Running Job 1 of 1 AVDZ/CBD_sf_td_cam_b3lyp_avdz.inp qchem AVDZ/CBD_sf_td_cam_b3lyp_avdz.inp_33619.0 /mnt/beegfs/tmpdir/qchem33619/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_td_cam_b3lyp_avdz.inp_33619.0 /mnt/beegfs/tmpdir/qchem33619/ 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 Jan 27 16:24:43 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem33619// 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-CAM-B3LYP $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 = CAM-B3LYP 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 = 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 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) 1.564971 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 1596 shell pairs There are 8396 function pairs ( 9496 Cartesian) Smallest overlap matrix eigenvalue = 1.04E-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: 0.1900 Hartree-Fock + 0.3500 B88 + 0.4600 muB88 + LR-HF Correlation: 0.1900 VWN5 + 0.8100 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 -155.6097374975 2.58e-02 2 -154.5131330035 2.04e-03 3 -154.5282432206 1.68e-03 4 -154.5534691508 1.17e-04 5 -154.5536267650 2.10e-05 6 -154.5536330979 6.46e-06 7 -154.5536341771 1.42e-06 8 -154.5536342263 2.90e-07 9 -154.5536342289 3.31e-08 10 -154.5536342271 5.24e-09 11 -154.5536342280 6.64e-10 Convergence criterion met --------------------------------------- SCF time: CPU 18.17s wall 19.00s = 2.005397422 SCF energy in the final basis set = -154.5536342280 Total energy in the final basis set = -154.5536342280 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 0.010505 0.000778 2 0 20 0.002987 0.000593 3 0 20 0.001733 0.000991 4 5 15 0.000828 0.000541 5 10 10 0.000133 0.000055 6 13 7 0.001828 0.001286 7 14 6 0.000415 0.000242 8 17 3 0.000075 0.000041 9 18 2 0.000018 0.000007 10 19 1 0.000008 0.000002 11 20 0 0.000007 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.8612 Total energy for state 1: -154.58528190 au : 0.0140 S( 2) --> S( 1) amplitude = 0.9909 alpha Excited state 2: excitation energy (eV) = 0.8835 Total energy for state 2: -154.52116487 au : 1.9901 S( 1) --> S( 1) amplitude = 0.6348 alpha S( 2) --> S( 2) amplitude = 0.7561 alpha Excited state 3: excitation energy (eV) = 1.4615 Total energy for state 3: -154.49992503 au : 0.0310 S( 1) --> S( 1) amplitude = 0.7656 alpha S( 2) --> S( 2) amplitude = -0.6318 alpha Excited state 4: excitation energy (eV) = 3.2791 Total energy for state 4: -154.43312776 au : 0.0230 S( 1) --> S( 2) amplitude = 0.9772 alpha S( 1) --> V( 13) amplitude = 0.1740 alpha Excited state 5: excitation energy (eV) = 3.6025 Total energy for state 5: -154.42124326 au : 1.0072 S( 2) --> V( 1) amplitude = 0.9758 alpha S( 2) --> V( 16) amplitude = -0.2040 alpha Excited state 6: excitation energy (eV) = 3.9352 Total energy for state 6: -154.40901656 au : 1.0068 S( 2) --> V( 2) amplitude = 0.9201 alpha S( 2) --> V( 7) amplitude = -0.3199 alpha Excited state 7: excitation energy (eV) = 4.0445 Total energy for state 7: -154.40500270 au : 1.0081 S( 2) --> V( 3) amplitude = 0.9573 alpha S( 2) --> V( 9) amplitude = -0.2487 alpha Excited state 8: excitation energy (eV) = 4.0954 Total energy for state 8: -154.40313013 au : 1.0119 D( 13) --> S( 1) amplitude = 0.9821 Excited state 9: excitation energy (eV) = 4.7476 Total energy for state 9: -154.37916189 au : 1.0075 S( 2) --> V( 4) amplitude = 0.9507 alpha S( 2) --> V( 12) amplitude = 0.2840 alpha Excited state 10: excitation energy (eV) = 4.8244 Total energy for state 10: -154.37634094 au : 1.0065 S( 2) --> V( 5) amplitude = 0.9978 alpha Excited state 11: excitation energy (eV) = 4.9735 Total energy for state 11: -154.37085983 au : 1.0059 D( 11) --> S( 1) amplitude = -0.4880 S( 2) --> V( 11) amplitude = 0.7413 alpha S( 2) --> V( 18) amplitude = 0.4524 alpha Excited state 12: excitation energy (eV) = 5.0960 Total energy for state 12: -154.36636139 au : 1.0069 S( 2) --> V( 6) amplitude = -0.2491 alpha S( 2) --> V( 8) amplitude = 0.9422 alpha Excited state 13: excitation energy (eV) = 5.3818 Total energy for state 13: -154.35585816 au : 1.0072 S( 2) --> V( 2) amplitude = 0.3234 alpha S( 2) --> V( 7) amplitude = 0.8354 alpha S( 2) --> V( 19) amplitude = -0.3849 alpha Excited state 14: excitation energy (eV) = 5.3991 Total energy for state 14: -154.35521942 au : 1.0080 S( 2) --> V( 6) amplitude = 0.9620 alpha S( 2) --> V( 8) amplitude = 0.2539 alpha Excited state 15: excitation energy (eV) = 5.8219 Total energy for state 15: -154.33968307 au : 1.0097 S( 1) --> V( 1) amplitude = 0.9658 alpha S( 1) --> V( 16) amplitude = -0.2078 alpha Excited state 16: excitation energy (eV) = 5.9718 Total energy for state 16: -154.33417525 au : 1.0165 D( 12) --> S( 1) amplitude = 0.9885 Excited state 17: excitation energy (eV) = 5.9829 Total energy for state 17: -154.33376596 au : 1.0142 D( 10) --> S( 1) amplitude = 0.3912 D( 13) --> S( 2) amplitude = 0.8989 D( 13) --> V( 13) amplitude = 0.1603 Excited state 18: excitation energy (eV) = 6.0309 Total energy for state 18: -154.33200322 au : 1.0041 S( 2) --> V( 10) amplitude = 0.9926 alpha Excited state 19: excitation energy (eV) = 6.0695 Total energy for state 19: -154.33058308 au : 1.0107 S( 1) --> V( 2) amplitude = 0.6955 alpha S( 1) --> V( 7) amplitude = -0.2709 alpha S( 2) --> V( 9) amplitude = 0.6110 alpha Excited state 20: excitation energy (eV) = 6.1190 Total energy for state 20: -154.32876629 au : 1.0095 S( 1) --> V( 2) amplitude = -0.5853 alpha S( 1) --> V( 7) amplitude = 0.2205 alpha S( 2) --> V( 3) amplitude = 0.2165 alpha S( 2) --> V( 9) amplitude = 0.7247 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 69.77s System time 0.00s Wall time 80.36s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -10.283 -10.283 -10.282 -10.282 -0.973 -0.773 -0.699 -0.598 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.596 -0.471 -0.467 -0.467 -0.389 -0.289 -0.206 2 B1g 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g -- Virtual -- 0.018 0.026 0.028 0.045 0.076 0.081 0.093 0.097 5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 5 B3u 0.101 0.107 0.112 0.119 0.126 0.136 0.138 0.140 7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag 0.164 0.174 0.194 0.208 0.226 0.243 0.278 0.283 2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u 0.303 0.316 0.332 0.340 0.353 0.353 0.383 0.389 7 B1g 3 B1u 9 B3u 8 B1g 9 B2u 10 Ag 3 B2g 3 B3g 0.394 0.395 0.426 0.442 0.460 0.496 0.501 0.506 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 9 B1g 10 B2u 11 B3u 0.523 0.529 0.531 0.545 0.555 0.578 0.598 0.602 11 B2u 4 B2g 4 B3g 13 Ag 12 B3u 10 B1g 12 B2u 5 B1u 0.640 0.644 0.658 0.662 0.665 0.730 0.747 0.755 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g 0.765 0.779 0.842 0.855 0.897 0.909 0.919 0.955 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g 14 B2u 15 B2u 0.967 1.017 1.027 1.135 1.162 1.193 1.229 1.264 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u 1.314 1.337 1.348 1.407 1.427 1.442 1.473 1.503 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g 1.532 1.548 1.585 1.618 1.633 1.640 1.661 1.706 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u 18 B2u 8 B3g 1.729 1.771 1.835 1.923 1.930 1.965 1.992 2.020 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g 2.032 2.055 2.137 2.162 2.258 2.400 2.474 2.492 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u 2.496 2.504 2.507 2.654 2.760 3.221 3.318 3.385 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u 4.156 23 B1g Beta MOs, Unrestricted -- Occupied -- -10.276 -10.275 -10.275 -10.275 -0.949 -0.744 -0.674 -0.589 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.581 -0.463 -0.455 -0.381 -0.380 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u -- Virtual -- -0.063 0.001 0.016 0.026 0.027 0.044 0.082 0.092 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 0.099 0.101 0.106 0.116 0.117 0.128 0.130 0.135 5 B3u 7 Ag 5 B2u 2 B2g 1 Au 4 B1g 2 B3g 6 B3u 0.138 0.140 0.172 0.204 0.205 0.210 0.227 0.244 6 B2u 8 Ag 5 B1g 2 Au 7 B3u 8 B3u 7 B2u 9 Ag 0.286 0.290 0.303 0.321 0.335 0.344 0.352 0.354 6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u 0.388 0.394 0.400 0.413 0.431 0.454 0.462 0.503 3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 9 B1g 0.507 0.509 0.529 0.542 0.546 0.547 0.562 0.593 10 B2u 11 B3u 11 B2u 4 B2g 4 B3g 13 Ag 12 B3u 10 B1g 0.606 0.611 0.642 0.645 0.661 0.665 0.694 0.745 12 B2u 5 B1u 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 0.752 0.758 0.779 0.794 0.844 0.862 0.920 0.923 4 Au 12 B1g 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 0.929 0.960 0.978 1.022 1.035 1.139 1.164 1.203 6 B2g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 1.246 1.290 1.334 1.341 1.351 1.417 1.439 1.446 6 Au 7 B1u 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 1.484 1.506 1.553 1.563 1.604 1.624 1.659 1.663 17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u 1.684 1.728 1.743 1.773 1.845 1.928 1.935 1.975 18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 1.997 2.042 2.066 2.071 2.142 2.181 2.270 2.403 20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 2.496 2.497 2.500 2.507 2.521 2.665 2.766 3.234 9 Au 21 B3u 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g 3.334 3.397 4.169 23 B3u 23 B2u 23 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C 0.464698 0.555927 2 C 0.464698 0.555927 3 C 0.464698 0.555927 4 C 0.464698 0.555927 5 H -0.464698 -0.055927 6 H -0.464698 -0.055927 7 H -0.464698 -0.055927 8 H -0.464698 -0.055927 -------------------------------------------------------- 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 -21.1198 XY -0.0000 YY -22.9725 XZ -0.0000 YZ -0.0000 ZZ -27.4028 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 -138.3609 XXXY -0.0000 XXYY -33.7549 XYYY -0.0000 YYYY -120.5435 XXXZ -0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -33.1398 XYZZ 0.0000 YYZZ -30.4899 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -36.1384 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedJan2716:26:232021WedJan2716:26:232021\0\\#,ProcedureUnspecified,BasisUnspecified,\\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: 99.85s(wall), 88.09s(cpu) Wed Jan 27 16:26:23 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************