Running Job 1 of 1 h2_3.20.inp qchem h2_3.20.inp_503.0 /mnt/beegfs/tmpdir/qchem503/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.20.inp_503.0 /mnt/beegfs/tmpdir/qchem503/ 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 16:45:13 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem503// 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 3.20 $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 -1.6000000000 2 H 0.0000000000 0.0000000000 1.6000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.16536788 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) 3.200000 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 0.1074527181 7.70e-04 2 24.7504095269 2.03e-01 3 24.6903007072 2.03e-01 4 24.6944108196 2.03e-01 5 24.6840249972 2.03e-01 6 24.6831155327 2.03e-01 7 24.6876709220 2.03e-01 8 24.6825713356 2.03e-01 9 24.6733248227 2.03e-01 10 24.7499230092 2.03e-01 11 24.7932783096 2.03e-01 12 24.8171784085 2.03e-01 13 24.9559084309 2.03e-01 14 24.9781718005 2.03e-01 15 25.0143839597 2.03e-01 16 25.0683619528 2.03e-01 17 -0.9811680973 2.28e-03 18 -0.9988525385 4.08e-04 19 -0.9995442246 5.67e-05 20 -0.9995607485 8.30e-06 21 -0.9995613646 1.50e-07 22 -0.9995613648 1.67e-08 23 -0.9995613648 3.81e-09 24 -0.9995613648 5.04e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.90s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9995613648 Total energy in the final basis set = -0.9995613648 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 0.091115 0.008268 2 0 20 0.006089 0.000599 3 2 18 0.000238 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) = -0.0220 Total energy for state 1: -1.00037138 au : 0.0001 S( 1) --> S( 2) amplitude = -0.5964 alpha S( 1) --> V( 2) amplitude = -0.2902 alpha S( 2) --> S( 1) amplitude = 0.6616 alpha S( 2) --> V( 1) amplitude = -0.3295 alpha Excited state 2: excitation energy (eV) = 0.0000 Total energy for state 2: -0.99956136 au : 2.0000 S( 1) --> S( 1) amplitude = -0.6267 alpha S( 1) --> V( 1) amplitude = 0.3170 alpha S( 2) --> S( 2) amplitude = 0.6331 alpha S( 2) --> V( 2) amplitude = 0.3029 alpha Excited state 3: excitation energy (eV) = 10.2223 Total energy for state 3: -0.62390011 au : 0.2646 S( 1) --> S( 1) amplitude = 0.7528 alpha S( 2) --> S( 2) amplitude = 0.6160 alpha Excited state 4: excitation energy (eV) = 10.2251 Total energy for state 4: -0.62379566 au : 0.2934 S( 1) --> S( 2) amplitude = 0.6181 alpha S( 1) --> V( 2) amplitude = 0.1596 alpha S( 2) --> S( 1) amplitude = 0.7318 alpha S( 2) --> V( 1) amplitude = 0.1934 alpha Excited state 5: excitation energy (eV) = 12.9645 Total energy for state 5: -0.52312352 au : 0.9728 S( 1) --> S( 1) amplitude = 0.1800 alpha S( 1) --> V( 1) amplitude = 0.5819 alpha S( 2) --> S( 2) amplitude = -0.4422 alpha S( 2) --> V( 2) amplitude = 0.6229 alpha Excited state 6: excitation energy (eV) = 13.0412 Total energy for state 6: -0.52030662 au : 0.9360 S( 1) --> S( 2) amplitude = -0.4883 alpha S( 1) --> V( 2) amplitude = 0.5532 alpha S( 2) --> V( 1) amplitude = 0.6233 alpha S( 2) --> V( 3) amplitude = -0.1510 alpha Excited state 7: excitation energy (eV) = 15.9396 Total energy for state 7: -0.41379193 au : 0.9091 S( 1) --> V( 2) amplitude = -0.2730 alpha S( 1) --> V( 8) amplitude = -0.4280 alpha S( 2) --> V( 1) amplitude = 0.3419 alpha S( 2) --> V( 3) amplitude = 0.7721 alpha Excited state 8: excitation energy (eV) = 16.1881 Total energy for state 8: -0.40465987 au : 0.9007 S( 1) --> V( 1) amplitude = 0.3800 alpha S( 1) --> V( 3) amplitude = 0.7374 alpha S( 2) --> V( 2) amplitude = -0.2613 alpha S( 2) --> V( 8) amplitude = -0.4604 alpha Excited state 9: excitation energy (eV) = 16.2670 Total energy for state 9: -0.40175943 au : 1.0000 S( 1) --> V( 6) amplitude = 0.6503 alpha S( 2) --> V( 4) amplitude = 0.7546 alpha Excited state 10: excitation energy (eV) = 16.2670 Total energy for state 10: -0.40175943 au : 1.0000 S( 1) --> V( 7) amplitude = 0.6503 alpha S( 2) --> V( 5) amplitude = 0.7546 alpha Excited state 11: excitation energy (eV) = 16.3061 Total energy for state 11: -0.40032237 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7081 alpha S( 2) --> V( 6) amplitude = 0.7006 alpha Excited state 12: excitation energy (eV) = 16.3061 Total energy for state 12: -0.40032237 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7081 alpha S( 2) --> V( 7) amplitude = 0.7006 alpha Excited state 13: excitation energy (eV) = 19.5853 Total energy for state 13: -0.27981632 au : 0.8823 S( 1) --> V( 1) amplitude = -0.6071 alpha S( 1) --> V( 3) amplitude = 0.4253 alpha S( 2) --> V( 2) amplitude = 0.6476 alpha S( 2) --> V( 8) amplitude = -0.1612 alpha Excited state 14: excitation energy (eV) = 19.5919 Total energy for state 14: -0.27957364 au : 0.8824 S( 1) --> V( 2) amplitude = 0.7003 alpha S( 2) --> V( 1) amplitude = -0.5643 alpha S( 2) --> V( 3) amplitude = 0.4121 alpha Excited state 15: excitation energy (eV) = 24.0694 Total energy for state 15: -0.11502634 au : 1.0000 S( 1) --> V( 4) amplitude = -0.7037 alpha S( 2) --> V( 6) amplitude = 0.7104 alpha Excited state 16: excitation energy (eV) = 24.0694 Total energy for state 16: -0.11502633 au : 1.0000 S( 1) --> V( 5) amplitude = -0.7037 alpha S( 2) --> V( 7) amplitude = 0.7104 alpha Excited state 17: excitation energy (eV) = 24.1167 Total energy for state 17: -0.11329069 au : 1.0000 S( 1) --> V( 6) amplitude = 0.7567 alpha S( 2) --> V( 4) amplitude = -0.6535 alpha Excited state 18: excitation energy (eV) = 24.1167 Total energy for state 18: -0.11329069 au : 1.0000 S( 1) --> V( 7) amplitude = 0.7567 alpha S( 2) --> V( 5) amplitude = -0.6535 alpha Excited state 19: excitation energy (eV) = 24.7967 Total energy for state 19: -0.08829812 au : 0.9925 S( 1) --> V( 3) amplitude = 0.4841 alpha S( 2) --> V( 8) amplitude = 0.8648 alpha Excited state 20: excitation energy (eV) = 25.0945 Total energy for state 20: -0.07735538 au : 0.9920 S( 1) --> V( 8) amplitude = 0.8872 alpha S( 2) --> V( 3) amplitude = 0.4398 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.88s System time 0.00s Wall time 1.23s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5093 -0.4907 -- Virtual -- 0.2326 0.2613 0.4141 0.4664 0.4664 0.4903 0.4903 0.5964 1.1119 1.1403 1.7513 1.8079 1.8079 1.8436 1.8436 1.9403 2.0675 2.0675 2.0683 2.0683 2.0684 2.0684 2.0698 2.0698 2.0706 2.1274 3.0277 3.0887 4.3851 4.4146 4.4146 4.4487 4.4487 4.5722 6.0553 6.0553 6.0553 6.0553 6.0553 6.0553 6.0553 6.0553 6.0554 6.0554 6.0554 6.0554 6.0556 6.0561 8.1199 8.1208 8.1208 8.1213 8.1213 8.1214 8.1214 8.1220 8.1220 8.1328 9.6185 9.6609 9.6853 9.6927 9.6927 9.7092 9.7092 9.7662 22.1952 22.6805 -------------------------------------------------------------- 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 -2.6812 XY -0.0000 YY -2.6812 XZ 0.0000 YZ -0.0000 ZZ -2.7365 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 -3.3420 XXXY -0.0000 XXYY -1.1140 XYYY -0.0000 YYYY -3.3420 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -8.0103 XYZZ -0.0000 YYZZ -8.0103 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -44.8872 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:45:172021FriJan2216:45:172021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.2\\HF=-0.999561365\\@ Total job time: 3.76s(wall), 2.90s(cpu) Fri Jan 22 16:45:17 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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