Running Job 1 of 1 6-31+G_d/CBD_sf_td_blyp_6_31G_d.inp qchem 6-31+G_d/CBD_sf_td_blyp_6_31G_d.inp_45266.0 /mnt/beegfs/tmpdir/qchem45266/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_td_blyp_6_31G_d.inp_45266.0 /mnt/beegfs/tmpdir/qchem45266/ 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 Jan 25 15:51:03 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem45266// 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-BLYP $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 = BLYP 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: B88 Correlation: LYP Using SG-1 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 -155.2449136231 3.91e-02 2 -154.4698365960 4.93e-03 3 -154.3575455127 7.40e-03 4 -154.5659253726 3.72e-04 5 -154.5663634450 7.34e-05 6 -154.5663835447 1.16e-05 7 -154.5663841933 2.35e-06 8 -154.5663842224 7.16e-07 9 -154.5663842252 1.09e-07 10 -154.5663842254 1.54e-08 11 -154.5663842258 8.11e-10 Convergence criterion met --------------------------------------- SCF time: CPU 3.74s wall 4.00s = 2.003461153 SCF energy in the final basis set = -154.5663842258 Total energy in the final basis set = -154.5663842258 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 20 0 0.000000 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.5536 Total energy for state 1: -154.58672843 au : 0.0065 S( 2) --> S( 1) amplitude = 1.0000 alpha Excited state 2: excitation energy (eV) = 1.2750 Total energy for state 2: -154.51952874 au : 1.0035 S( 2) --> S( 2) amplitude = 1.0000 alpha Excited state 3: excitation energy (eV) = 1.3729 Total energy for state 3: -154.51593258 au : 1.0035 S( 1) --> S( 1) amplitude = 1.0000 alpha Excited state 4: excitation energy (eV) = 3.2015 Total energy for state 4: -154.44873289 au : 0.0109 S( 1) --> S( 2) amplitude = 1.0000 alpha Excited state 5: excitation energy (eV) = 3.4326 Total energy for state 5: -154.44023791 au : 1.0034 S( 2) --> V( 1) amplitude = 1.0000 alpha Excited state 6: excitation energy (eV) = 3.4878 Total energy for state 6: -154.43820955 au : 1.0034 S( 2) --> V( 2) amplitude = 1.0000 alpha Excited state 7: excitation energy (eV) = 3.6707 Total energy for state 7: -154.43148986 au : 1.0034 S( 2) --> V( 3) amplitude = 1.0000 alpha Excited state 8: excitation energy (eV) = 3.9386 Total energy for state 8: -154.42164278 au : 1.0064 D( 13) --> S( 1) amplitude = 1.0000 Excited state 9: excitation energy (eV) = 4.1630 Total energy for state 9: -154.41339629 au : 1.0033 S( 2) --> V( 4) amplitude = 1.0000 alpha Excited state 10: excitation energy (eV) = 4.7323 Total energy for state 10: -154.39247644 au : 1.0028 S( 2) --> V( 5) amplitude = 1.0000 alpha Excited state 11: excitation energy (eV) = 4.8666 Total energy for state 11: -154.38753935 au : 1.0035 S( 2) --> V( 6) amplitude = 1.0000 alpha Excited state 12: excitation energy (eV) = 4.9918 Total energy for state 12: -154.38293887 au : 1.0035 S( 2) --> V( 7) amplitude = 1.0000 alpha Excited state 13: excitation energy (eV) = 5.1806 Total energy for state 13: -154.37600022 au : 1.0034 S( 2) --> V( 8) amplitude = 1.0000 alpha Excited state 14: excitation energy (eV) = 5.3339 Total energy for state 14: -154.37036790 au : 1.0034 S( 2) --> V( 9) amplitude = 1.0000 alpha Excited state 15: excitation energy (eV) = 5.3591 Total energy for state 15: -154.36944205 au : 1.0034 S( 1) --> V( 1) amplitude = 1.0000 alpha Excited state 16: excitation energy (eV) = 5.4143 Total energy for state 16: -154.36741370 au : 1.0034 S( 1) --> V( 2) amplitude = 1.0000 alpha Excited state 17: excitation energy (eV) = 5.4827 Total energy for state 17: -154.36489895 au : 1.0055 D( 12) --> S( 1) amplitude = 1.0000 Excited state 18: excitation energy (eV) = 5.5971 Total energy for state 18: -154.36069401 au : 1.0034 S( 1) --> V( 3) amplitude = 1.0000 alpha Excited state 19: excitation energy (eV) = 5.7000 Total energy for state 19: -154.35691403 au : 1.0007 S( 2) --> V( 10) amplitude = 1.0000 alpha Excited state 20: excitation energy (eV) = 5.7576 Total energy for state 20: -154.35479736 au : 1.0065 D( 11) --> S( 1) amplitude = 1.0000 --------------------------------------------------- SETman timing summary (seconds) CPU time 0.06s System time 0.00s Wall time 0.45s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -9.942 -9.942 -9.942 -9.942 -0.800 -0.617 -0.552 -0.470 1 B3u 1 Ag 1 B1g 1 B2u 2 Ag 2 B3u 2 B2u 3 Ag -0.466 -0.355 -0.350 -0.340 -0.283 -0.189 -0.118 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g -- Virtual -- 0.007 0.008 0.017 0.019 0.034 0.051 0.065 0.068 5 Ag 4 B3u 4 B2u 1 Au 3 B1g 2 B1u 6 Ag 7 Ag 0.074 0.085 0.092 0.103 0.139 0.141 0.157 0.162 5 B3u 2 B2g 2 B3g 5 B2u 2 Au 6 B3u 4 B1g 7 B3u 0.165 0.182 0.188 0.226 0.233 0.245 0.294 0.310 6 B2u 5 B1g 8 Ag 7 B2u 6 B1g 8 B3u 7 B1g 8 B2u 0.540 0.545 0.619 0.622 0.634 0.651 0.654 0.690 8 B1g 9 Ag 9 B3u 3 B1u 3 B2g 3 B3g 10 Ag 3 Au 0.704 0.784 0.785 0.810 0.852 0.873 0.970 0.978 9 B2u 9 B1g 11 Ag 10 B3u 10 B1g 10 B2u 11 B3u 12 Ag 1.028 1.129 1.150 1.221 1.225 1.294 1.432 1.499 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u 4 B2g 4 B3g 1.542 1.580 1.655 1.817 1.937 1.941 1.998 2.168 13 Ag 12 B1g 14 Ag 13 B2u 13 B3u 5 B2g 15 Ag 4 Au 2.221 2.298 2.352 2.394 2.480 2.573 2.646 2.852 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g 2.941 15 B1g Beta MOs, Unrestricted -- Occupied -- -9.936 -9.936 -9.935 -9.935 -0.782 -0.597 -0.535 -0.464 1 B3u 1 Ag 1 B1g 1 B2u 2 Ag 2 B3u 2 B2u 3 Ag -0.455 -0.348 -0.339 -0.294 -0.275 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u -- Virtual -- -0.138 -0.071 0.008 0.010 0.017 0.035 0.056 0.061 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 1 Au 0.066 0.073 0.078 0.092 0.103 0.104 0.151 0.157 6 Ag 7 Ag 5 B3u 2 B2g 5 B2u 2 B3g 6 B3u 4 B1g 0.157 0.167 0.171 0.188 0.189 0.238 0.243 0.247 2 Au 7 B3u 6 B2u 5 B1g 8 Ag 7 B2u 6 B1g 8 B3u 0.303 0.316 0.550 0.561 0.625 0.654 0.658 0.668 7 B1g 8 B2u 9 Ag 8 B1g 9 B3u 3 B1u 10 Ag 3 B2g 0.688 0.714 0.726 0.791 0.796 0.818 0.859 0.879 3 B3g 9 B2u 3 Au 9 B1g 11 Ag 10 B3u 10 B1g 10 B2u 0.983 0.986 1.043 1.142 1.159 1.233 1.258 1.331 11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u 1.469 1.535 1.551 1.603 1.671 1.852 1.956 1.980 4 B2g 4 B3g 13 Ag 12 B1g 14 Ag 13 B2u 13 B3u 5 B2g 2.035 2.212 2.263 2.317 2.395 2.402 2.505 2.618 15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 2.669 2.861 2.951 15 B2u 14 B1g 15 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.165378 0.527266 2 C -0.165378 0.527266 3 C -0.165378 0.527266 4 C -0.165378 0.527266 5 H 0.165378 -0.027266 6 H 0.165378 -0.027266 7 H 0.165378 -0.027266 8 H 0.165378 -0.027266 -------------------------------------------------------- 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 -21.4013 XY -0.0000 YY -23.2850 XZ -0.0000 YZ 0.0000 ZZ -27.6781 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 -140.6356 XXXY -0.0000 XXYY -36.6319 XYYY -0.0000 YYYY -123.6595 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -34.4243 XYZZ -0.0000 YYZZ -32.2523 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -39.8351 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\MonJan2515:51:082021MonJan2515:51:082021\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: 4.69s(wall), 3.90s(cpu) Mon Jan 25 15:51:08 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************