Running Job 1 of 1 6-31+G_d/CBD_sf_td_m06_2x_6_31G_d.inp qchem 6-31+G_d/CBD_sf_td_m06_2x_6_31G_d.inp_16289.0 /mnt/beegfs/tmpdir/qchem16289/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_td_m06_2x_6_31G_d.inp_16289.0 /mnt/beegfs/tmpdir/qchem16289/ 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 Mon Feb 1 09:57:44 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem16289// 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-M06-2X $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 = M06-2X BASIS = 6-31+G* SCF_CONVERGENCE = 9 THRESH = 12 PURECART = 1111 MAX_SCF_CYCLES = 100 MAX_CIS_CYCLES = 100 SPIN_FLIP = TRUE UNRESTRICTED = TRUE CIS_N_ROOTS = 20 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: 0.5400 Hartree-Fock + 1.0000 M06-2X Correlation: 1.0000 M06-2X 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 -155.6808274339 4.04e-02 2 -154.5236869118 2.65e-03 3 -154.5374122792 2.03e-03 4 -154.5518353293 2.03e-04 5 -154.5520318749 3.27e-05 6 -154.5520384158 1.01e-05 7 -154.5520393316 2.04e-06 8 -154.5520393685 3.61e-07 9 -154.5520393693 4.54e-08 10 -154.5520393692 5.39e-09 11 -154.5520393694 5.26e-10 Convergence criterion met --------------------------------------- SCF time: CPU 29.86s wall 30.00s = 2.004308023 SCF energy in the final basis set = -154.5520393694 Total energy in the final basis set = -154.5520393694 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 20 0.017879 0.001522 2 0 20 0.004322 0.000952 3 0 20 0.002742 0.001350 4 1 19 0.001280 0.000690 5 9 11 0.001927 0.001049 6 14 6 0.000402 0.000240 7 16 4 0.000081 0.000042 8 18 2 0.000019 0.000006 9 20 0 0.000009 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -1.9337 Total energy for state 1: -154.62310192 au : 0.0281 S( 1) --> S( 2) amplitude = -0.1712 alpha S( 2) --> S( 1) amplitude = 0.9676 alpha Excited state 2: excitation energy (eV) = -0.4566 Total energy for state 2: -154.56881791 au : 2.0115 S( 1) --> S( 1) amplitude = 0.6967 alpha S( 2) --> S( 2) amplitude = -0.6814 alpha S( 2) --> V( 12) amplitude = -0.1851 alpha Excited state 3: excitation energy (eV) = 0.9015 Total energy for state 3: -154.51891075 au : 0.0135 S( 1) --> S( 1) amplitude = 0.7007 alpha S( 2) --> S( 2) amplitude = 0.6978 alpha Excited state 4: excitation energy (eV) = 2.4444 Total energy for state 4: -154.46220915 au : 0.0388 S( 1) --> S( 2) amplitude = 0.9442 alpha S( 1) --> V( 12) amplitude = 0.2265 alpha S( 2) --> S( 1) amplitude = 0.2021 alpha Excited state 5: excitation energy (eV) = 3.4841 Total energy for state 5: -154.42400083 au : 1.0073 S( 2) --> V( 1) amplitude = 0.9664 alpha S( 2) --> V( 7) amplitude = 0.2191 alpha Excited state 6: excitation energy (eV) = 3.4856 Total energy for state 6: -154.42394466 au : 1.0134 D( 13) --> S( 1) amplitude = 0.7296 S( 2) --> V( 2) amplitude = -0.6175 alpha S( 2) --> V( 18) amplitude = -0.1919 alpha Excited state 7: excitation energy (eV) = 3.6541 Total energy for state 7: -154.41775349 au : 1.0099 D( 13) --> S( 1) amplitude = 0.6525 S( 2) --> V( 2) amplitude = 0.7264 alpha Excited state 8: excitation energy (eV) = 3.7873 Total energy for state 8: -154.41286039 au : 1.0068 D( 12) --> S( 1) amplitude = -0.6019 S( 2) --> V( 9) amplitude = 0.6294 alpha S( 2) --> V( 16) amplitude = 0.4617 alpha Excited state 9: excitation energy (eV) = 3.8074 Total energy for state 9: -154.41211820 au : 1.0081 S( 2) --> V( 3) amplitude = 0.9836 alpha Excited state 10: excitation energy (eV) = 4.0862 Total energy for state 10: -154.40187385 au : 1.0057 S( 2) --> V( 5) amplitude = 0.9904 alpha Excited state 11: excitation energy (eV) = 4.5256 Total energy for state 11: -154.38572726 au : 1.0064 S( 2) --> V( 1) amplitude = -0.2213 alpha S( 2) --> V( 6) amplitude = 0.2931 alpha S( 2) --> V( 7) amplitude = 0.9208 alpha Excited state 12: excitation energy (eV) = 4.6034 Total energy for state 12: -154.38286867 au : 1.0092 S( 2) --> V( 4) amplitude = 0.9693 alpha Excited state 13: excitation energy (eV) = 4.9089 Total energy for state 13: -154.37164147 au : 1.0066 S( 2) --> V( 6) amplitude = 0.9504 alpha S( 2) --> V( 7) amplitude = -0.3034 alpha Excited state 14: excitation energy (eV) = 5.3170 Total energy for state 14: -154.35664445 au : 1.0087 S( 2) --> V( 2) amplitude = -0.2411 alpha S( 2) --> V( 10) amplitude = 0.8573 alpha S( 2) --> V( 18) amplitude = 0.4024 alpha Excited state 15: excitation energy (eV) = 5.3724 Total energy for state 15: -154.35460799 au : 1.0125 D( 10) --> S( 1) amplitude = -0.5104 D( 13) --> S( 2) amplitude = -0.8226 D( 13) --> V( 12) amplitude = -0.2025 Excited state 16: excitation energy (eV) = 5.3808 Total energy for state 16: -154.35429934 au : 1.0295 D( 11) --> S( 1) amplitude = -0.9721 Excited state 17: excitation energy (eV) = 5.4480 Total energy for state 17: -154.35182852 au : 1.0012 S( 2) --> V( 8) amplitude = 0.9858 alpha Excited state 18: excitation energy (eV) = 5.6752 Total energy for state 18: -154.34347860 au : 1.0038 S( 2) --> S( 2) amplitude = -0.2182 alpha S( 2) --> V( 12) amplitude = 0.9675 alpha Excited state 19: excitation energy (eV) = 5.7319 Total energy for state 19: -154.34139643 au : 1.0038 D( 12) --> S( 1) amplitude = 0.6728 S( 1) --> V( 5) amplitude = -0.2794 alpha S( 2) --> V( 9) amplitude = 0.6719 alpha Excited state 20: excitation energy (eV) = 5.7459 Total energy for state 20: -154.34088089 au : 1.0106 S( 1) --> V( 1) amplitude = 0.9545 alpha S( 1) --> V( 7) amplitude = 0.2339 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 4.22s System time 0.00s Wall time 5.46s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -10.568 -10.568 -10.568 -10.567 -0.993 -0.781 -0.705 -0.605 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.600 -0.470 -0.467 -0.459 -0.386 -0.274 -0.190 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g -- Virtual -- 0.032 0.039 0.040 0.054 0.079 0.093 0.093 0.109 4 B3u 4 B2u 5 Ag 3 B1g 1 Au 6 Ag 2 B1u 5 B3u 0.116 0.119 0.122 0.138 0.168 0.179 0.190 0.205 7 Ag 2 B2g 5 B2u 2 B3g 4 B1g 2 Au 6 B3u 6 B2u 0.207 0.231 0.240 0.294 0.297 0.311 0.370 0.373 7 B3u 5 B1g 8 Ag 6 B1g 7 B2u 8 B3u 7 B1g 8 B2u 0.616 0.636 0.708 0.712 0.721 0.729 0.747 0.787 9 Ag 8 B1g 9 B3u 3 B1u 3 B2g 10 Ag 3 B3g 3 Au 0.808 0.874 0.886 0.909 0.960 0.983 1.048 1.060 9 B2u 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u 11 B3u 12 Ag 1.103 1.222 1.254 1.317 1.317 1.392 1.539 1.599 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u 4 B2g 4 B3g 1.654 1.658 1.767 1.923 2.038 2.040 2.102 2.266 13 Ag 12 B1g 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au 2.315 2.402 2.450 2.492 2.565 2.658 2.742 2.928 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g 3.040 15 B1g Beta MOs, Unrestricted -- Occupied -- -10.565 -10.565 -10.564 -10.564 -0.970 -0.756 -0.683 -0.591 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.587 -0.459 -0.447 -0.376 -0.373 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u -- Virtual -- -0.076 -0.013 0.031 0.033 0.037 0.060 0.062 0.080 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 0.093 0.104 0.106 0.110 0.120 0.123 0.170 0.171 7 Ag 2 B2g 1 Au 5 B3u 5 B2u 2 B3g 6 B3u 4 B1g 0.173 0.215 0.216 0.216 0.247 0.287 0.306 0.321 6 B2u 2 Au 5 B1g 7 B3u 8 Ag 6 B1g 7 B2u 8 B3u 0.386 0.386 0.623 0.652 0.716 0.734 0.748 0.754 8 B2u 7 B1g 9 Ag 8 B1g 9 B3u 10 Ag 3 B1u 3 B2g 0.782 0.815 0.823 0.888 0.901 0.925 0.979 0.999 3 B3g 3 Au 9 B2u 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u 1.059 1.081 1.122 1.244 1.271 1.331 1.361 1.444 11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u 1.589 1.644 1.684 1.688 1.797 1.956 2.077 2.077 4 B2g 4 B3g 12 B1g 13 Ag 14 Ag 13 B2u 13 B3u 5 B2g 2.134 2.306 2.360 2.444 2.497 2.544 2.608 2.695 15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 2.791 2.995 3.079 15 B2u 14 B1g 15 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.219349 0.527523 2 C -0.219349 0.527523 3 C -0.219349 0.527523 4 C -0.219349 0.527523 5 H 0.219349 -0.027523 6 H 0.219349 -0.027523 7 H 0.219349 -0.027523 8 H 0.219349 -0.027523 -------------------------------------------------------- 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 -20.8431 XY 0.0000 YY -22.7407 XZ -0.0000 YZ 0.0000 ZZ -27.7743 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 -135.6734 XXXY 0.0000 XXYY -33.2603 XYYY 0.0000 YYYY -118.4216 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -33.5454 XYZZ -0.0000 YYZZ -31.0056 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -37.7736 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\MonFeb109:58:202021MonFeb109:58:202021\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: 35.63s(wall), 34.19s(cpu) Mon Feb 1 09:58:20 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************