Running Job 1 of 1 CBD_sf_td_M11_6_31G_d.inp qchem CBD_sf_td_M11_6_31G_d.inp_37342.0 /mnt/beegfs/tmpdir/qchem37342/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_M11_6_31G_d.inp_37342.0 /mnt/beegfs/tmpdir/qchem37342/ 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 Tue Mar 2 12:01:37 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem37342// 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: 30 NElect 28 Mult 3 Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment SF-M11 $end $molecule 0 3 C -0.78248546 -0.67208001 0.00000000 C 0.78248546 -0.67208001 0.00000000 C -0.78248546 0.67208001 0.00000000 C 0.78248546 0.67208001 0.00000000 H -1.54227765 -1.43404123 -0.00000000 H 1.54227765 -1.43404123 0.00000000 H -1.54227765 1.43404123 0.00000000 H 1.54227765 1.43404123 -0.00000000 $end $rem JOBTYPE = sp METHOD = M11 BASIS = 6-31+G* PURECART = 1111 SCF_CONVERGENCE = 9 THRESH = 12 MAX_SCF_CYCLES = 100 MAX_CIS_CYCLES = 100 SPIN_FLIP = TRUE UNRESTRICTED = TRUE CIS_N_ROOTS = 8 CIS_SINGLETS = TRUE CIS_TRIPLETS = TRUE RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 0.7824854600 0.6720800100 -0.0000000000 2 C -0.7824854600 0.6720800100 0.0000000000 3 C 0.7824854600 -0.6720800100 -0.0000000000 4 C -0.7824854600 -0.6720800100 0.0000000000 5 H 1.5422776500 1.4340412300 -0.0000000000 6 H -1.5422776500 1.4340412300 0.0000000000 7 H 1.5422776500 -1.4340412300 -0.0000000000 8 H -1.5422776500 -1.4340412300 0.0000000000 ---------------------------------------------------------------- Molecular Point Group D2h NOp = 8 Largest Abelian Subgroup D2h NOp = 8 Nuclear Repulsion Energy = 98.83857161 hartrees There are 15 alpha and 13 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 6-31+G(d) There are 28 shells and 80 basis functions Total QAlloc Memory Limit 5000 MB Mega-Array Size 188 MB MEM_STATIC part 192 MB Distance Matrix (Angstroms) C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) C ( 2) 1.564971 C ( 3) 1.344160 2.062983 C ( 4) 2.062983 1.344160 1.564971 H ( 5) 1.076043 2.446448 2.238980 3.136920 H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 H ( 7) H ( 8) 3.084555 A cutoff of 1.0D-12 yielded 406 shell pairs There are 3352 function pairs ( 3702 Cartesian) Smallest overlap matrix eigenvalue = 2.41E-05 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000022 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 28.000000 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: 0.4280 Hartree-Fock + 1.0000 M11 + LR-HF Correlation: 1.0000 M11 Using SG-3 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 -155.7457383296 4.01e-02 2 -154.5004172976 2.19e-03 3 -154.5173729511 1.07e-03 4 -154.5212110863 2.64e-04 5 -154.5215152595 2.35e-05 6 -154.5215199763 5.28e-06 7 -154.5215202199 1.28e-06 8 -154.5215202357 2.89e-07 9 -154.5215202362 4.78e-08 10 -154.5215202367 9.59e-09 11 -154.5215202366 1.63e-09 12 -154.5215202364 2.23e-10 Convergence criterion met --------------------------------------- SCF time: CPU 32.64s wall 32.00s = 2.003904706 SCF energy in the final basis set = -154.5215202364 Total energy in the final basis set = -154.5215202364 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 8 0.008152 0.001665 2 0 8 0.002271 0.000397 3 0 8 0.003745 0.003098 4 0 8 0.001050 0.000841 5 2 6 0.000288 0.000191 6 3 5 0.000103 0.000066 7 6 2 0.000052 0.000043 8 6 2 0.000020 0.000015 9 7 1 0.000008 0.000004 10 8 0 0.000005 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -1.6026 Total energy for state 1: -154.58041405 au : 0.0247 S( 2) --> S( 1) amplitude = 0.9586 alpha S( 2) --> V( 7) amplitude = -0.2136 alpha Excited state 2: excitation energy (eV) = -0.0363 Total energy for state 2: -154.52285323 au : 2.0082 S( 1) --> S( 1) amplitude = 0.6777 alpha S( 1) --> V( 7) amplitude = -0.1661 alpha S( 2) --> V( 2) amplitude = -0.6414 alpha S( 2) --> V( 11) amplitude = 0.3140 alpha Excited state 3: excitation energy (eV) = 1.0842 Total energy for state 3: -154.48167625 au : 0.0185 S( 1) --> S( 1) amplitude = 0.6977 alpha S( 2) --> V( 2) amplitude = 0.6557 alpha S( 2) --> V( 11) amplitude = -0.2461 alpha Excited state 4: excitation energy (eV) = 2.6893 Total energy for state 4: -154.42269129 au : 0.0416 S( 1) --> V( 2) amplitude = -0.8871 alpha S( 1) --> V( 11) amplitude = 0.4074 alpha S( 2) --> S( 1) amplitude = -0.1782 alpha Excited state 5: excitation energy (eV) = 3.1350 Total energy for state 5: -154.40631103 au : 1.0088 S( 2) --> V( 3) amplitude = 0.9822 alpha Excited state 6: excitation energy (eV) = 3.1969 Total energy for state 6: -154.40403484 au : 1.0099 S( 2) --> S( 2) amplitude = 0.9825 alpha Excited state 7: excitation energy (eV) = 3.2044 Total energy for state 7: -154.40375907 au : 1.0068 S( 2) --> V( 1) amplitude = 0.9565 alpha S( 2) --> V( 17) amplitude = 0.1842 alpha Excited state 8: excitation energy (eV) = 3.6370 Total energy for state 8: -154.38786437 au : 1.0067 S( 2) --> V( 5) amplitude = 0.9964 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 6.28s System time 0.00s Wall time 6.80s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -10.463 -10.463 -10.463 -10.462 -1.033 -0.826 -0.752 -0.651 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.646 -0.516 -0.512 -0.510 -0.429 -0.322 -0.238 2 B1g 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g -- Virtual -- 0.033 0.039 0.044 0.052 0.097 0.100 0.105 0.116 4 B3u 4 B2u 5 Ag 3 B1g 6 Ag 2 B1u 1 Au 5 B3u 0.120 0.122 0.137 0.144 0.166 0.189 0.215 0.222 2 B2g 5 B2u 2 B3g 7 Ag 4 B1g 2 Au 6 B3u 6 B2u 0.237 0.253 0.279 0.318 0.338 0.351 0.415 0.416 7 B3u 5 B1g 8 Ag 6 B1g 7 B2u 8 B3u 7 B1g 8 B2u 0.658 0.680 0.752 0.755 0.761 0.779 0.783 0.823 9 Ag 8 B1g 3 B1u 9 B3u 3 B2g 10 Ag 3 B3g 3 Au 0.856 0.915 0.934 0.956 0.999 1.035 1.085 1.119 9 B2u 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u 11 B3u 12 Ag 1.144 1.282 1.311 1.370 1.384 1.462 1.612 1.670 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u 4 B2g 4 B3g 1.712 1.734 1.839 1.985 2.106 2.112 2.171 2.331 12 B1g 13 Ag 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au 2.389 2.486 2.529 2.581 2.643 2.723 2.823 3.052 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g 3.099 15 B1g Beta MOs, Unrestricted -- Occupied -- -10.454 -10.454 -10.454 -10.453 -1.006 -0.791 -0.722 -0.639 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.627 -0.498 -0.492 -0.420 -0.413 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u -- Virtual -- -0.032 0.020 0.021 0.022 0.025 0.041 0.064 0.077 1 B2g 4 B2u 4 B3u 1 B3g 5 Ag 3 B1g 2 B1u 6 Ag 0.091 0.094 0.101 0.106 0.119 0.132 0.152 0.194 2 B2g 1 Au 5 B3u 5 B2u 2 B3g 7 Ag 4 B1g 6 B3u 0.200 0.230 0.241 0.247 0.270 0.309 0.337 0.344 6 B2u 5 B1g 7 B3u 2 Au 8 Ag 6 B1g 7 B2u 8 B3u 0.411 0.414 0.661 0.684 0.750 0.775 0.796 0.808 7 B1g 8 B2u 9 Ag 8 B1g 9 B3u 10 Ag 3 B1u 3 B2g 0.834 0.842 0.870 0.920 0.922 0.950 0.984 1.017 3 B3g 9 B2u 3 Au 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u 1.090 1.109 1.150 1.279 1.286 1.365 1.407 1.490 11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u 1.633 1.693 1.704 1.719 1.833 2.015 2.108 2.135 4 B2g 4 B3g 13 Ag 12 B1g 14 Ag 13 B2u 13 B3u 5 B2g 2.201 2.367 2.419 2.459 2.531 2.552 2.647 2.763 15 Ag 4 Au 5 B3g 14 B3u 14 B2u 5 Au 15 B3u 13 B1g 2.801 2.962 3.082 15 B2u 14 B1g 15 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.212026 0.530103 2 C -0.212026 0.530103 3 C -0.212026 0.530103 4 C -0.212026 0.530103 5 H 0.212026 -0.030103 6 H 0.212026 -0.030103 7 H 0.212026 -0.030103 8 H 0.212026 -0.030103 -------------------------------------------------------- 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 -20.5830 XY -0.0000 YY -22.4523 XZ -0.0000 YZ 0.0000 ZZ -27.5481 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 -134.1871 XXXY 0.0000 XXYY -32.3946 XYYY 0.0000 YYYY -116.9177 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -32.9491 XYZZ -0.0000 YYZZ -30.3412 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -36.2160 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\TueMar212:02:172021TueMar212:02:172021\0\\#,ProcedureUnspecified,6-31+G*,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\\@ Total job time: 39.80s(wall), 39.03s(cpu) Tue Mar 2 12:02:17 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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