Running Job 1 of 1 CBD_sf_td_M11_avdz.inp qchem CBD_sf_td_M11_avdz.inp_33640.0 /mnt/beegfs/tmpdir/qchem33640/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_M11_avdz.inp_33640.0 /mnt/beegfs/tmpdir/qchem33640/ 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 Mar 22 16:58:29 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem33640// 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 0.000000 1.017702 0.000000 C 1.017702 -0.000000 0.000000 C -1.017702 0.000000 0.000000 C -0.000000 -1.017702 0.000000 H 0.000000 2.092429 0.000000 H 2.092429 -0.000000 0.000000 H -0.000000 -2.092429 0.000000 H -2.092429 0.000000 0.000000 $end $rem JOBTYPE = sp METHOD = M11 BASIS = aug-cc-pVDZ 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 1.0177020000 -0.0000000000 0.0000000000 2 C 0.0000000000 1.0177020000 -0.0000000000 3 C -0.0000000000 -1.0177020000 0.0000000000 4 C -1.0177020000 0.0000000000 -0.0000000000 5 H 2.0924290000 -0.0000000000 0.0000000000 6 H 0.0000000000 2.0924290000 -0.0000000000 7 H -2.0924290000 0.0000000000 -0.0000000000 8 H -0.0000000000 -2.0924290000 0.0000000000 ---------------------------------------------------------------- Molecular Point Group D4h NOp = 16 Largest Abelian Subgroup D2h NOp = 8 Nuclear Repulsion Energy = 99.44981958 hartrees There are 15 alpha and 13 beta electrons Requested basis set is aug-cc-pVDZ There are 56 shells and 128 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) 1.439248 C ( 3) 1.439248 2.035404 C ( 4) 2.035404 1.439248 1.439248 H ( 5) 1.074727 2.326795 2.326795 3.110131 H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141 H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141 H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858 H ( 7) H ( 8) 2.959141 A cutoff of 1.0D-12 yielded 1596 shell pairs There are 8396 function pairs ( 9496 Cartesian) Smallest overlap matrix eigenvalue = 1.01E-05 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000023 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 -155.8639367374 2.61e-02 2 -154.5465341776 1.65e-03 3 -154.5669438789 9.28e-04 4 -154.5742036667 1.67e-04 5 -154.5745312528 1.36e-05 6 -154.5745352942 3.18e-06 7 -154.5745355209 7.03e-07 8 -154.5745355319 1.60e-07 9 -154.5745355340 2.09e-08 10 -154.5745355338 3.47e-09 11 -154.5745355334 5.22e-10 Convergence criterion met --------------------------------------- SCF time: CPU 60.28s wall 60.00s = 2.004487379 SCF energy in the final basis set = -154.5745355334 Total energy in the final basis set = -154.5745355334 Spin-flip DFT calculation will be performed CIS energy converged when residual is below 10e- 6 NRoots was altered as: 8 --> 10 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 10 0.008311 0.001588 2 0 10 0.002090 0.000309 3 0 10 0.000478 0.000071 4 0 10 0.000137 0.000029 5 4 6 0.000035 0.000008 6 5 5 0.000017 0.000004 7 6 4 0.000010 0.000002 8 10 0 0.000006 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.1157 Total energy for state 1: -154.57878636 au : 0.0425 S( 1) --> V( 2) amplitude = 0.6427 alpha S( 1) --> V( 9) amplitude = -0.2739 alpha S( 2) --> V( 3) amplitude = -0.6427 alpha S( 2) --> V( 10) amplitude = 0.2739 alpha Excited state 2: excitation energy (eV) = -0.0289 Total energy for state 2: -154.57559688 au : 2.0111 S( 1) --> V( 2) amplitude = 0.6499 alpha S( 1) --> V( 9) amplitude = -0.2731 alpha S( 2) --> V( 3) amplitude = 0.6499 alpha S( 2) --> V( 10) amplitude = -0.2731 alpha Excited state 3: excitation energy (eV) = 1.0806 Total energy for state 3: -154.53482477 au : 0.0166 S( 1) --> V( 3) amplitude = 0.6648 alpha S( 1) --> V( 10) amplitude = -0.2367 alpha S( 2) --> V( 2) amplitude = 0.6648 alpha S( 2) --> V( 9) amplitude = -0.2367 alpha Excited state 4: excitation energy (eV) = 1.2461 Total energy for state 4: -154.52874074 au : 0.0138 S( 1) --> V( 3) amplitude = -0.6663 alpha S( 1) --> V( 10) amplitude = 0.2344 alpha S( 2) --> V( 2) amplitude = 0.6663 alpha S( 2) --> V( 9) amplitude = -0.2344 alpha Excited state 5: excitation energy (eV) = 3.4300 Total energy for state 5: -154.44848509 au : 1.0088 S( 2) --> S( 1) amplitude = 0.9660 alpha S( 2) --> V( 17) amplitude = 0.2173 alpha Excited state 6: excitation energy (eV) = 3.4300 Total energy for state 6: -154.44848509 au : 1.0088 S( 1) --> S( 1) amplitude = 0.9660 alpha S( 1) --> V( 17) amplitude = 0.2173 alpha Excited state 7: excitation energy (eV) = 3.8558 Total energy for state 7: -154.43283850 au : 1.0141 S( 1) --> S( 2) amplitude = -0.6728 alpha S( 2) --> V( 1) amplitude = 0.6728 alpha Excited state 8: excitation energy (eV) = 3.9410 Total energy for state 8: -154.42970491 au : 1.0083 S( 1) --> S( 2) amplitude = 0.6784 alpha S( 2) --> V( 1) amplitude = 0.6784 alpha Excited state 9: excitation energy (eV) = 4.0129 Total energy for state 9: -154.42706555 au : 1.0084 S( 1) --> V( 1) amplitude = 0.6729 alpha S( 1) --> V( 8) amplitude = 0.1652 alpha S( 2) --> S( 2) amplitude = -0.6729 alpha S( 2) --> V( 7) amplitude = 0.1652 alpha Excited state 10: excitation energy (eV) = 4.0946 Total energy for state 10: -154.42406121 au : 1.0050 S( 1) --> V( 1) amplitude = 0.6791 alpha S( 2) --> S( 2) amplitude = 0.6791 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 41.40s System time 0.00s Wall time 42.77s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -10.461 -10.461 -10.461 -10.460 -1.038 -0.785 -0.785 -0.651 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g -0.644 -0.514 -0.510 -0.472 -0.472 -0.279 -0.279 2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg -- Virtual -- 0.001 0.008 0.008 0.024 0.076 0.081 0.088 0.088 4 A1g 4 Eu 4 Eu 3 B1g 2 B2g 2 A2u 5 Eu 5 Eu 0.097 0.099 0.104 0.104 0.124 0.128 0.128 0.141 5 A1g 1 B2u 2 Eg 2 Eg 4 B1g 6 Eu 6 Eu 1 A2g 0.150 0.162 0.217 0.217 0.257 0.275 0.275 0.291 6 A1g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g 0.316 0.345 0.362 0.362 0.369 0.378 0.402 0.409 6 B1g 3 A2u 9 Eu 9 Eu 2 A2g 3 B2g 8 A1g 3 Eg 0.409 0.426 0.463 0.473 0.479 0.479 0.519 0.519 3 Eg 1 B1u 3 B2u 9 A1g 10 Eu 10 Eu 11 Eu 11 Eu 0.537 0.558 0.558 0.558 0.577 0.580 0.580 0.612 3 A2g 4 Eg 4 Eg 10 A1g 7 B1g 12 Eu 12 Eu 4 A2u 0.635 0.649 0.673 0.673 0.705 0.755 0.755 0.755 8 B1g 4 B2g 13 Eu 13 Eu 5 A2u 5 Eg 5 Eg 9 B1g 0.768 0.776 0.902 0.906 0.906 0.922 0.922 0.940 1 A1u 4 B2u 4 A2g 14 Eu 14 Eu 6 Eg 6 Eg 10 B1g 0.984 0.984 1.053 1.170 1.173 1.194 1.235 1.299 15 Eu 15 Eu 11 A1g 11 B1g 12 A1g 5 B2g 5 B2u 2 B1u 1.345 1.354 1.354 1.417 1.462 1.462 1.509 1.548 6 A2u 16 Eu 16 Eu 13 A1g 17 Eu 17 Eu 6 B2g 5 A2g 1.563 1.571 1.590 1.590 1.672 1.672 1.707 1.707 14 A1g 12 B1g 7 Eg 7 Eg 18 Eu 18 Eu 8 Eg 8 Eg 1.766 1.845 1.879 1.879 1.982 2.009 2.055 2.094 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g 2 A1u 20 Eu 2.094 2.098 2.119 2.119 2.163 2.392 2.490 2.502 20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g 7 B2u 21 Eu 2.502 2.526 2.597 2.597 2.786 3.224 3.415 3.415 21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g 23 Eu 23 Eu 4.165 16 B1g Beta MOs, Unrestricted -- Occupied -- -10.452 -10.451 -10.451 -10.451 -1.012 -0.753 -0.753 -0.637 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g -0.623 -0.493 -0.456 -0.456 -0.425 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u -- Virtual -- -0.021 -0.008 -0.008 -0.002 -0.002 0.014 0.044 0.055 4 A1g 4 Eu 4 Eu 1 Eg 1 Eg 3 B1g 2 A2u 2 B2g 0.075 0.075 0.077 0.077 0.077 0.079 0.119 0.119 5 Eu 5 Eu 2 Eg 2 Eg 1 B2u 5 A1g 6 Eu 6 Eu 0.119 0.129 0.133 0.184 0.184 0.224 0.249 0.257 4 B1g 1 A2g 6 A1g 7 Eu 7 Eu 2 B2u 7 A1g 5 B1g 0.274 0.274 0.308 0.344 0.356 0.356 0.365 0.373 8 Eu 8 Eu 6 B1g 3 A2u 9 Eu 9 Eu 2 A2g 3 B2g 0.404 0.404 0.410 0.447 0.465 0.469 0.479 0.479 3 Eg 3 Eg 8 A1g 1 B1u 3 B2u 9 A1g 10 Eu 10 Eu 0.515 0.515 0.533 0.553 0.570 0.570 0.580 0.589 11 Eu 11 Eu 3 A2g 10 A1g 4 Eg 4 Eg 7 B1g 12 Eu 0.589 0.623 0.631 0.650 0.667 0.667 0.746 0.758 12 Eu 4 A2u 8 B1g 4 B2g 13 Eu 13 Eu 5 A2u 9 B1g 0.766 0.772 0.772 0.798 0.896 0.898 0.898 0.929 1 A1u 5 Eg 5 Eg 4 B2u 4 A2g 14 Eu 14 Eu 10 B1g 0.957 0.957 0.977 0.977 1.058 1.160 1.162 1.206 6 Eg 6 Eg 15 Eu 15 Eu 11 A1g 11 B1g 12 A1g 5 B2g 1.266 1.321 1.340 1.340 1.346 1.415 1.470 1.470 5 B2u 2 B1u 16 Eu 16 Eu 6 A2u 13 A1g 17 Eu 17 Eu 1.487 1.546 1.555 1.566 1.598 1.598 1.694 1.694 6 B2g 12 B1g 5 A2g 14 A1g 7 Eg 7 Eg 18 Eu 18 Eu 1.720 1.720 1.759 1.840 1.853 1.853 1.949 2.032 8 Eg 8 Eg 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g 2.078 2.078 2.095 2.104 2.134 2.134 2.159 2.375 20 Eu 20 Eu 2 A1u 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g 2.470 2.483 2.483 2.513 2.573 2.573 2.749 3.202 16 A1g 21 Eu 21 Eu 7 B2u 22 Eu 22 Eu 7 A2g 15 B1g 3.393 3.393 4.135 23 Eu 23 Eu 16 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C 0.233263 0.557678 2 C 0.233263 0.557678 3 C 0.233263 0.557678 4 C 0.233263 0.557678 5 H -0.233263 -0.057678 6 H -0.233263 -0.057678 7 H -0.233263 -0.057678 8 H -0.233263 -0.057678 -------------------------------------------------------- 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 -21.5176 XY 0.0000 YY -21.5176 XZ -0.0000 YZ -0.0000 ZZ -27.2683 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 -108.0395 XXXY 0.0000 XXYY -46.1468 XYYY 0.0000 YYYY -108.0395 XXXZ 0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -30.3861 XYZZ 0.0000 YYZZ -30.3861 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -34.4689 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar2217:00:132021MonMar2217:00:132021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@ Total job time: 103.58s(wall), 101.86s(cpu) Mon Mar 22 17:00:13 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************