Running Job 1 of 1 h2_3.15.inp qchem h2_3.15.inp_410.0 /mnt/beegfs/tmpdir/qchem410/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.15.inp_410.0 /mnt/beegfs/tmpdir/qchem410/ 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 16:45:10 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem410// 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 3.15 $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 -1.5750000000 2 H 0.0000000000 0.0000000000 1.5750000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.16799277 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) 3.150000 A cutoff of 1.0D-12 yielded 197 shell pairs There are 2473 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 = -0.0000000005 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 0.1098501764 7.72e-04 2 24.7497773046 2.03e-01 3 24.6896180990 2.03e-01 4 24.6937230305 2.03e-01 5 24.6833446962 2.03e-01 6 24.6824861365 2.03e-01 7 24.6868974887 2.03e-01 8 24.6816586874 2.03e-01 9 24.6703710836 2.03e-01 10 24.7495017841 2.03e-01 11 24.7850662163 2.03e-01 12 24.8084245888 2.03e-01 13 24.9436621631 2.03e-01 14 24.9589223228 2.03e-01 15 24.9937934648 2.03e-01 16 25.0720478743 2.03e-01 17 -0.9806633204 2.33e-03 18 -0.9988627722 3.89e-04 19 -0.9994915576 5.60e-05 20 -0.9995065396 7.60e-06 21 -0.9995070371 1.98e-07 22 -0.9995070373 1.58e-08 23 -0.9995070373 4.24e-09 24 -0.9995070373 4.45e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.93s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9995070373 Total energy in the final basis set = -0.9995070373 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 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 0.091464 0.008274 2 0 20 0.006135 0.000599 3 2 18 0.000244 0.000023 4 20 0 0.000003 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.0257 Total energy for state 1: -1.00045229 au : 0.0001 S( 1) --> S( 2) amplitude = -0.5930 alpha S( 1) --> V( 2) amplitude = -0.2904 alpha S( 2) --> S( 1) amplitude = 0.6651 alpha S( 2) --> V( 1) amplitude = -0.3286 alpha Excited state 2: excitation energy (eV) = 0.0000 Total energy for state 2: -0.99950704 au : 2.0000 S( 1) --> S( 1) amplitude = -0.6276 alpha S( 1) --> V( 1) amplitude = 0.3154 alpha S( 2) --> S( 2) amplitude = 0.6327 alpha S( 2) --> V( 2) amplitude = 0.3041 alpha Excited state 3: excitation energy (eV) = 10.1657 Total energy for state 3: -0.62592317 au : 0.2599 S( 1) --> S( 1) amplitude = 0.7503 alpha S( 2) --> S( 2) amplitude = 0.6197 alpha Excited state 4: excitation energy (eV) = 10.1733 Total energy for state 4: -0.62564696 au : 0.2898 S( 1) --> S( 2) amplitude = 0.6224 alpha S( 1) --> V( 2) amplitude = 0.1608 alpha S( 2) --> S( 1) amplitude = 0.7277 alpha S( 2) --> V( 1) amplitude = 0.1883 alpha Excited state 5: excitation energy (eV) = 12.9627 Total energy for state 5: -0.52313561 au : 0.9770 S( 1) --> S( 1) amplitude = 0.1867 alpha S( 1) --> V( 1) amplitude = 0.5808 alpha S( 2) --> S( 2) amplitude = -0.4354 alpha S( 2) --> V( 2) amplitude = 0.6277 alpha Excited state 6: excitation energy (eV) = 13.0447 Total energy for state 6: -0.52012348 au : 0.9396 S( 1) --> S( 2) amplitude = -0.4840 alpha S( 1) --> V( 2) amplitude = 0.5532 alpha S( 2) --> V( 1) amplitude = 0.6261 alpha Excited state 7: excitation energy (eV) = 15.9337 Total energy for state 7: -0.41395269 au : 0.9081 S( 1) --> V( 2) amplitude = -0.2562 alpha S( 1) --> V( 8) amplitude = -0.4166 alpha S( 2) --> V( 1) amplitude = 0.3254 alpha S( 2) --> V( 3) amplitude = 0.7895 alpha Excited state 8: excitation energy (eV) = 16.2162 Total energy for state 8: -0.40357322 au : 0.9002 S( 1) --> V( 1) amplitude = 0.3648 alpha S( 1) --> V( 3) amplitude = 0.7549 alpha S( 2) --> S( 2) amplitude = -0.1505 alpha S( 2) --> V( 2) amplitude = -0.2451 alpha S( 2) --> V( 8) amplitude = -0.4509 alpha Excited state 9: excitation energy (eV) = 16.2580 Total energy for state 9: -0.40203533 au : 1.0000 S( 1) --> V( 6) amplitude = 0.6443 alpha S( 2) --> V( 4) amplitude = 0.7598 alpha Excited state 10: excitation energy (eV) = 16.2580 Total energy for state 10: -0.40203533 au : 1.0000 S( 1) --> V( 7) amplitude = -0.6443 alpha S( 2) --> V( 5) amplitude = 0.7598 alpha Excited state 11: excitation energy (eV) = 16.3056 Total energy for state 11: -0.40028761 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7099 alpha S( 2) --> V( 6) amplitude = 0.6989 alpha Excited state 12: excitation energy (eV) = 16.3056 Total energy for state 12: -0.40028760 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7099 alpha S( 2) --> V( 7) amplitude = -0.6989 alpha Excited state 13: excitation energy (eV) = 19.5014 Total energy for state 13: -0.28284238 au : 0.8836 S( 1) --> V( 1) amplitude = -0.6213 alpha S( 1) --> V( 3) amplitude = 0.4092 alpha S( 2) --> V( 2) amplitude = 0.6488 alpha Excited state 14: excitation energy (eV) = 19.5078 Total energy for state 14: -0.28260971 au : 0.8835 S( 1) --> V( 2) amplitude = 0.7058 alpha S( 2) --> V( 1) amplitude = -0.5744 alpha S( 2) --> V( 3) amplitude = 0.3934 alpha Excited state 15: excitation energy (eV) = 24.0055 Total energy for state 15: -0.11732244 au : 1.0000 S( 1) --> V( 4) amplitude = -0.7019 alpha S( 2) --> V( 6) amplitude = 0.7121 alpha Excited state 16: excitation energy (eV) = 24.0055 Total energy for state 16: -0.11732244 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7019 alpha S( 2) --> V( 7) amplitude = 0.7121 alpha Excited state 17: excitation energy (eV) = 24.0629 Total energy for state 17: -0.11521097 au : 1.0000 S( 1) --> V( 6) amplitude = 0.7619 alpha S( 2) --> V( 4) amplitude = -0.6475 alpha Excited state 18: excitation energy (eV) = 24.0629 Total energy for state 18: -0.11521097 au : 1.0000 S( 1) --> V( 7) amplitude = 0.7619 alpha S( 2) --> V( 5) amplitude = 0.6475 alpha Excited state 19: excitation energy (eV) = 24.8571 Total energy for state 19: -0.08602482 au : 0.9923 S( 1) --> V( 3) amplitude = 0.4705 alpha S( 2) --> V( 8) amplitude = 0.8730 alpha Excited state 20: excitation energy (eV) = 25.1977 Total energy for state 20: -0.07350959 au : 0.9919 S( 1) --> V( 8) amplitude = 0.8952 alpha S( 2) --> V( 3) amplitude = 0.4248 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.87s System time 0.00s Wall time 1.10s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5101 -0.4900 -- Virtual -- 0.2340 0.2611 0.4098 0.4650 0.4650 0.4918 0.4918 0.6045 1.1078 1.1433 1.7533 1.8062 1.8062 1.8454 1.8454 1.9369 2.0672 2.0672 2.0683 2.0683 2.0684 2.0684 2.0704 2.0704 2.0707 2.1413 3.0258 3.0916 4.3933 4.4135 4.4135 4.4502 4.4502 4.5736 6.0554 6.0554 6.0554 6.0554 6.0554 6.0554 6.0554 6.0554 6.0554 6.0554 6.0554 6.0554 6.0557 6.0564 8.1192 8.1206 8.1206 8.1214 8.1214 8.1214 8.1214 8.1223 8.1223 8.1357 9.6174 9.6629 9.6900 9.6922 9.6922 9.7100 9.7100 9.7660 22.1922 22.6878 -------------------------------------------------------------- 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 -2.6803 XY 0.0000 YY -2.6803 XZ 0.0000 YZ 0.0000 ZZ -2.7421 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 -3.3395 XXXY 0.0000 XXYY -1.1132 XYYY 0.0000 YYYY -3.3395 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.7983 XYZZ 0.0000 YYZZ -7.7983 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -43.6310 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:45:132021FriJan2216:45:132021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.15\\HF=-0.999507037\\@ Total job time: 3.34s(wall), 2.91s(cpu) Fri Jan 22 16:45:13 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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