Running Job 1 of 1 AVDZ/CBD_sf_td_bhhlyp_avdz.inp qchem AVDZ/CBD_sf_td_bhhlyp_avdz.inp_40368.0 /mnt/beegfs/tmpdir/qchem40368/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_td_bhhlyp_avdz.inp_40368.0 /mnt/beegfs/tmpdir/qchem40368/ 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 11:39:21 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem40368// 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-BHHLYP $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 = BHHLYP 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: 0.5000 Hartree-Fock + 0.5000 B88 Correlation: 1.0000 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 -155.6415102804 2.64e-02 2 -154.5114635744 1.99e-03 3 -154.5300312937 1.50e-03 4 -154.5504867245 1.67e-04 5 -154.5507859606 2.12e-05 6 -154.5507936401 8.16e-06 7 -154.5507953483 1.76e-06 8 -154.5507954251 3.09e-07 9 -154.5507954297 5.46e-08 10 -154.5507954281 9.22e-09 11 -154.5507954295 1.21e-09 12 -154.5507954322 2.43e-10 Convergence criterion met --------------------------------------- SCF time: CPU 10.79s wall 11.00s = 2.008100031 SCF energy in the final basis set = -154.5507954322 Total energy in the final basis set = -154.5507954322 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 0.011671 0.001115 2 0 20 0.003462 0.000740 3 0 20 0.002754 0.001704 4 2 18 0.001004 0.000498 5 8 12 0.001314 0.001029 6 12 8 0.000477 0.000219 7 14 6 0.000138 0.000051 8 17 3 0.000028 0.000014 9 18 2 0.000008 0.000002 10 20 0 0.000005 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -1.0249 Total energy for state 1: -154.58846058 au : 0.0278 S( 2) --> S( 1) amplitude = 0.9751 alpha Excited state 2: excitation energy (eV) = 0.5216 Total energy for state 2: -154.53162567 au : 2.0161 S( 1) --> S( 1) amplitude = 0.6751 alpha S( 2) --> S( 2) amplitude = 0.7079 alpha S( 2) --> V( 13) amplitude = -0.1705 alpha Excited state 3: excitation energy (eV) = 1.7186 Total energy for state 3: -154.48763952 au : 0.0245 S( 1) --> S( 1) amplitude = 0.7239 alpha S( 2) --> S( 2) amplitude = -0.6757 alpha Excited state 4: excitation energy (eV) = 3.3968 Total energy for state 4: -154.42596430 au : 0.0401 S( 1) --> S( 2) amplitude = 0.9546 alpha S( 1) --> V( 13) amplitude = -0.2057 alpha S( 2) --> S( 1) amplitude = -0.1742 alpha Excited state 5: excitation energy (eV) = 3.6057 Total energy for state 5: -154.41828670 au : 1.0097 S( 2) --> V( 1) amplitude = 0.9800 alpha S( 2) --> V( 16) amplitude = 0.1822 alpha Excited state 6: excitation energy (eV) = 3.9078 Total energy for state 6: -154.40718557 au : 1.0103 S( 2) --> V( 2) amplitude = 0.9278 alpha S( 2) --> V( 7) amplitude = -0.3009 alpha Excited state 7: excitation energy (eV) = 4.0380 Total energy for state 7: -154.40240309 au : 1.0103 S( 2) --> V( 3) amplitude = 0.9661 alpha S( 2) --> V( 9) amplitude = -0.2185 alpha Excited state 8: excitation energy (eV) = 4.3736 Total energy for state 8: -154.39006840 au : 1.0195 D( 13) --> S( 1) amplitude = -0.9724 Excited state 9: excitation energy (eV) = 4.7029 Total energy for state 9: -154.37796814 au : 1.0102 S( 2) --> V( 4) amplitude = 0.9584 alpha S( 2) --> V( 12) amplitude = 0.2536 alpha Excited state 10: excitation energy (eV) = 4.7925 Total energy for state 10: -154.37467341 au : 1.0092 D( 12) --> S( 1) amplitude = 0.5567 S( 2) --> V( 11) amplitude = 0.6598 alpha S( 2) --> V( 20) amplitude = 0.4783 alpha Excited state 11: excitation energy (eV) = 4.8680 Total energy for state 11: -154.37189848 au : 1.0084 S( 2) --> V( 5) amplitude = 0.9950 alpha Excited state 12: excitation energy (eV) = 5.1207 Total energy for state 12: -154.36261306 au : 1.0098 S( 2) --> V( 6) amplitude = 0.2654 alpha S( 2) --> V( 8) amplitude = 0.9381 alpha Excited state 13: excitation energy (eV) = 5.3637 Total energy for state 13: -154.35368414 au : 1.0112 S( 2) --> V( 2) amplitude = 0.3094 alpha S( 2) --> V( 7) amplitude = 0.8408 alpha S( 2) --> V( 18) amplitude = -0.1881 alpha S( 2) --> V( 19) amplitude = -0.3568 alpha Excited state 14: excitation energy (eV) = 5.4238 Total energy for state 14: -154.35147285 au : 1.0100 S( 2) --> V( 6) amplitude = 0.9582 alpha S( 2) --> V( 8) amplitude = -0.2701 alpha Excited state 15: excitation energy (eV) = 5.9431 Total energy for state 15: -154.33239095 au : 1.0122 S( 1) --> V( 1) amplitude = 0.9630 alpha S( 1) --> V( 16) amplitude = 0.1859 alpha Excited state 16: excitation energy (eV) = 6.0679 Total energy for state 16: -154.32780316 au : 1.0101 S( 2) --> V( 3) amplitude = 0.2174 alpha S( 2) --> V( 9) amplitude = 0.9538 alpha Excited state 17: excitation energy (eV) = 6.0899 Total energy for state 17: -154.32699502 au : 1.0040 S( 2) --> V( 10) amplitude = 0.9880 alpha Excited state 18: excitation energy (eV) = 6.1663 Total energy for state 18: -154.32418693 au : 1.0292 D( 11) --> S( 1) amplitude = -0.9751 Excited state 19: excitation energy (eV) = 6.1893 Total energy for state 19: -154.32334278 au : 1.0149 D( 10) --> S( 1) amplitude = -0.2381 D( 13) --> S( 2) amplitude = -0.4530 S( 1) --> V( 2) amplitude = 0.7759 alpha S( 1) --> V( 7) amplitude = -0.2880 alpha Excited state 20: excitation energy (eV) = 6.2242 Total energy for state 20: -154.32206158 au : 1.0182 D( 10) --> S( 1) amplitude = 0.3897 D( 13) --> S( 2) amplitude = 0.7268 D( 13) --> V( 13) amplitude = -0.1599 S( 1) --> V( 2) amplitude = 0.4851 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 26.93s System time 0.00s Wall time 30.44s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -10.618 -10.618 -10.617 -10.617 -1.010 -0.798 -0.717 -0.606 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g -0.603 -0.474 -0.465 -0.465 -0.386 -0.279 -0.192 3 Ag 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g -- Virtual -- 0.014 0.023 0.024 0.042 0.070 0.076 0.088 0.093 5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 5 B3u 0.097 0.103 0.107 0.114 0.122 0.132 0.134 0.135 7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag 0.161 0.170 0.195 0.203 0.221 0.240 0.277 0.280 2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u 0.298 0.310 0.332 0.340 0.348 0.351 0.377 0.383 7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u 3 B2g 3 B3g 0.390 0.390 0.426 0.439 0.457 0.499 0.500 0.502 4 B1u 11 Ag 10 B3u 3 Au 12 Ag 10 B2u 9 B1g 11 B3u 0.521 0.527 0.529 0.544 0.552 0.582 0.598 0.599 11 B2u 4 B2g 4 B3g 13 Ag 12 B3u 10 B1g 12 B2u 5 B1u 0.636 0.640 0.660 0.664 0.681 0.730 0.744 0.753 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g 0.764 0.782 0.850 0.869 0.909 0.919 0.931 0.966 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g 14 B2u 15 B2u 0.988 1.026 1.042 1.147 1.170 1.208 1.239 1.276 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u 1.328 1.355 1.366 1.425 1.445 1.460 1.495 1.523 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g 1.548 1.568 1.601 1.637 1.656 1.662 1.683 1.730 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u 18 B2u 8 B3g 1.752 1.793 1.859 1.946 1.958 1.995 2.021 2.052 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g 2.062 2.083 2.166 2.190 2.291 2.436 2.507 2.530 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u 2.539 2.542 2.550 2.691 2.803 3.260 3.368 3.434 21 B2u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u 4.211 23 B1g Beta MOs, Unrestricted -- Occupied -- -10.610 -10.610 -10.609 -10.609 -0.980 -0.762 -0.687 -0.594 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.588 -0.466 -0.453 -0.378 -0.358 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u -- Virtual -- -0.062 0.002 0.013 0.022 0.024 0.041 0.078 0.087 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 0.095 0.096 0.102 0.114 0.115 0.124 0.130 0.131 5 B3u 7 Ag 5 B2u 2 B2g 1 Au 4 B1g 2 B3g 6 B3u 0.134 0.135 0.168 0.203 0.208 0.211 0.223 0.242 6 B2u 8 Ag 5 B1g 7 B3u 8 B3u 2 Au 7 B2u 9 Ag 0.286 0.288 0.299 0.314 0.334 0.344 0.347 0.353 6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u 0.383 0.388 0.396 0.408 0.431 0.455 0.458 0.503 3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 10 B2u 0.504 0.507 0.529 0.541 0.544 0.547 0.559 0.598 11 B3u 9 B1g 11 B2u 4 B2g 13 Ag 4 B3g 12 B3u 10 B1g 0.605 0.608 0.637 0.641 0.663 0.668 0.714 0.747 12 B2u 5 B1u 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 0.748 0.757 0.779 0.802 0.851 0.876 0.934 0.935 4 Au 12 B1g 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B3g 0.941 0.971 0.999 1.030 1.049 1.149 1.171 1.217 6 B2g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 1.256 1.305 1.349 1.358 1.368 1.434 1.457 1.464 6 Au 7 B1u 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 1.504 1.524 1.570 1.583 1.621 1.642 1.683 1.684 17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u 1.704 1.753 1.767 1.795 1.869 1.949 1.962 2.004 18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 2.024 2.072 2.094 2.098 2.169 2.208 2.302 2.438 20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 2.527 2.534 2.542 2.552 2.553 2.700 2.807 3.270 9 Au 21 B3u 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g 3.381 3.443 4.221 23 B3u 23 B2u 23 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C 0.379046 0.561007 2 C 0.379046 0.561007 3 C 0.379046 0.561007 4 C 0.379046 0.561007 5 H -0.379046 -0.061007 6 H -0.379046 -0.061007 7 H -0.379046 -0.061007 8 H -0.379046 -0.061007 -------------------------------------------------------- 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 -20.8912 XY -0.0000 YY -22.7909 XZ 0.0000 YZ 0.0000 ZZ -27.5079 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 -135.9971 XXXY 0.0000 XXYY -32.9378 XYYY 0.0000 YYYY -118.4898 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -32.9119 XYZZ 0.0000 YYZZ -30.3191 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -36.1965 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonJan2511:40:032021MonJan2511:40:032021\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: 41.68s(wall), 37.87s(cpu) Mon Jan 25 11:40:03 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************