Running Job 1 of 1 CBD_sf_td_wB97X-V_avdz.inp qchem CBD_sf_td_wB97X-V_avdz.inp_37439.0 /mnt/beegfs/tmpdir/qchem37439/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_wB97X-V_avdz.inp_37439.0 /mnt/beegfs/tmpdir/qchem37439/ 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 Wed Apr 14 13:24:40 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem37439// 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-wB97X-V $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 = wB97X-V 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: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF Correlation: 1.0000 wB97X-V Using SG-2 standard quadrature grid Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000 Grid used for NLC: SG-1 standard quadrature ------------------------------------------------------- OpenMP BLAS3 based DFT computing Module Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh ------------------------------------------------------- ------------------------------------------------------- OpenMP BLAS3 based DFT computing Module Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh ------------------------------------------------------- ------------------------------------------------------- OpenMP BLAS3 based DFT computing Module Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh ------------------------------------------------------- A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -155.8424495644 2.57e-02 2 -154.6100120387 1.57e-03 3 -154.6276804784 9.19e-04 4 -154.6349098049 1.38e-04 5 -154.6351422617 1.49e-05 6 -154.6351472747 4.91e-06 7 -154.6351479147 1.18e-06 8 -154.6351479536 1.88e-07 9 -154.6351479534 2.88e-08 10 -154.6351479541 4.51e-09 11 -154.6351479547 6.25e-10 Convergence criterion met --------------------------------------- SCF time: CPU 61.65s wall 63.00s = 2.004794342 SCF energy in the final basis set = -154.6351479547 Total energy in the final basis set = -154.6351479547 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 0.006908 0.001062 2 0 10 0.001993 0.000299 3 0 10 0.000613 0.000121 4 1 9 0.000231 0.000053 5 4 6 0.000060 0.000015 6 4 6 0.000038 0.000010 7 6 4 0.000022 0.000006 8 6 4 0.000010 0.000003 9 10 0 0.000004 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 0.7244 Total energy for state 1: -154.60852651 au : 0.0243 S( 1) --> S( 1) amplitude = -0.6934 alpha S( 2) --> S( 2) amplitude = 0.6934 alpha Excited state 2: excitation energy (eV) = 0.7530 Total energy for state 2: -154.60747521 au : 2.0074 S( 1) --> S( 1) amplitude = 0.6966 alpha S( 2) --> S( 2) amplitude = 0.6966 alpha Excited state 3: excitation energy (eV) = 1.3007 Total energy for state 3: -154.58734754 au : 0.0113 S( 1) --> S( 2) amplitude = 0.6985 alpha S( 2) --> S( 1) amplitude = 0.6985 alpha Excited state 4: excitation energy (eV) = 1.3888 Total energy for state 4: -154.58410907 au : 0.0092 S( 1) --> S( 2) amplitude = -0.6988 alpha S( 2) --> S( 1) amplitude = 0.6988 alpha Excited state 5: excitation energy (eV) = 4.9448 Total energy for state 5: -154.45342998 au : 1.0099 S( 2) --> V( 1) amplitude = 0.9406 alpha S( 2) --> V( 16) amplitude = 0.3006 alpha Excited state 6: excitation energy (eV) = 4.9448 Total energy for state 6: -154.45342998 au : 1.0099 S( 1) --> V( 1) amplitude = 0.9406 alpha S( 1) --> V( 16) amplitude = 0.3006 alpha Excited state 7: excitation energy (eV) = 5.2904 Total energy for state 7: -154.44073076 au : 1.0155 S( 1) --> V( 2) amplitude = -0.6383 alpha S( 1) --> V( 7) amplitude = -0.2490 alpha S( 2) --> V( 3) amplitude = 0.6383 alpha S( 2) --> V( 8) amplitude = 0.2490 alpha Excited state 8: excitation energy (eV) = 5.3791 Total energy for state 8: -154.43746996 au : 1.0093 S( 1) --> V( 2) amplitude = 0.6473 alpha S( 1) --> V( 7) amplitude = 0.2263 alpha S( 2) --> V( 3) amplitude = 0.6473 alpha S( 2) --> V( 8) amplitude = 0.2263 alpha Excited state 9: excitation energy (eV) = 5.4457 Total energy for state 9: -154.43502264 au : 1.0094 S( 1) --> V( 3) amplitude = 0.6358 alpha S( 1) --> V( 8) amplitude = 0.2781 alpha S( 2) --> V( 2) amplitude = -0.6358 alpha S( 2) --> V( 7) amplitude = -0.2781 alpha Excited state 10: excitation energy (eV) = 5.5325 Total energy for state 10: -154.43183130 au : 1.0054 S( 1) --> V( 3) amplitude = 0.6457 alpha S( 1) --> V( 8) amplitude = 0.2555 alpha S( 2) --> V( 2) amplitude = 0.6457 alpha S( 2) --> V( 7) amplitude = 0.2555 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 46.39s System time 0.00s Wall time 47.93s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -10.301 -10.301 -10.301 -10.300 -1.028 -0.781 -0.781 -0.641 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g -0.637 -0.510 -0.506 -0.469 -0.469 -0.278 -0.278 2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg -- Virtual -- 0.038 0.045 0.045 0.060 0.108 0.115 0.120 0.128 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 1 B2u 2 B2g 5 Eu 0.128 0.131 0.140 0.140 0.153 0.163 0.163 0.167 5 Eu 5 A1g 2 Eg 2 Eg 4 B1g 6 Eu 6 Eu 6 A1g 0.192 0.194 0.247 0.247 0.277 0.287 0.287 0.317 2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g 0.341 0.359 0.380 0.380 0.382 0.393 0.429 0.429 6 B1g 3 A2u 9 Eu 9 Eu 2 A2g 3 B2g 3 Eg 3 Eg 0.433 0.438 0.486 0.497 0.507 0.507 0.553 0.553 8 A1g 1 B1u 3 B2u 9 A1g 10 Eu 10 Eu 11 Eu 11 Eu 0.569 0.578 0.578 0.585 0.597 0.616 0.616 0.644 3 A2g 4 Eg 4 Eg 10 A1g 7 B1g 12 Eu 12 Eu 4 A2u 0.682 0.688 0.706 0.706 0.724 0.796 0.796 0.802 8 B1g 4 B2g 13 Eu 13 Eu 5 A2u 5 Eg 5 Eg 9 B1g 0.803 0.823 0.942 0.942 0.954 0.957 0.957 0.967 1 A1u 4 B2u 14 Eu 14 Eu 4 A2g 6 Eg 6 Eg 10 B1g 1.016 1.016 1.083 1.190 1.220 1.245 1.285 1.299 15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g 5 B2u 2 B1u 1.343 1.387 1.387 1.436 1.496 1.504 1.504 1.581 6 A2u 16 Eu 16 Eu 13 A1g 6 B2g 17 Eu 17 Eu 14 A1g 1.595 1.597 1.597 1.617 1.709 1.709 1.718 1.718 12 B1g 7 Eg 7 Eg 5 A2g 18 Eu 18 Eu 8 Eg 8 Eg 1.774 1.871 1.890 1.890 1.983 2.050 2.083 2.113 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g 2 A1u 20 Eu 2.113 2.127 2.152 2.152 2.196 2.444 2.526 2.545 20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g 7 B2u 21 Eu 2.545 2.560 2.643 2.643 2.825 3.266 3.446 3.446 21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g 23 Eu 23 Eu 4.205 16 B1g Beta MOs, Unrestricted -- Occupied -- -10.295 -10.295 -10.295 -10.295 -1.005 -0.753 -0.753 -0.632 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g -0.623 -0.494 -0.460 -0.460 -0.422 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u -- Virtual -- 0.009 0.009 0.040 0.047 0.047 0.061 0.114 0.122 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 0.130 0.130 0.133 0.151 0.154 0.154 0.156 0.165 5 Eu 5 Eu 5 A1g 1 B2u 2 Eg 2 Eg 4 B1g 6 Eu 0.165 0.168 0.195 0.244 0.250 0.250 0.281 0.298 6 Eu 6 A1g 1 A2g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu 0.298 0.323 0.348 0.365 0.384 0.384 0.386 0.394 8 Eu 5 B1g 6 B1g 3 A2u 9 Eu 9 Eu 2 A2g 3 B2g 0.435 0.435 0.438 0.453 0.499 0.500 0.516 0.516 3 Eg 3 Eg 8 A1g 1 B1u 3 B2u 9 A1g 10 Eu 10 Eu 0.556 0.556 0.575 0.587 0.587 0.587 0.612 0.621 11 Eu 11 Eu 3 A2g 4 Eg 4 Eg 10 A1g 7 B1g 12 Eu 0.621 0.652 0.683 0.689 0.709 0.709 0.751 0.802 12 Eu 4 A2u 8 B1g 4 B2g 13 Eu 13 Eu 5 A2u 1 A1u 0.803 0.806 0.806 0.837 0.945 0.945 0.958 0.975 9 B1g 5 Eg 5 Eg 4 B2u 14 Eu 14 Eu 4 A2g 6 Eg 0.975 0.981 1.019 1.019 1.090 1.192 1.221 1.253 6 Eg 10 B1g 15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g 1.296 1.325 1.358 1.389 1.389 1.443 1.499 1.513 5 B2u 2 B1u 6 A2u 16 Eu 16 Eu 13 A1g 6 B2g 17 Eu 1.513 1.595 1.596 1.614 1.614 1.621 1.727 1.727 17 Eu 12 B1g 14 A1g 7 Eg 7 Eg 5 A2g 18 Eu 18 Eu 1.738 1.738 1.787 1.881 1.894 1.894 1.983 2.072 8 Eg 8 Eg 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g 2.113 2.116 2.116 2.144 2.168 2.168 2.201 2.448 2 A1u 20 Eu 20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g 2.546 2.551 2.551 2.564 2.654 2.654 2.830 3.277 7 B2u 21 Eu 21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g 3.457 3.457 4.215 23 Eu 23 Eu 16 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C 0.391175 0.549714 2 C 0.391175 0.549714 3 C 0.391175 0.549714 4 C 0.391175 0.549714 5 H -0.391175 -0.049714 6 H -0.391175 -0.049714 7 H -0.391175 -0.049714 8 H -0.391175 -0.049714 -------------------------------------------------------- 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 -21.8397 XY -0.0000 YY -21.8397 XZ -0.0000 YZ -0.0000 ZZ -27.2924 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 -110.7746 XXXY 0.0000 XXYY -46.4165 XYYY 0.0000 YYYY -110.7746 XXXZ 0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -30.6379 XYZZ 0.0000 YYZZ -30.6379 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -34.8347 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedApr1413:26:312021WedApr1413:26:312021\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: 110.96s(wall), 108.29s(cpu) Wed Apr 14 13:26:31 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************