 9.5323079621 1.37e-01 9 9.5307594540 1.37e-01 10 9.5277371483 1.37e-01 11 9.6767746191 1.38e-01 12 9.5066206604 1.37e-01 13 9.4955755055 1.37e-01 14 9.4860029536 1.37e-01 15 9.4470852354 1.37e-01 16 9.4704713640 1.37e-01 17 -0.8169537290 1.78e-03 18 -0.8267450125 2.38e-04 19 -0.8276205068 8.58e-05 20 -0.8278047634 1.81e-05 21 -0.8278126107 1.17e-06 22 -0.8278126274 1.60e-07 23 -0.8278126277 9.32e-09 24 -0.8278126277 1.19e-09 25 -0.8278126277 8.64e-11 Convergence criterion met --------------------------------------- SCF time: CPU 5.84s wall 8.00s = 2.000000000 SCF energy in the final basis set = -0.8278126277 Total energy in the final basis set = -0.8278126277 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 0.049485 0.005231 2 0 16 0.001752 0.000209 3 4 12 0.000059 0.000020 4 16 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) = -4.1730 Total energy for state 1: -0.98116696 au : 0.0389 S( 2) --> S( 1) amplitude = 0.9926 alpha Excited state 2: excitation energy (eV) = 4.4113 Total energy for state 2: -0.66570117 au : 1.5062 S( 1) --> S( 1) amplitude = -0.2771 alpha S( 2) --> S( 2) amplitude = 0.9422 alpha S( 2) --> V( 4) amplitude = 0.1808 alpha Excited state 3: excitation energy (eV) = 7.0030 Total energy for state 3: -0.57045813 au : 0.9700 S( 2) --> V( 1) amplitude = 0.9925 alpha Excited state 4: excitation energy (eV) = 7.6352 Total energy for state 4: -0.54722286 au : 0.6448 S( 1) --> S( 1) amplitude = 0.9168 alpha S( 1) --> V( 1) amplitude = -0.1858 alpha S( 2) --> S( 2) amplitude = 0.3090 alpha S( 2) --> V( 4) amplitude = -0.1560 alpha Excited state 5: excitation energy (eV) = 11.5714 Total energy for state 5: -0.40257205 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9990 alpha Excited state 6: excitation energy (eV) = 11.5714 Total energy for state 6: -0.40257205 au : 1.0000 S( 2) --> V( 2) amplitude = 0.9990 alpha Excited state 7: excitation energy (eV) = 13.1123 Total energy for state 7: -0.34594569 au : 0.8589 S( 1) --> S( 1) amplitude = 0.2114 alpha S( 2) --> V( 4) amplitude = 0.9673 alpha Excited state 8: excitation energy (eV) = 18.3358 Total energy for state 8: -0.15398381 au : 0.2555 S( 1) --> S( 2) amplitude = 0.8627 alpha S( 1) --> V( 4) amplitude = 0.2243 alpha S( 2) --> V( 7) amplitude = 0.4492 alpha Excited state 9: excitation energy (eV) = 19.8187 Total energy for state 9: -0.09948741 au : 1.0000 S( 1) --> V( 3) amplitude = 0.1552 alpha S( 2) --> V( 6) amplitude = 0.9875 alpha Excited state 10: excitation energy (eV) = 19.8187 Total energy for state 10: -0.09948741 au : 1.0000 S( 1) --> V( 2) amplitude = -0.1552 alpha S( 2) --> V( 5) amplitude = 0.9875 alpha Excited state 11: excitation energy (eV) = 20.0966 Total energy for state 11: -0.08927653 au : 0.8251 S( 1) --> S( 2) amplitude = -0.4505 alpha S( 2) --> V( 7) amplitude = 0.8900 alpha Excited state 12: excitation energy (eV) = 20.7063 Total energy for state 12: -0.06687141 au : 0.9993 S( 1) --> S( 1) amplitude = 0.1885 alpha S( 1) --> V( 1) amplitude = 0.9755 alpha Excited state 13: excitation energy (eV) = 24.8431 Total energy for state 13: 0.08515384 au : 1.0000 S( 1) --> V( 3) amplitude = 0.9864 alpha S( 2) --> V( 6) amplitude = -0.1558 alpha Excited state 14: excitation energy (eV) = 24.8431 Total energy for state 14: 0.08515384 au : 1.0000 S( 1) --> V( 2) amplitude = 0.9864 alpha S( 2) --> V( 5) amplitude = 0.1558 alpha Excited state 15: excitation energy (eV) = 26.3823 Total energy for state 15: 0.14171864 au : 0.9258 S( 1) --> S( 2) amplitude = -0.2260 alpha S( 1) --> V( 4) amplitude = 0.9563 alpha Excited state 16: excitation energy (eV) = 28.1185 Total energy for state 16: 0.20552319 au : 0.9892 S( 2) --> V( 8) amplitude = 0.9895 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.61s System time 0.00s Wall time 5.60s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.6907 -0.1633 -- Virtual -- 0.1184 0.2645 0.2917 0.2917 0.5719 0.5983 0.5983 0.8840 0.9284 1.0927 1.4572 1.4572 1.6792 1.6792 1.7697 1.9343 1.9343 2.1865 2.1865 2.2766 2.2766 2.3379 2.6642 2.9701 2.9972 2.9972 3.1585 4.0080 4.0080 4.1042 4.5039 4.5039 4.6050 5.4044 5.4044 5.6143 5.6143 6.2661 6.2661 6.7896 6.7896 7.0219 7.2360 7.2360 7.4230 7.4230 7.5006 7.6528 7.6529 8.0269 8.0269 8.2331 8.2332 8.3196 8.9675 9.0937 9.2416 9.3910 9.3910 9.3972 9.3972 11.1811 11.1811 11.2157 11.2349 14.1493 23.4689 25.4111 -------------------------------------------------------------- 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 -2.8670 XY -0.0000 YY -2.8670 XZ 0.0000 YZ -0.0000 ZZ -6.3358 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 -4.2731 XXXY -0.0000 XXYY -1.4244 XYYY -0.0000 YYYY -4.2731 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -4.1395 XYZZ -0.0000 YYZZ -4.1395 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -21.3871 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec315:58:402020ThuDec315:58:402020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.85\\\@ Total job time: 14.69s(wall), 7.60s(cpu) Thu Dec 3 15:58:40 2020 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************