Running Job 1 of 1 h2_3,25.inp qchem h2_3,25.inp_27987.0 /mnt/beegfs/tmpdir/qchem27987/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,25.inp_27987.0 /mnt/beegfs/tmpdir/qchem27987/ 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 17 15:32:39 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem27987// 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 3.25 $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 = 16 RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 H 0.0000000000 0.0000000000 -1.6250000000 2 H 0.0000000000 0.0000000000 1.6250000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.16282376 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) 3.250000 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 0.0897619242 7.01e-04 2 -0.9872437151 2.48e-03 3 -0.9864238117 2.55e-03 4 -1.0033986997 4.27e-04 5 -1.0041391203 2.57e-05 6 -1.0041419617 1.62e-07 7 -1.0041419618 6.75e-08 8 -1.0041419618 1.51e-09 9 -1.0041419618 3.34e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.10s wall 1.00s = 2.000000000 SCF energy in the final basis set = -1.0041419618 Total energy in the final basis set = -1.0041419618 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 16 0.018276 0.001930 2 0 16 0.000732 0.000221 3 14 2 0.000016 0.000007 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) = 7.2158 Total energy for state 1: -0.73896551 au : 0.1220 S( 1) --> S( 2) amplitude = 0.4179 alpha S( 2) --> S( 1) amplitude = 0.9026 alpha Excited state 2: excitation energy (eV) = 7.4175 Total energy for state 2: -0.73155275 au : 1.8408 S( 1) --> S( 1) amplitude = 0.8124 alpha S( 2) --> S( 2) amplitude = 0.5725 alpha Excited state 3: excitation energy (eV) = 9.2070 Total energy for state 3: -0.66579237 au : 0.2397 S( 1) --> S( 1) amplitude = -0.5791 alpha S( 2) --> S( 2) amplitude = 0.8140 alpha Excited state 4: excitation energy (eV) = 9.4229 Total energy for state 4: -0.65785814 au : 0.1725 S( 1) --> S( 2) amplitude = 0.9027 alpha S( 2) --> S( 1) amplitude = -0.4251 alpha Excited state 5: excitation energy (eV) = 16.0676 Total energy for state 5: -0.41366839 au : 0.8931 S( 1) --> V( 2) amplitude = 0.5361 alpha S( 2) --> V( 1) amplitude = 0.8344 alpha Excited state 6: excitation energy (eV) = 16.1286 Total energy for state 6: -0.41142674 au : 1.0976 S( 1) --> V( 1) amplitude = 0.6544 alpha S( 2) --> V( 2) amplitude = 0.7453 alpha Excited state 7: excitation energy (eV) = 17.5503 Total energy for state 7: -0.35918026 au : 0.8300 S( 1) --> V( 1) amplitude = 0.7492 alpha S( 2) --> V( 2) amplitude = -0.6565 alpha Excited state 8: excitation energy (eV) = 17.6073 Total energy for state 8: -0.35708400 au : 0.8391 S( 1) --> V( 2) amplitude = 0.8337 alpha S( 2) --> V( 1) amplitude = -0.5403 alpha Excited state 9: excitation energy (eV) = 19.9646 Total energy for state 9: -0.27045778 au : 0.9975 S( 2) --> V( 3) amplitude = 0.9859 alpha Excited state 10: excitation energy (eV) = 20.3378 Total energy for state 10: -0.25674123 au : 0.9983 S( 1) --> V( 3) amplitude = 0.9851 alpha Excited state 11: excitation energy (eV) = 21.0052 Total energy for state 11: -0.23221461 au : 1.0000 S( 1) --> V( 6) amplitude = 0.4723 alpha S( 2) --> V( 4) amplitude = 0.8813 alpha Excited state 12: excitation energy (eV) = 21.0052 Total energy for state 12: -0.23221461 au : 1.0000 S( 1) --> V( 7) amplitude = 0.4723 alpha S( 2) --> V( 5) amplitude = 0.8813 alpha Excited state 13: excitation energy (eV) = 21.1505 Total energy for state 13: -0.22687517 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7498 alpha S( 2) --> V( 6) amplitude = 0.6615 alpha Excited state 14: excitation energy (eV) = 21.1505 Total energy for state 14: -0.22687517 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7498 alpha S( 2) --> V( 7) amplitude = 0.6615 alpha Excited state 15: excitation energy (eV) = 22.6761 Total energy for state 15: -0.17081228 au : 1.0000 S( 1) --> V( 4) amplitude = -0.6616 alpha S( 2) --> V( 6) amplitude = 0.7499 alpha Excited state 16: excitation energy (eV) = 22.6761 Total energy for state 16: -0.17081228 au : 1.0000 S( 1) --> V( 5) amplitude = -0.6616 alpha S( 2) --> V( 7) amplitude = 0.7499 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.67s System time 0.00s Wall time 3.84s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3292 -0.3145 -- Virtual -- 0.1532 0.1818 0.2997 0.3414 0.3414 0.3603 0.3603 0.4529 0.9556 0.9711 1.5488 1.6074 1.6074 1.6392 1.6392 1.7352 1.8454 1.8455 1.8455 1.8455 1.8460 1.8460 1.8471 1.8471 1.8481 1.8951 2.7551 2.8100 4.1066 4.1437 4.1437 4.1754 4.1754 4.3002 5.7439 5.7443 5.7452 5.7452 5.7452 5.7452 5.7454 5.7454 5.7454 5.7454 5.7455 5.7455 5.7455 5.7455 7.7380 7.7386 7.7386 7.7386 7.7386 7.7391 7.7391 7.7395 7.7395 7.7479 9.1245 9.1611 9.2824 9.2977 9.2977 9.3135 9.3135 9.3721 21.8197 22.2770 -------------------------------------------------------------- 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 -2.7999 XY 0.0000 YY -2.7999 XZ -0.0000 YZ -0.0000 ZZ -2.8564 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 -3.7308 XXXY 0.0000 XXYY -1.2436 XYYY 0.0000 YYYY -3.7308 XXXZ -0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -8.6708 XYZZ 0.0000 YYZZ -8.6708 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -48.4981 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:32:472020ThuDec1715:32:472020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.25\\\@ Total job time: 7.95s(wall), 1.89s(cpu) Thu Dec 17 15:32:47 2020 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************