Running Job 1 of 1 h2_2.55.inp qchem h2_2.55.inp_47913.0 /mnt/beegfs/tmpdir/qchem47913/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.55.inp_47913.0 /mnt/beegfs/tmpdir/qchem47913/ 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 16:16:25 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem47913// 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 2.55 $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 -1.2750000000 2 H 0.0000000000 0.0000000000 1.2750000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.20752047 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) 2.550000 A cutoff of 1.0D-12 yielded 207 shell pairs There are 2646 function pairs Smallest overlap matrix eigenvalue = 1.72E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000035 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 0.1305860026 7.45e-04 2 -0.9822633610 2.55e-03 3 -0.9816140958 2.60e-03 4 -1.0004643538 5.69e-04 5 -1.0018796153 3.03e-05 6 -1.0018840144 1.91e-07 7 -1.0018840145 9.20e-08 8 -1.0018840146 4.26e-09 9 -1.0018840146 2.50e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.30s wall 2.00s = 2.000000000 SCF energy in the final basis set = -1.0018840146 Total energy in the final basis set = -1.0018840146 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 0.020278 0.001855 2 0 20 0.000269 0.000029 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) = 6.7142 Total energy for state 1: -0.75513995 au : 0.1135 S( 1) --> S( 2) amplitude = -0.2392 alpha S( 2) --> S( 1) amplitude = 0.9667 alpha Excited state 2: excitation energy (eV) = 7.5011 Total energy for state 2: -0.72622284 au : 1.8372 S( 1) --> S( 1) amplitude = 0.8202 alpha S( 2) --> S( 2) amplitude = -0.5608 alpha Excited state 3: excitation energy (eV) = 9.1400 Total energy for state 3: -0.66599430 au : 0.2343 S( 1) --> S( 1) amplitude = 0.5669 alpha S( 2) --> S( 2) amplitude = 0.8225 alpha Excited state 4: excitation energy (eV) = 9.9646 Total energy for state 4: -0.63569272 au : 0.1695 S( 1) --> S( 2) amplitude = 0.9650 alpha S( 2) --> S( 1) amplitude = 0.2466 alpha Excited state 5: excitation energy (eV) = 15.7548 Total energy for state 5: -0.42290437 au : 0.9061 S( 1) --> V( 2) amplitude = -0.3459 alpha S( 2) --> V( 1) amplitude = 0.9311 alpha Excited state 6: excitation energy (eV) = 15.9816 Total energy for state 6: -0.41456957 au : 1.0760 S( 1) --> V( 1) amplitude = -0.4932 alpha S( 2) --> V( 2) amplitude = 0.8614 alpha Excited state 7: excitation energy (eV) = 17.5066 Total energy for state 7: -0.35852756 au : 0.8657 S( 1) --> V( 1) amplitude = 0.8665 alpha S( 2) --> V( 2) amplitude = 0.4983 alpha Excited state 8: excitation energy (eV) = 17.7540 Total energy for state 8: -0.34943779 au : 0.8456 S( 1) --> V( 2) amplitude = 0.9327 alpha S( 2) --> V( 1) amplitude = 0.3538 alpha Excited state 9: excitation energy (eV) = 19.4592 Total energy for state 9: -0.28677089 au : 0.9880 S( 2) --> V( 3) amplitude = 0.9960 alpha Excited state 10: excitation energy (eV) = 20.0457 Total energy for state 10: -0.26521830 au : 1.0000 S( 1) --> V( 7) amplitude = 0.1859 alpha S( 2) --> V( 5) amplitude = 0.9825 alpha Excited state 11: excitation energy (eV) = 20.0457 Total energy for state 11: -0.26521830 au : 1.0000 S( 1) --> V( 6) amplitude = -0.1859 alpha S( 2) --> V( 4) amplitude = 0.9825 alpha Excited state 12: excitation energy (eV) = 20.5486 Total energy for state 12: -0.24673791 au : 0.9923 S( 1) --> V( 3) amplitude = 0.9953 alpha Excited state 13: excitation energy (eV) = 20.9802 Total energy for state 13: -0.23087591 au : 1.0000 S( 1) --> V( 5) amplitude = 0.9040 alpha S( 2) --> V( 7) amplitude = 0.4273 alpha Excited state 14: excitation energy (eV) = 20.9802 Total energy for state 14: -0.23087591 au : 1.0000 S( 1) --> V( 4) amplitude = 0.9040 alpha S( 2) --> V( 6) amplitude = -0.4273 alpha Excited state 15: excitation energy (eV) = 22.6725 Total energy for state 15: -0.16868643 au : 1.0000 S( 1) --> V( 5) amplitude = -0.4274 alpha S( 2) --> V( 7) amplitude = 0.9040 alpha Excited state 16: excitation energy (eV) = 22.6725 Total energy for state 16: -0.16868643 au : 1.0000 S( 1) --> V( 4) amplitude = 0.4274 alpha S( 2) --> V( 6) amplitude = 0.9040 alpha Excited state 17: excitation energy (eV) = 23.6248 Total energy for state 17: -0.13368691 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9825 alpha S( 2) --> V( 5) amplitude = -0.1861 alpha Excited state 18: excitation energy (eV) = 23.6248 Total energy for state 18: -0.13368691 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9825 alpha S( 2) --> V( 4) amplitude = 0.1861 alpha Excited state 19: excitation energy (eV) = 27.4202 Total energy for state 19: 0.00578920 au : 0.9999 S( 2) --> V( 8) amplitude = 0.9959 alpha Excited state 20: excitation energy (eV) = 28.5521 Total energy for state 20: 0.04738523 au : 0.9999 S( 1) --> V( 8) amplitude = 0.9973 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.78s System time 0.00s Wall time 1.06s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3421 -0.3004 -- Virtual -- 0.1671 0.1792 0.2805 0.3164 0.3164 0.3882 0.3882 0.5666 0.9146 1.0047 1.5868 1.5868 1.6309 1.6487 1.6487 1.6728 1.8127 1.8266 1.8266 1.8428 1.8431 1.8479 1.8482 1.8942 1.8942 2.2033 2.7990 2.8180 4.1440 4.1440 4.1862 4.1862 4.2548 4.2718 5.7451 5.7453 5.7453 5.7453 5.7453 5.7454 5.7454 5.7454 5.7456 5.7456 5.7472 5.7472 5.7519 5.7738 7.6904 7.7208 7.7208 7.7376 7.7379 7.7409 7.7412 7.7646 7.7646 7.9250 9.1508 9.1606 9.3004 9.3004 9.3190 9.3190 9.3554 9.3719 22.1504 22.2167 -------------------------------------------------------------- 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 -2.7739 XY 0.0000 YY -2.7739 XZ -0.0000 YZ -0.0000 ZZ -3.0274 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 -3.6628 XXXY 0.0000 XXYY -1.2209 XYYY 0.0000 YYYY -3.6628 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -5.8820 XYZZ 0.0000 YYZZ -5.8820 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -32.1602 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:16:282021FriJan2216:16:282021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.55\\\@ Total job time: 3.16s(wall), 2.20s(cpu) Fri Jan 22 16:16:28 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************