Running Job 1 of 1 h2_3,60.inp qchem h2_3,60.inp_39368.0 /mnt/beegfs/tmpdir/qchem39368/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,60.inp_39368.0 /mnt/beegfs/tmpdir/qchem39368/ 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 3 11:50:51 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem39368// 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 3.60 $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 -1.8000000000 2 H 0.0000000000 0.0000000000 1.8000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.14699367 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) 3.600000 A cutoff of 1.0D-12 yielded 190 shell pairs There are 2245 function pairs Smallest overlap matrix eigenvalue = 1.79E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000007 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 0.0906705084 7.54e-04 2 24.7686452282 2.03e-01 3 24.7083425482 2.03e-01 4 24.7124880410 2.03e-01 5 24.7021142989 2.03e-01 6 24.7007791877 2.03e-01 7 24.7064695593 2.03e-01 8 24.7004567259 2.03e-01 9 24.7105356866 2.03e-01 10 24.7749443819 2.03e-01 11 24.8353908272 2.03e-01 12 24.9107605533 2.03e-01 13 24.9466155591 2.03e-01 14 24.9995704461 2.03e-01 15 25.0471559323 2.03e-01 16 25.0407085842 2.03e-01 17 -0.9810699312 2.35e-03 18 -0.9992205732 3.75e-04 19 -0.9997862291 5.15e-05 20 -0.9997964703 5.29e-06 21 -0.9997967062 3.05e-07 22 -0.9997967070 1.97e-08 23 -0.9997967070 2.92e-09 24 -0.9997967070 5.22e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.69s wall 3.00s = 2.000000000 SCF energy in the final basis set = -0.9997967070 Total energy in the final basis set = -0.9997967070 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 0.088465 0.008241 2 0 20 0.005897 0.000599 3 2 18 0.000205 0.000023 4 20 0 0.000002 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.0063 Total energy for state 1: -1.00002775 au : 0.0000 S( 1) --> S( 2) amplitude = 0.6157 alpha S( 1) --> V( 2) amplitude = -0.2889 alpha S( 2) --> S( 1) amplitude = 0.6396 alpha S( 2) --> V( 1) amplitude = 0.3350 alpha Excited state 2: excitation energy (eV) = -0.0000 Total energy for state 2: -0.99979671 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6206 alpha S( 1) --> V( 1) amplitude = 0.3272 alpha S( 2) --> S( 2) amplitude = 0.6357 alpha S( 2) --> V( 2) amplitude = -0.2958 alpha Excited state 3: excitation energy (eV) = 10.6398 Total energy for state 3: -0.60879219 au : 0.3180 S( 1) --> S( 2) amplitude = -0.5881 alpha S( 1) --> V( 2) amplitude = 0.1590 alpha S( 2) --> S( 1) amplitude = 0.7570 alpha S( 2) --> V( 1) amplitude = -0.2130 alpha Excited state 4: excitation energy (eV) = 10.6534 Total energy for state 4: -0.60829282 au : 0.2974 S( 1) --> S( 1) amplitude = 0.7686 alpha S( 1) --> V( 1) amplitude = -0.1788 alpha S( 2) --> S( 2) amplitude = -0.5894 alpha Excited state 5: excitation energy (eV) = 12.9235 Total energy for state 5: -0.52486541 au : 0.9355 S( 1) --> V( 1) amplitude = 0.6022 alpha S( 2) --> S( 2) amplitude = -0.4869 alpha S( 2) --> V( 2) amplitude = -0.5811 alpha Excited state 6: excitation energy (eV) = 12.9596 Total energy for state 6: -0.52353927 au : 0.9075 S( 1) --> S( 2) amplitude = -0.5147 alpha S( 1) --> V( 2) amplitude = -0.5412 alpha S( 2) --> V( 1) amplitude = 0.6214 alpha Excited state 7: excitation energy (eV) = 16.0399 Total energy for state 7: -0.41033966 au : 0.9289 S( 1) --> V( 2) amplitude = 0.3451 alpha S( 1) --> V( 8) amplitude = -0.5174 alpha S( 2) --> V( 1) amplitude = 0.3586 alpha S( 2) --> V( 3) amplitude = 0.6834 alpha Excited state 8: excitation energy (eV) = 16.1168 Total energy for state 8: -0.40751538 au : 0.9224 S( 1) --> V( 1) amplitude = 0.3801 alpha S( 1) --> V( 3) amplitude = 0.6591 alpha S( 2) --> V( 2) amplitude = 0.3351 alpha S( 2) --> V( 8) amplitude = -0.5378 alpha Excited state 9: excitation energy (eV) = 16.3008 Total energy for state 9: -0.40075264 au : 1.0000 S( 1) --> V( 6) amplitude = 0.6821 alpha S( 2) --> V( 4) amplitude = 0.7260 alpha Excited state 10: excitation energy (eV) = 16.3008 Total energy for state 10: -0.40075264 au : 1.0000 S( 1) --> V( 7) amplitude = 0.6821 alpha S( 2) --> V( 5) amplitude = 0.7260 alpha Excited state 11: excitation energy (eV) = 16.3079 Total energy for state 11: -0.40049117 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7006 alpha S( 2) --> V( 6) amplitude = 0.7082 alpha Excited state 12: excitation energy (eV) = 16.3079 Total energy for state 12: -0.40049117 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7006 alpha S( 2) --> V( 7) amplitude = 0.7082 alpha Excited state 13: excitation energy (eV) = 20.0055 Total energy for state 13: -0.26460784 au : 0.8623 S( 1) --> V( 1) amplitude = 0.5681 alpha S( 1) --> V( 3) amplitude = -0.4139 alpha S( 2) --> V( 2) amplitude = 0.6493 alpha S( 2) --> V( 8) amplitude = 0.2843 alpha Excited state 14: excitation energy (eV) = 20.0337 Total energy for state 14: -0.26357329 au : 0.8637 S( 1) --> V( 2) amplitude = 0.6764 alpha S( 1) --> V( 8) amplitude = 0.2618 alpha S( 2) --> V( 1) amplitude = 0.5437 alpha S( 2) --> V( 3) amplitude = -0.4178 alpha Excited state 15: excitation energy (eV) = 24.5260 Total energy for state 15: -0.09848296 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7110 alpha S( 2) --> V( 6) amplitude = -0.7031 alpha Excited state 16: excitation energy (eV) = 24.5260 Total energy for state 16: -0.09848296 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7110 alpha S( 2) --> V( 7) amplitude = -0.7031 alpha Excited state 17: excitation energy (eV) = 24.5346 Total energy for state 17: -0.09816772 au : 1.0000 S( 1) --> V( 6) amplitude = 0.7285 alpha S( 2) --> V( 4) amplitude = -0.6850 alpha Excited state 18: excitation energy (eV) = 24.5346 Total energy for state 18: -0.09816772 au : 1.0000 S( 1) --> V( 7) amplitude = 0.7285 alpha S( 2) --> V( 5) amplitude = -0.6850 alpha Excited state 19: excitation energy (eV) = 24.5961 Total energy for state 19: -0.09590846 au : 0.9955 S( 1) --> V( 3) amplitude = 0.5998 alpha S( 2) --> V( 8) amplitude = 0.7829 alpha Excited state 20: excitation energy (eV) = 24.6700 Total energy for state 20: -0.09319052 au : 0.9950 S( 1) --> V( 8) amplitude = 0.8038 alpha S( 2) --> V( 3) amplitude = 0.5707 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.76s System time 0.00s Wall time 1.48s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5049 -0.4950 -- Virtual -- 0.2222 0.2633 0.4489 0.4742 0.4742 0.4826 0.4826 0.5398 1.1259 1.1306 1.7731 1.8188 1.8188 1.8325 1.8325 1.9098 2.0681 2.0681 2.0682 2.0682 2.0682 2.0682 2.0683 2.0683 2.0698 2.0763 3.0514 3.0660 4.3800 4.4240 4.4240 4.4379 4.4379 4.5188 6.0551 6.0551 6.0552 6.0552 6.0552 6.0552 6.0552 6.0552 6.0552 6.0552 6.0552 6.0552 6.0552 6.0553 8.1210 8.1210 8.1211 8.1211 8.1211 8.1211 8.1211 8.1211 8.1218 8.1235 9.6372 9.6439 9.6751 9.6970 9.6970 9.7038 9.7038 9.7453 22.3429 22.5230 -------------------------------------------------------------- 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 -2.6854 XY 0.0000 YY -2.6854 XZ 0.0000 YZ 0.0000 ZZ -2.7065 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 -3.3531 XXXY 0.0000 XXYY -1.1177 XYYY 0.0000 YYYY -3.3531 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -9.8307 XYZZ 0.0000 YYZZ -9.8307 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -55.7141 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:50:562020ThuDec311:50:562020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.6\\HF=-0.999796707\\@ Total job time: 4.72s(wall), 2.57s(cpu) Thu Dec 3 11:50:56 2020 ************************************************************* * * * Thank you very much for using Q-Chem. 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