Running Job 1 of 1 h2_3.85.inp qchem h2_3.85.inp_2399.0 /mnt/beegfs/tmpdir/qchem2399/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.85.inp_2399.0 /mnt/beegfs/tmpdir/qchem2399/ 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 16:17:34 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem2399// 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 3.85 $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 -1.9250000000 2 H 0.0000000000 0.0000000000 1.9250000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.13744863 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) 3.850000 A cutoff of 1.0D-12 yielded 180 shell pairs There are 2161 function pairs Smallest overlap matrix eigenvalue = 1.80E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000008 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 0.0665854450 6.76e-04 2 -0.9883044773 2.44e-03 3 -0.9873703196 2.53e-03 4 -1.0039570539 3.82e-04 5 -1.0045366172 2.43e-05 6 -1.0045390847 1.60e-07 7 -1.0045390848 5.52e-08 8 -1.0045390848 3.80e-10 Convergence criterion met --------------------------------------- SCF time: CPU 0.90s wall 1.00s = 2.000000000 SCF energy in the final basis set = -1.0045390848 Total energy in the final basis set = -1.0045390848 Q-Chem warning in module 0, line 198: OriOrb: Failure to resolve orbital degeneracies. 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 0.017227 0.001863 2 2 18 0.000211 0.000021 3 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) = 7.3501 Total energy for state 1: -0.73442918 au : 0.1222 S( 1) --> S( 2) amplitude = 0.5390 alpha S( 2) --> S( 1) amplitude = 0.8348 alpha Excited state 2: excitation energy (eV) = 7.4046 Total energy for state 2: -0.73242492 au : 1.8584 S( 1) --> S( 1) amplitude = 0.7861 alpha S( 2) --> S( 2) amplitude = 0.6074 alpha Excited state 3: excitation energy (eV) = 9.2578 Total energy for state 3: -0.66432131 au : 0.2273 S( 1) --> S( 1) amplitude = -0.6142 alpha S( 2) --> S( 2) amplitude = 0.7883 alpha Excited state 4: excitation energy (eV) = 9.3175 Total energy for state 4: -0.66212670 au : 0.1852 S( 1) --> S( 2) amplitude = 0.8363 alpha S( 2) --> S( 1) amplitude = -0.5461 alpha Excited state 5: excitation energy (eV) = 15.8524 Total energy for state 5: -0.42197582 au : 0.8788 S( 1) --> V( 2) amplitude = -0.4710 alpha S( 2) --> V( 1) amplitude = 0.8725 alpha Excited state 6: excitation energy (eV) = 15.9309 Total energy for state 6: -0.41908895 au : 1.0830 S( 1) --> V( 1) amplitude = 0.8273 alpha S( 2) --> V( 2) amplitude = -0.5465 alpha Excited state 7: excitation energy (eV) = 17.5487 Total energy for state 7: -0.35963792 au : 0.8423 S( 1) --> V( 1) amplitude = 0.5512 alpha S( 2) --> V( 2) amplitude = 0.8300 alpha Excited state 8: excitation energy (eV) = 17.6277 Total energy for state 8: -0.35673234 au : 0.8442 S( 1) --> V( 2) amplitude = 0.8746 alpha S( 2) --> V( 1) amplitude = 0.4760 alpha Excited state 9: excitation energy (eV) = 21.1501 Total energy for state 9: -0.22728779 au : 1.0000 S( 1) --> V( 6) amplitude = -0.6457 alpha S( 2) --> V( 4) amplitude = 0.7634 alpha Excited state 10: excitation energy (eV) = 21.1501 Total energy for state 10: -0.22728779 au : 1.0000 S( 1) --> V( 7) amplitude = 0.6457 alpha S( 2) --> V( 5) amplitude = 0.7634 alpha Excited state 11: excitation energy (eV) = 21.1610 Total energy for state 11: -0.22688738 au : 1.0000 S( 1) --> V( 4) amplitude = -0.6936 alpha S( 2) --> V( 6) amplitude = 0.7202 alpha Excited state 12: excitation energy (eV) = 21.1610 Total energy for state 12: -0.22688738 au : 1.0000 S( 1) --> V( 5) amplitude = 0.6936 alpha S( 2) --> V( 7) amplitude = 0.7202 alpha Excited state 13: excitation energy (eV) = 21.2462 Total energy for state 13: -0.22375548 au : 0.9945 S( 1) --> V( 8) amplitude = -0.3611 alpha S( 2) --> V( 3) amplitude = 0.9281 alpha Excited state 14: excitation energy (eV) = 21.3591 Total energy for state 14: -0.21960802 au : 0.9945 S( 1) --> V( 3) amplitude = 0.9057 alpha S( 2) --> V( 8) amplitude = -0.4150 alpha Excited state 15: excitation energy (eV) = 22.8020 Total energy for state 15: -0.16658066 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7203 alpha S( 2) --> V( 6) amplitude = 0.6937 alpha Excited state 16: excitation energy (eV) = 22.8020 Total energy for state 16: -0.16658066 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7203 alpha S( 2) --> V( 7) amplitude = -0.6937 alpha Excited state 17: excitation energy (eV) = 22.8130 Total energy for state 17: -0.16617568 au : 1.0000 S( 1) --> V( 6) amplitude = 0.7635 alpha S( 2) --> V( 4) amplitude = 0.6458 alpha Excited state 18: excitation energy (eV) = 22.8130 Total energy for state 18: -0.16617568 au : 1.0000 S( 1) --> V( 7) amplitude = 0.7635 alpha S( 2) --> V( 5) amplitude = -0.6458 alpha Excited state 19: excitation energy (eV) = 23.2569 Total energy for state 19: -0.14986234 au : 0.9998 S( 1) --> V( 3) amplitude = 0.4164 alpha S( 2) --> V( 8) amplitude = 0.9080 alpha Excited state 20: excitation energy (eV) = 23.3708 Total energy for state 20: -0.14567716 au : 0.9972 S( 1) --> V( 8) amplitude = 0.9308 alpha S( 2) --> V( 3) amplitude = 0.3626 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.54s System time 0.00s Wall time 0.96s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3250 -0.3191 -- Virtual -- 0.1427 0.1855 0.3388 0.3491 0.3491 0.3525 0.3525 0.3844 0.9624 0.9641 1.5942 1.6196 1.6196 1.6258 1.6258 1.6729 1.8457 1.8457 1.8457 1.8457 1.8460 1.8460 1.8460 1.8460 1.8461 1.8478 2.7816 2.7833 4.1279 4.1554 4.1554 4.1620 4.1620 4.2118 5.7440 5.7440 5.7450 5.7450 5.7450 5.7450 5.7451 5.7451 5.7451 5.7451 5.7451 5.7451 5.7451 5.7451 7.7384 7.7384 7.7388 7.7388 7.7388 7.7388 7.7388 7.7388 7.7391 7.7396 9.1400 9.1422 9.2898 9.3035 9.3035 9.3068 9.3068 9.3331 22.0065 22.0668 -------------------------------------------------------------- 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 -2.8067 XY 0.0000 YY -2.8067 XZ 0.0000 YZ -0.0000 ZZ -2.8157 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 -3.7507 XXXY 0.0000 XXYY -1.2502 XYYY 0.0000 YYYY -3.7507 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -11.6552 XYZZ 0.0000 YYZZ -11.6552 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -66.2428 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:17:372021FriJan2216:17:372021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.85\\\@ Total job time: 2.23s(wall), 1.57s(cpu) Fri Jan 22 16:17:37 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************