Running Job 1 of 1 h2_0.65.inp qchem h2_0.65.inp_44869.0 /mnt/beegfs/tmpdir/qchem44869/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.65.inp_44869.0 /mnt/beegfs/tmpdir/qchem44869/ 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 16:41:30 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem44869// 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-CIS $end $molecule 0 3 H 0 0 0 H 0 0 0.65 $end $rem JOBTYPE = sp METHOD = HF 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 -0.3250000000 2 H 0.0000000000 0.0000000000 0.3250000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.81411879 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) 0.650000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.59E-05 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000002 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 ----------------------------------------------------------------------- Hartree-Fock A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 0.6996670466 1.36e-03 2 26.7472581941 1.90e-01 3 26.7438770812 1.90e-01 4 26.7434143647 1.90e-01 5 26.7407591312 1.90e-01 6 26.7422022889 1.90e-01 7 26.7417653512 1.90e-01 8 26.7428627447 1.90e-01 9 26.7418022658 1.90e-01 10 26.7420404231 1.90e-01 11 26.7424610163 1.90e-01 12 26.7415295642 1.90e-01 13 26.7433312153 1.90e-01 14 26.7427989758 1.90e-01 15 26.7431838547 1.90e-01 16 26.7443014898 1.90e-01 17 -0.6847208528 2.31e-03 18 -0.7163689938 6.22e-04 19 -0.7200129192 1.71e-04 20 -0.7203432099 3.02e-05 21 -0.7203537133 5.90e-06 22 -0.7203545862 3.69e-06 23 -0.7203551997 5.43e-07 24 -0.7203552116 3.07e-08 25 -0.7203552117 5.78e-09 26 -0.7203552117 7.53e-10 Convergence criterion met --------------------------------------- SCF time: CPU 2.34s wall 3.00s = 2.000000000 SCF energy in the final basis set = -0.7203552117 Total energy in the final basis set = -0.7203552117 Spin-flip UCIS 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 0.116857 0.009635 2 0 20 0.007652 0.000893 3 0 20 0.000274 0.000039 4 20 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -10.9977 Total energy for state 1: -1.12451426 au : 0.0232 S( 2) --> S( 1) amplitude = 0.9897 alpha Excited state 2: excitation energy (eV) = 0.0000 Total energy for state 2: -0.72035521 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6836 alpha S( 1) --> V( 1) amplitude = -0.1587 alpha S( 2) --> S( 2) amplitude = -0.6447 alpha S( 2) --> V( 4) amplitude = -0.2843 alpha Excited state 3: excitation energy (eV) = 2.7123 Total energy for state 3: -0.62067935 au : 0.0892 S( 1) --> S( 1) amplitude = 0.6425 alpha S( 1) --> V( 1) amplitude = -0.1881 alpha S( 2) --> S( 2) amplitude = 0.7328 alpha Excited state 4: excitation energy (eV) = 3.4496 Total energy for state 4: -0.59358543 au : 0.9862 S( 2) --> V( 1) amplitude = 0.9873 alpha Excited state 5: excitation energy (eV) = 7.3300 Total energy for state 5: -0.45098333 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9979 alpha Excited state 6: excitation energy (eV) = 7.3300 Total energy for state 6: -0.45098333 au : 1.0000 S( 2) --> V( 2) amplitude = 0.9979 alpha Excited state 7: excitation energy (eV) = 10.4442 Total energy for state 7: -0.33653896 au : 0.9227 S( 1) --> S( 1) amplitude = 0.1942 alpha S( 2) --> S( 2) amplitude = -0.2111 alpha S( 2) --> V( 4) amplitude = 0.9530 alpha Excited state 8: excitation energy (eV) = 15.9108 Total energy for state 8: -0.13564433 au : 0.9429 S( 1) --> S( 2) amplitude = -0.1984 alpha S( 2) --> V( 7) amplitude = 0.9660 alpha Excited state 9: excitation energy (eV) = 16.3197 Total energy for state 9: -0.12061769 au : 1.0000 S( 2) --> V( 6) amplitude = 0.9894 alpha Excited state 10: excitation energy (eV) = 16.3197 Total energy for state 10: -0.12061769 au : 1.0000 S( 2) --> V( 5) amplitude = 0.9894 alpha Excited state 11: excitation energy (eV) = 21.3734 Total energy for state 11: 0.06510152 au : 0.1140 S( 1) --> S( 2) amplitude = 0.8281 alpha S( 1) --> V( 4) amplitude = 0.4368 alpha S( 2) --> V( 7) amplitude = 0.2372 alpha S( 2) --> V( 8) amplitude = -0.2140 alpha Excited state 12: excitation energy (eV) = 22.8059 Total energy for state 12: 0.11774631 au : 0.9459 S( 1) --> S( 2) amplitude = 0.2020 alpha S( 2) --> V( 8) amplitude = 0.9711 alpha Excited state 13: excitation energy (eV) = 23.3505 Total energy for state 13: 0.13776039 au : 0.9981 S( 1) --> S( 1) amplitude = 0.2721 alpha S( 1) --> V( 1) amplitude = 0.9373 alpha S( 1) --> V( 8) amplitude = -0.1701 alpha Excited state 14: excitation energy (eV) = 25.1366 Total energy for state 14: 0.20339752 au : 0.9999 S( 2) --> V( 9) amplitude = 0.9939 alpha Excited state 15: excitation energy (eV) = 25.4514 Total energy for state 15: 0.21496714 au : 1.0000 S( 1) --> V( 3) amplitude = 0.9815 alpha Excited state 16: excitation energy (eV) = 25.4514 Total energy for state 16: 0.21496714 au : 1.0000 S( 1) --> V( 2) amplitude = 0.9815 alpha Excited state 17: excitation energy (eV) = 29.3805 Total energy for state 17: 0.35935980 au : 0.9915 S( 1) --> S( 2) amplitude = -0.4817 alpha S( 1) --> V( 4) amplitude = 0.8510 alpha S( 1) --> V( 10) amplitude = 0.1896 alpha Excited state 18: excitation energy (eV) = 31.9547 Total energy for state 18: 0.45395925 au : 0.9940 S( 2) --> V( 10) amplitude = 0.9786 alpha Excited state 19: excitation energy (eV) = 36.4294 Total energy for state 19: 0.61839888 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9922 alpha Excited state 20: excitation energy (eV) = 36.4294 Total energy for state 20: 0.61839888 au : 1.0000 S( 1) --> V( 5) amplitude = 0.9922 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.01s System time 0.00s Wall time 1.28s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.9783 -0.1890 -- Virtual -- 0.1342 0.3543 0.3543 0.3606 0.6603 0.6893 0.6893 0.9018 1.0234 1.2372 1.5281 1.5281 1.7940 1.7940 1.9639 2.0910 2.0910 2.4436 2.4436 2.4557 2.4557 2.5889 2.7003 3.1001 3.2818 3.2818 3.3531 4.0064 4.0064 4.4504 4.9288 4.9288 5.0704 5.4821 5.4821 6.2429 6.2429 6.6914 6.6914 7.1436 7.1436 7.1689 7.2216 7.2216 7.3969 7.6103 7.6103 7.7065 7.7065 8.3260 8.3260 8.5616 9.2360 9.6131 9.6131 9.6537 9.6537 9.7085 9.7101 9.7101 10.0529 12.9364 13.2950 13.5053 13.5053 16.9739 26.5709 28.0574 -------------------------------------------------------------- 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 -3.1453 XY -0.0000 YY -3.1453 XZ 0.0000 YZ 0.0000 ZZ -7.6573 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 -5.2603 XXXY -0.0000 XXYY -1.7534 XYYY -0.0000 YYYY -5.2603 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -5.1467 XYZZ -0.0000 YYZZ -5.1467 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -26.2085 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:41:342021FriJan2216:41:342021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.65\\HF=-0.720355212\\@ Total job time: 3.95s(wall), 3.47s(cpu) Fri Jan 22 16:41:34 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************