Running Job 1 of 1 AVQZ/CBD_sf_td_b3lyp_avqz.inp qchem AVQZ/CBD_sf_td_b3lyp_avqz.inp_22236.0 /mnt/beegfs/tmpdir/qchem22236/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_b3lyp_avqz.inp_22236.0 /mnt/beegfs/tmpdir/qchem22236/ 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 1 08:13:26 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem22236// 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-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 = B3LYP BASIS = aug-cc-pVQZ 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 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-pVQZ There are 136 shells and 504 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 9126 shell pairs There are 126486 function pairs ( 204852 Cartesian) Smallest overlap matrix eigenvalue = 6.08E-07 Linear dependence detected in AO basis Tighter screening thresholds may be required for diffuse basis sets Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues Number of orthogonalized atomic orbitals = 503 Maximum deviation from orthogonality = 1.349E-10 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: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 Correlation: 0.1900 VWN1RPA + 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 -155.5135628805 6.62e-03 2 -154.6239378323 7.75e-04 3 -154.5902606130 9.20e-04 4 -154.7049555105 5.47e-05 5 -154.7052923095 1.24e-05 6 -154.7053112238 1.80e-06 7 -154.7053120065 5.63e-07 8 -154.7053120807 1.50e-07 9 -154.7053120854 2.88e-08 10 -154.7053120851 2.64e-09 11 -154.7053120850 3.29e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1058.70s wall 1059.00s = 2.005309455 SCF energy in the final basis set = -154.7053120850 Total energy in the final basis set = -154.7053120850 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 8 0.001174 0.000221 2 0 8 0.000089 0.000022 3 5 3 0.000011 0.000005 4 7 1 0.000008 0.000005 5 7 1 0.000098 0.000095 6 7 1 0.000015 0.000012 7 7 1 0.000005 0.000001 8 8 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.7182 Total energy for state 1: -154.73170498 au : 0.0108 S( 2) --> S( 1) amplitude = 0.9962 alpha Excited state 2: excitation energy (eV) = 0.9849 Total energy for state 2: -154.66911915 au : 1.9891 S( 1) --> S( 1) amplitude = -0.6375 alpha S( 2) --> S( 2) amplitude = 0.7662 alpha Excited state 3: excitation energy (eV) = 1.4812 Total energy for state 3: -154.65087954 au : 0.0299 S( 1) --> S( 1) amplitude = 0.7686 alpha S( 2) --> S( 2) amplitude = 0.6379 alpha Excited state 4: excitation energy (eV) = 3.2706 Total energy for state 4: -154.58512125 au : 0.0169 S( 1) --> S( 2) amplitude = 0.9928 alpha Excited state 5: excitation energy (eV) = 3.3279 Total energy for state 5: -154.58301534 au : 1.0056 S( 2) --> V( 1) amplitude = 0.9940 alpha Excited state 6: excitation energy (eV) = 3.6101 Total energy for state 6: -154.57264167 au : 1.0055 S( 2) --> V( 2) amplitude = 0.9813 alpha S( 2) --> V( 8) amplitude = 0.1743 alpha Excited state 7: excitation energy (eV) = 3.7158 Total energy for state 7: -154.56875959 au : 1.0056 S( 2) --> V( 3) amplitude = 0.9893 alpha Excited state 8: excitation energy (eV) = 4.0620 Total energy for state 8: -154.55603493 au : 1.0097 D( 13) --> S( 1) amplitude = 0.9964 --------------------------------------------------- SETman timing summary (seconds) CPU time 3834.70s System time 0.00s Wall time 3835.79s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -10.197 -10.197 -10.196 -10.196 -0.888 -0.694 -0.622 -0.529 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.526 -0.408 -0.403 -0.397 -0.330 -0.232 -0.155 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g -- Virtual -- -0.005 0.004 0.007 0.025 0.031 0.034 0.050 0.054 5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 7 Ag 0.054 0.062 0.062 0.063 0.074 0.076 0.084 0.087 5 B3u 2 B2g 5 B2u 2 B3g 8 Ag 4 B1g 6 B3u 6 B2u 0.097 0.116 0.122 0.144 0.146 0.158 0.166 0.169 2 Au 7 B3u 5 B1g 8 B3u 9 Ag 7 B2u 8 B2u 3 B1u 0.174 0.177 0.199 0.200 0.206 0.206 0.209 0.212 6 B1g 10 Ag 9 B3u 4 B1u 11 Ag 3 B2g 9 B2u 3 B3g 0.220 0.234 0.244 0.245 0.250 0.255 0.256 0.271 7 B1g 8 B1g 10 B3u 4 B3g 4 B2g 3 Au 12 Ag 5 B1u 0.291 0.304 0.308 0.317 0.322 0.332 0.333 0.341 13 Ag 10 B2u 11 B3u 9 B1g 14 Ag 12 B3u 11 B2u 12 B2u 0.344 0.354 0.355 0.356 0.361 0.364 0.367 0.392 4 Au 5 B3g 5 B2g 13 B3u 5 Au 10 B1g 13 B2u 6 B1u 0.404 0.405 0.430 0.431 0.438 0.441 0.455 0.468 11 B1g 14 B3u 15 Ag 14 B2u 12 B1g 13 B1g 16 Ag 15 B3u 0.481 0.484 0.490 0.502 0.523 0.533 0.546 0.549 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u 6 Au 8 B1u 0.560 0.560 0.567 0.594 0.594 0.601 0.624 0.635 14 B1g 7 B3g 7 B2g 18 Ag 15 B1g 16 B2u 19 Ag 17 B3u 0.637 0.637 0.655 0.670 0.677 0.684 0.687 0.710 8 B2g 17 B2u 8 B3g 16 B1g 20 Ag 9 B1u 18 B3u 21 Ag 0.711 0.734 0.736 0.737 0.741 0.745 0.747 0.782 18 B2u 10 B1u 19 B3u 19 B2u 17 B1g 22 Ag 7 Au 8 Au 0.802 0.808 0.823 0.830 0.858 0.858 0.860 0.864 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 11 B1u 10 B3g 10 B2g 0.869 0.880 0.885 0.919 0.940 0.941 0.955 0.981 21 B2u 23 Ag 18 B1g 19 B1g 22 B3u 20 B1g 22 B2u 24 Ag 0.989 0.998 1.003 1.020 1.021 1.022 1.024 1.036 9 Au 25 Ag 21 B1g 23 B2u 23 B3u 11 B2g 11 B3g 10 Au 1.048 1.067 1.070 1.099 1.111 1.121 1.124 1.140 24 B3u 24 B2u 12 B1u 26 Ag 13 B1u 11 Au 22 B1g 12 B2g 1.147 1.156 1.159 1.196 1.197 1.224 1.226 1.241 25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 28 Ag 23 B1g 13 B3g 1.254 1.260 1.296 1.309 1.346 1.360 1.373 1.374 13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 14 B2g 27 B2u 1.375 1.424 1.448 1.457 1.460 1.477 1.488 1.502 14 B3g 25 B1g 29 Ag 15 B1u 13 Au 28 B3u 28 B2u 30 Ag 1.527 1.535 1.548 1.573 1.591 1.623 1.636 1.639 29 B3u 14 Au 31 Ag 29 B2u 26 B1g 30 B2u 16 B1u 27 B1g 1.646 1.654 1.671 1.674 1.696 1.702 1.712 1.726 30 B3u 28 B1g 17 B1u 32 Ag 29 B1g 15 B2g 31 B2u 31 B3u 1.729 1.783 1.816 1.846 1.863 1.863 1.872 1.887 15 B3g 33 Ag 16 B2g 32 B2u 34 Ag 16 B3g 32 B3u 18 B1u 1.892 1.900 1.911 1.917 1.922 1.924 1.933 1.942 17 B3g 17 B2g 33 B3u 15 Au 30 B1g 35 Ag 19 B1u 36 Ag 1.946 1.951 1.954 1.958 2.000 2.003 2.007 2.034 33 B2u 31 B1g 16 Au 37 Ag 32 B1g 18 B3g 20 B1u 38 Ag 2.044 2.047 2.077 2.087 2.088 2.117 2.119 2.126 19 B3g 18 B2g 17 Au 39 Ag 34 B3u 35 B3u 19 B2g 34 B2u 2.136 2.151 2.192 2.193 2.199 2.208 2.230 2.235 21 B1u 35 B2u 36 B3u 22 B1u 20 B2g 36 B2u 33 B1g 40 Ag 2.237 2.240 2.242 2.257 2.260 2.263 2.266 2.285 21 B2g 20 B3g 37 B2u 23 B1u 37 B3u 21 B3g 18 Au 38 B3u 2.333 2.342 2.362 2.363 2.370 2.387 2.397 2.432 22 B2g 38 B2u 41 Ag 34 B1g 39 B2u 19 Au 22 B3g 35 B1g 2.450 2.472 2.476 2.512 2.526 2.534 2.550 2.572 39 B3u 24 B1u 40 B2u 20 Au 23 B2g 40 B3u 36 B1g 21 Au 2.583 2.597 2.603 2.630 2.633 2.641 2.648 2.655 23 B3g 41 B3u 42 Ag 37 B1g 43 Ag 25 B1u 41 B2u 22 Au 2.713 2.721 2.780 2.820 2.839 2.856 2.878 2.887 38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u 46 Ag 23 Au 2.895 2.916 2.928 2.946 2.958 2.995 3.005 3.028 43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 44 B3u 3.048 3.075 3.155 3.183 3.231 3.251 3.282 3.293 41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag 25 B3g 42 B1g 3.310 3.340 3.357 3.365 3.384 3.389 3.391 3.426 45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 26 B3g 24 Au 47 B3u 3.474 3.525 3.531 3.560 3.561 3.624 3.624 3.655 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 48 B2u 44 B1g 28 B1u 3.657 3.706 3.709 3.742 3.742 3.753 3.789 3.799 29 B1u 48 B3u 50 Ag 51 Ag 49 B2u 49 B3u 45 B1g 50 B2u 3.817 3.857 3.885 3.970 3.973 3.974 4.008 4.064 26 Au 50 B3u 46 B1g 28 B3g 47 B1g 28 B2g 29 B2g 27 Au 4.083 4.085 4.089 4.121 4.136 4.200 4.231 4.238 52 Ag 29 B3g 48 B1g 51 B3u 51 B2u 30 B1u 53 Ag 28 Au 4.298 4.331 4.364 4.368 4.375 4.403 4.417 4.524 30 B3g 54 Ag 29 Au 30 B2g 49 B1g 52 B2u 52 B3u 53 B2u 4.617 4.628 4.716 4.743 4.747 4.748 4.920 4.961 55 Ag 53 B3u 30 Au 50 B1g 54 B2u 54 B3u 51 B1g 52 B1g 4.976 5.087 5.121 5.274 5.332 5.343 5.423 5.455 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u 5.506 5.533 5.585 5.648 5.656 5.679 5.785 5.800 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 59 Ag 32 B3g 5.813 5.832 5.846 5.853 5.906 5.970 5.975 5.978 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 36 B1u 60 Ag 5.994 6.005 6.029 6.097 6.115 6.117 6.153 6.176 33 B2g 33 B3g 34 B2g 32 Au 57 B2u 61 Ag 58 B2u 34 B3g 6.196 6.219 6.227 6.230 6.236 6.277 6.319 6.322 55 B1g 37 B1u 59 B3u 62 Ag 33 Au 35 B2g 56 B1g 59 B2u 6.348 6.350 6.381 6.386 6.394 6.427 6.468 6.477 60 B2u 38 B1u 60 B3u 35 B3g 36 B2g 63 Ag 57 B1g 36 B3g 6.483 6.513 6.532 6.545 6.575 6.611 6.633 6.657 39 B1u 34 Au 61 B3u 37 B2g 64 Ag 61 B2u 37 B3g 62 B3u 6.677 6.710 6.717 6.736 6.758 6.781 6.800 6.842 58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u 63 B2u 64 B3u 6.864 6.890 6.909 6.940 6.979 7.041 7.084 7.101 59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g 61 B1g 36 Au 7.102 7.161 7.194 7.209 7.223 7.261 7.326 7.359 67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g 7.411 7.457 7.471 7.493 7.498 7.555 7.572 7.610 66 B3u 65 B2u 62 B1g 38 Au 68 Ag 63 B1g 66 B2u 67 B2u 7.665 7.709 7.740 7.757 7.833 7.888 7.933 7.935 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u 64 B1g 68 B3u 7.950 8.078 8.112 8.120 8.183 8.195 8.224 8.297 40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u 71 Ag 42 B3g 8.315 8.380 8.388 8.393 8.409 8.489 8.516 8.595 42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au 67 B1g 72 Ag 8.649 8.660 8.720 8.741 8.769 8.877 8.886 8.910 70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u 71 B2u 69 B1g 8.916 9.088 9.101 9.112 9.118 9.162 9.194 9.207 73 Ag 44 B2g 74 Ag 72 B3u 72 B2u 43 Au 70 B1g 44 B3g 9.266 9.288 9.299 9.356 9.402 9.444 9.485 9.535 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g 9.557 9.674 9.733 9.768 9.788 9.823 9.845 9.982 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u 10.165 10.227 10.238 10.282 10.298 10.400 10.422 10.588 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag 10.740 10.803 10.976 11.085 11.244 11.283 11.333 12.188 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g 12.330 12.828 12.957 13.711 25.043 25.203 25.310 25.532 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u Beta MOs, Unrestricted -- Occupied -- -10.190 -10.189 -10.189 -10.189 -0.866 -0.668 -0.600 -0.521 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.512 -0.401 -0.393 -0.328 -0.322 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u -- Virtual -- -0.115 -0.048 -0.005 0.005 0.007 0.025 0.037 0.050 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 0.054 0.057 0.063 0.065 0.069 0.073 0.076 0.078 7 Ag 5 B3u 5 B2u 2 B2g 2 B3g 1 Au 8 Ag 4 B1g 0.084 0.087 0.120 0.121 0.124 0.146 0.149 0.160 6 B3u 6 B2u 2 Au 5 B1g 7 B3u 8 B3u 9 Ag 7 B2u 0.169 0.170 0.177 0.180 0.201 0.205 0.206 0.210 8 B2u 3 B1u 10 Ag 6 B1g 9 B3u 4 B1u 11 Ag 9 B2u 0.213 0.222 0.222 0.236 0.247 0.249 0.251 0.257 3 B2g 3 B3g 7 B1g 8 B1g 4 B3g 10 B3u 4 B2g 12 Ag 0.269 0.275 0.291 0.306 0.308 0.322 0.326 0.335 3 Au 5 B1u 13 Ag 10 B2u 11 B3u 14 Ag 9 B1g 12 B3u 0.340 0.342 0.346 0.357 0.357 0.359 0.361 0.369 11 B2u 12 B2u 4 Au 5 B3g 13 B3u 5 B2g 5 Au 10 B1g 0.372 0.400 0.406 0.408 0.432 0.432 0.439 0.441 13 B2u 6 B1u 14 B3u 11 B1g 15 Ag 14 B2u 12 B1g 13 B1g 0.456 0.470 0.483 0.487 0.500 0.516 0.525 0.544 16 Ag 15 B3u 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u 0.560 0.561 0.567 0.568 0.572 0.596 0.598 0.608 6 Au 8 B1u 7 B3g 14 B1g 7 B2g 18 Ag 15 B1g 16 B2u 0.626 0.636 0.637 0.642 0.659 0.676 0.683 0.691 19 Ag 17 B3u 17 B2u 8 B2g 8 B3g 16 B1g 20 Ag 9 B1u 0.693 0.710 0.716 0.737 0.737 0.741 0.744 0.748 18 B3u 21 Ag 18 B2u 10 B1u 19 B3u 19 B2u 22 Ag 17 B1g 0.752 0.785 0.804 0.811 0.833 0.840 0.859 0.865 7 Au 8 Au 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 10 B3g 0.868 0.868 0.871 0.885 0.895 0.921 0.943 0.943 11 B1u 10 B2g 21 B2u 23 Ag 18 B1g 19 B1g 22 B3u 20 B1g 0.957 0.984 0.996 1.001 1.006 1.023 1.024 1.040 22 B2u 24 Ag 9 Au 25 Ag 21 B1g 23 B3u 23 B2u 11 B2g 1.044 1.045 1.053 1.071 1.083 1.102 1.116 1.124 10 Au 11 B3g 24 B3u 24 B2u 12 B1u 26 Ag 13 B1u 22 B1g 1.134 1.149 1.155 1.165 1.175 1.201 1.205 1.230 11 Au 12 B2g 25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 28 Ag 1.231 1.253 1.266 1.267 1.302 1.313 1.353 1.365 23 B1g 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u 1.377 1.381 1.382 1.438 1.453 1.472 1.472 1.479 27 B2u 14 B2g 14 B3g 25 B1g 29 Ag 13 Au 15 B1u 28 B3u 1.490 1.505 1.530 1.543 1.552 1.578 1.592 1.631 28 B2u 30 Ag 29 B3u 14 Au 31 Ag 29 B2u 26 B1g 30 B2u 1.640 1.646 1.649 1.657 1.680 1.682 1.699 1.712 27 B1g 16 B1u 30 B3u 28 B1g 32 Ag 17 B1u 29 B1g 15 B2g 1.717 1.732 1.735 1.791 1.826 1.845 1.869 1.871 31 B2u 15 B3g 31 B3u 33 Ag 16 B2g 32 B2u 34 Ag 16 B3g 1.873 1.893 1.904 1.905 1.913 1.927 1.928 1.929 32 B3u 18 B1u 17 B3g 17 B2g 33 B3u 35 Ag 15 Au 30 B1g 1.941 1.949 1.952 1.955 1.962 1.966 2.003 2.013 19 B1u 33 B2u 36 Ag 31 B1g 16 Au 37 Ag 32 B1g 18 B3g 2.025 2.035 2.060 2.065 2.085 2.092 2.103 2.124 20 B1u 38 Ag 18 B2g 19 B3g 17 Au 39 Ag 34 B3u 35 B3u 2.139 2.141 2.150 2.159 2.198 2.207 2.214 2.219 34 B2u 19 B2g 21 B1u 35 B2u 36 B3u 22 B1u 36 B2u 20 B2g 2.237 2.247 2.248 2.253 2.261 2.268 2.269 2.281 33 B1g 40 Ag 37 B2u 21 B2g 20 B3g 37 B3u 23 B1u 21 B3g 2.291 2.294 2.343 2.348 2.372 2.376 2.383 2.402 38 B3u 18 Au 22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au 2.412 2.451 2.458 2.484 2.490 2.525 2.539 2.547 22 B3g 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 23 B2g 40 B3u 2.556 2.594 2.595 2.609 2.610 2.636 2.645 2.653 36 B1g 21 Au 23 B3g 42 Ag 41 B3u 37 B1g 43 Ag 25 B1u 2.653 2.671 2.723 2.732 2.785 2.825 2.853 2.863 41 B2u 22 Au 38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u 2.883 2.900 2.901 2.922 2.934 2.961 2.964 3.005 46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 3.014 3.039 3.054 3.088 3.167 3.189 3.250 3.258 24 B3g 44 B3u 41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag 3.297 3.312 3.320 3.345 3.363 3.389 3.390 3.402 25 B3g 42 B1g 45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 24 Au 3.406 3.436 3.485 3.547 3.551 3.573 3.584 3.628 26 B3g 47 B3u 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 48 B2u 3.634 3.665 3.667 3.712 3.714 3.746 3.748 3.764 44 B1g 28 B1u 29 B1u 48 B3u 50 Ag 51 Ag 49 B2u 49 B3u 3.804 3.811 3.846 3.864 3.892 3.986 3.986 3.990 45 B1g 50 B2u 26 Au 50 B3u 46 B1g 28 B2g 47 B1g 28 B3g 4.025 4.086 4.093 4.097 4.100 4.125 4.140 4.215 29 B2g 27 Au 52 Ag 29 B3g 48 B1g 51 B3u 51 B2u 30 B1u 4.239 4.252 4.313 4.338 4.380 4.382 4.386 4.405 53 Ag 28 Au 30 B3g 54 Ag 49 B1g 30 B2g 29 Au 52 B2u 4.420 4.529 4.621 4.634 4.729 4.757 4.763 4.765 52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u 4.924 4.971 4.982 5.095 5.124 5.280 5.356 5.360 51 B1g 52 B1g 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 5.451 5.471 5.522 5.547 5.613 5.669 5.682 5.710 57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 5.798 5.825 5.831 5.856 5.869 5.882 5.915 5.987 59 Ag 32 B3g 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 60 Ag 5.991 6.003 6.015 6.047 6.076 6.128 6.134 6.139 58 B3u 36 B1u 33 B2g 33 B3g 34 B2g 57 B2u 32 Au 61 Ag 6.177 6.201 6.217 6.242 6.251 6.253 6.266 6.293 58 B2u 34 B3g 55 B1g 37 B1u 62 Ag 59 B3u 33 Au 35 B2g 6.339 6.342 6.365 6.366 6.400 6.404 6.410 6.441 56 B1g 59 B2u 38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag 6.487 6.492 6.510 6.517 6.542 6.556 6.593 6.633 57 B1g 36 B3g 39 B1u 34 Au 61 B3u 37 B2g 64 Ag 61 B2u 6.644 6.675 6.687 6.716 6.733 6.744 6.778 6.802 37 B3g 62 B3u 58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u 6.811 6.855 6.886 6.916 6.927 6.961 6.997 7.065 63 B2u 64 B3u 59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g 7.107 7.109 7.130 7.191 7.217 7.236 7.249 7.265 67 Ag 61 B1g 36 Au 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 7.347 7.389 7.415 7.467 7.480 7.501 7.516 7.577 37 Au 40 B3g 66 B3u 65 B2u 62 B1g 68 Ag 38 Au 63 B1g 7.581 7.613 7.690 7.737 7.744 7.762 7.835 7.903 66 B2u 67 B2u 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u 7.935 7.940 7.972 8.093 8.113 8.129 8.187 8.199 68 B3u 64 B1g 40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u 8.223 8.302 8.319 8.382 8.397 8.411 8.413 8.511 71 Ag 42 B3g 42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au 8.520 8.599 8.653 8.661 8.729 8.762 8.770 8.877 67 B1g 72 Ag 70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u 8.886 8.910 8.918 9.088 9.104 9.115 9.119 9.170 71 B2u 69 B1g 73 Ag 44 B2g 74 Ag 72 B3u 72 B2u 43 Au 9.194 9.213 9.270 9.291 9.301 9.370 9.405 9.447 70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 9.491 9.539 9.557 9.679 9.737 9.780 9.787 9.826 74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 9.849 9.980 10.178 10.228 10.250 10.282 10.298 10.402 73 B1g 75 B3u 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag 10.420 10.587 10.742 10.803 10.979 11.099 11.247 11.284 74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 11.335 12.188 12.329 12.827 12.957 13.712 25.054 25.214 78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 25.320 25.544 79 B1g 80 B3u -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.582042 0.503495 2 C -0.582042 0.503495 3 C -0.582042 0.503495 4 C -0.582042 0.503495 5 H 0.582042 -0.003495 6 H 0.582042 -0.003495 7 H 0.582042 -0.003495 8 H 0.582042 -0.003495 -------------------------------------------------------- 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 -21.1522 XY 0.0000 YY -22.9507 XZ -0.0000 YZ -0.0000 ZZ -27.2972 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 -137.2640 XXXY 0.0000 XXYY -34.2953 XYYY 0.0000 YYYY -119.1857 XXXZ -0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -33.1295 XYZZ 0.0000 YYZZ -30.4187 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -35.4923 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar109:35:042021MonMar109:35:042021\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: 4898.04s(wall), 4896.16s(cpu) Mon Mar 1 09:35:04 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************