Running Job 1 of 1 h2_3.30.inp qchem h2_3.30.inp_1235.0 /mnt/beegfs/tmpdir/qchem1235/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.30.inp_1235.0 /mnt/beegfs/tmpdir/qchem1235/ 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 16:17:08 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem1235// 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 3.30 $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 -1.6500000000 2 H 0.0000000000 0.0000000000 1.6500000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.16035673 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) 3.300000 A cutoff of 1.0D-12 yielded 195 shell pairs There are 2353 function pairs Smallest overlap matrix eigenvalue = 1.78E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000006 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 0.0875086566 6.98e-04 2 -0.9873901881 2.47e-03 3 -0.9865578384 2.55e-03 4 -1.0034783740 4.21e-04 5 -1.0041949038 2.55e-05 6 -1.0041977006 1.61e-07 7 -1.0041977007 6.58e-08 8 -1.0041977007 1.40e-09 9 -1.0041977007 3.31e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.11s wall 1.00s = 2.000000000 SCF energy in the final basis set = -1.0041977007 Total energy in the final basis set = -1.0041977007 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 0.017911 0.001922 2 0 20 0.000225 0.000021 3 20 0 0.000002 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.2335 Total energy for state 1: -0.73837135 au : 0.1223 S( 1) --> S( 2) amplitude = 0.4297 alpha S( 2) --> S( 1) amplitude = 0.8970 alpha Excited state 2: excitation energy (eV) = 7.4152 Total energy for state 2: -0.73169448 au : 1.8422 S( 1) --> S( 1) amplitude = 0.8105 alpha S( 2) --> S( 2) amplitude = 0.5751 alpha Excited state 3: excitation energy (eV) = 9.2107 Total energy for state 3: -0.66570906 au : 0.2389 S( 1) --> S( 1) amplitude = -0.5817 alpha S( 2) --> S( 2) amplitude = 0.8122 alpha Excited state 4: excitation energy (eV) = 9.4056 Total energy for state 4: -0.65854872 au : 0.1735 S( 1) --> S( 2) amplitude = 0.8971 alpha S( 2) --> S( 1) amplitude = -0.4370 alpha Excited state 5: excitation energy (eV) = 16.0512 Total energy for state 5: -0.41432718 au : 0.8920 S( 1) --> V( 2) amplitude = 0.5330 alpha S( 2) --> V( 1) amplitude = 0.8362 alpha Excited state 6: excitation energy (eV) = 16.1185 Total energy for state 6: -0.41185284 au : 1.0980 S( 1) --> V( 1) amplitude = 0.6726 alpha S( 2) --> V( 2) amplitude = 0.7288 alpha Excited state 7: excitation energy (eV) = 17.5317 Total energy for state 7: -0.35992094 au : 0.8296 S( 1) --> V( 1) amplitude = 0.7328 alpha S( 2) --> V( 2) amplitude = -0.6745 alpha Excited state 8: excitation energy (eV) = 17.5955 Total energy for state 8: -0.35757676 au : 0.8397 S( 1) --> V( 2) amplitude = 0.8357 alpha S( 2) --> V( 1) amplitude = -0.5374 alpha Excited state 9: excitation energy (eV) = 20.1109 Total energy for state 9: -0.26513598 au : 0.9970 S( 2) --> V( 3) amplitude = 0.9847 alpha Excited state 10: excitation energy (eV) = 20.4560 Total energy for state 10: -0.25245231 au : 0.9978 S( 1) --> V( 3) amplitude = 0.9833 alpha S( 2) --> V( 8) amplitude = -0.1564 alpha Excited state 11: excitation energy (eV) = 21.0326 Total energy for state 11: -0.23126513 au : 1.0000 S( 1) --> V( 6) amplitude = 0.4940 alpha S( 2) --> V( 4) amplitude = 0.8693 alpha Excited state 12: excitation energy (eV) = 21.0326 Total energy for state 12: -0.23126513 au : 1.0000 S( 1) --> V( 7) amplitude = 0.4940 alpha S( 2) --> V( 5) amplitude = 0.8693 alpha Excited state 13: excitation energy (eV) = 21.1533 Total energy for state 13: -0.22682669 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7408 alpha S( 2) --> V( 6) amplitude = 0.6715 alpha Excited state 14: excitation energy (eV) = 21.1533 Total energy for state 14: -0.22682669 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7408 alpha S( 2) --> V( 7) amplitude = 0.6715 alpha Excited state 15: excitation energy (eV) = 22.6864 Total energy for state 15: -0.17048816 au : 1.0000 S( 1) --> V( 4) amplitude = -0.6716 alpha S( 2) --> V( 6) amplitude = 0.7409 alpha Excited state 16: excitation energy (eV) = 22.6864 Total energy for state 16: -0.17048816 au : 1.0000 S( 1) --> V( 5) amplitude = -0.6716 alpha S( 2) --> V( 7) amplitude = 0.7409 alpha Excited state 17: excitation energy (eV) = 22.8086 Total energy for state 17: -0.16599789 au : 1.0000 S( 1) --> V( 6) amplitude = 0.8694 alpha S( 2) --> V( 4) amplitude = -0.4941 alpha Excited state 18: excitation energy (eV) = 22.8086 Total energy for state 18: -0.16599789 au : 1.0000 S( 1) --> V( 7) amplitude = 0.8694 alpha S( 2) --> V( 5) amplitude = -0.4941 alpha Excited state 19: excitation energy (eV) = 24.6544 Total energy for state 19: -0.09816453 au : 0.9989 S( 1) --> V( 3) amplitude = 0.1588 alpha S( 2) --> V( 8) amplitude = 0.9866 alpha Excited state 20: excitation energy (eV) = 25.0126 Total energy for state 20: -0.08500241 au : 0.9976 S( 1) --> V( 8) amplitude = 0.9901 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.66s System time 0.00s Wall time 0.86s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3287 -0.3150 -- Virtual -- 0.1520 0.1820 0.3038 0.3425 0.3425 0.3592 0.3592 0.4456 0.9589 0.9689 1.5496 1.6090 1.6090 1.6376 1.6376 1.7349 1.8455 1.8455 1.8457 1.8457 1.8459 1.8460 1.8468 1.8468 1.8478 1.8846 2.7581 2.8067 4.1028 4.1450 4.1450 4.1739 4.1739 4.2955 5.7438 5.7441 5.7452 5.7452 5.7452 5.7452 5.7453 5.7453 5.7453 5.7453 5.7455 5.7455 5.7455 5.7455 7.7386 7.7386 7.7386 7.7387 7.7387 7.7390 7.7391 7.7394 7.7394 7.7463 9.1269 9.1589 9.2795 9.2984 9.2984 9.3127 9.3127 9.3706 21.8340 22.2608 -------------------------------------------------------------- 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 -2.8008 XY 0.0000 YY -2.8008 XZ 0.0000 YZ 0.0000 ZZ -2.8503 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 -3.7332 XXXY 0.0000 XXYY -1.2444 XYYY 0.0000 YYYY -3.7332 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -8.8988 XYZZ 0.0000 YYZZ -8.8988 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -49.8461 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:17:102021FriJan2216:17:102021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.3\\\@ Total job time: 2.26s(wall), 1.87s(cpu) Fri Jan 22 16:17:10 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************