Running Job 1 of 1 AVQZ/CBD_eom_sf_ccsd_avqz.inp qchem AVQZ/CBD_eom_sf_ccsd_avqz.inp_42832.0 /mnt/beegfs/tmpdir/qchem42832/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_eom_sf_ccsd_avqz.inp_42832.0 /mnt/beegfs/tmpdir/qchem42832/ 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 Tue Feb 9 09:01:38 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem42832// 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 Core orbitals will be frozen Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment EOM-SF-CCSD $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 = eom-ccsd BASIS = aug-cc-pVQZ SCF_CONVERGENCE = 9 MAX_SCF_CYCLES = 100 SF_STATES = [2,2,0,0,0,0,0,0] UNRESTRICTED = 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 memory of 5000 MB is distributed as follows: MEM_STATIC is set to 192 MB QALLOC/CCMAN JOB total memory use is 4808 MB Warning: actual memory use might exceed 5000 MB 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-14 yielded 9186 shell pairs There are 127274 function pairs ( 205942 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 ----------------------------------------------------------------------- Hartree-Fock A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -155.1299375991 7.07e-03 2 -153.6296355911 4.97e-04 3 -153.6736336854 1.34e-04 4 -153.6775396512 4.16e-05 5 -153.6778039682 1.16e-05 6 -153.6778461209 5.23e-06 7 -153.6778580879 1.96e-06 8 -153.6778600566 4.07e-07 9 -153.6778601327 9.16e-08 10 -153.6778601364 2.23e-08 11 -153.6778601362 5.48e-09 12 -153.6778601367 1.18e-09 13 -153.6778601358 2.46e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1321.20s wall 1321.00s = 2.019348028 SCF energy in the final basis set = -153.6778601358 Total energy in the final basis set = -153.6778601358 ------------------------------------------------------------------------------ CCMAN2: suite of methods based on coupled cluster and equation of motion theories. Components: * libvmm-1.3-trunk by Evgeny Epifanovsky, Ilya Kaliman. * libtensor-2.5-trunk by Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, Ilya Kaliman. * libcc-2.5-trunk by Evgeny Epifanovsky, Arik Landau, Tomasz Kus, Kirill Khistyaev, Dmitry Zuev, Prashant Manohar, Xintian Feng, Anna Krylov, Matthew Goldey, Alec White, Thomas Jagau, Kaushik Nanda, Anastasia Gunina, Alexander Kunitsa, Joonho Lee. CCMAN original authors: Anna I. Krylov, C. David Sherrill, Steven R. Gwaltney, Edward F. C. Byrd (2000) Sergey V. Levchenko, Lyudmila V. Slipchenko, Tao Wang, Ana-Maria C. Cristian (2003) Piotr A. Pieniazek, C. Melania Oana, Evgeny Epifanovsky (2007) Prashant Manohar (2009) ------------------------------------------------------------------------------ Allocating and initializing 4808MB of RAM... Calculation will run on 1 core. Alpha MOs, Unrestricted -- Occupied -- -11.253 -11.253 -11.252 -11.251 -1.187 -0.948 -0.854 -0.719 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g -0.707 -0.566 -0.565 -0.551 -0.464 -0.344 -0.241 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g -- Virtual -- 0.027 0.031 0.032 0.044 0.078 0.085 0.094 0.095 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 2 B2g 2 B3g 0.096 0.097 0.099 0.108 0.119 0.119 0.119 0.121 5 B3u 5 B2u 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag 0.141 0.167 0.188 0.204 0.217 0.228 0.230 0.234 5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 3 B1u 8 B2u 0.243 0.245 0.263 0.263 0.271 0.274 0.276 0.278 10 Ag 6 B1g 11 Ag 7 B1g 3 B2g 4 B1u 9 B3u 3 B3g 0.282 0.300 0.303 0.318 0.325 0.332 0.348 0.356 9 B2u 4 B3g 4 B2g 8 B1g 12 Ag 3 Au 10 B3u 10 B2u 0.358 0.364 0.368 0.385 0.391 0.393 0.394 0.412 5 B1u 11 B3u 13 Ag 14 Ag 4 Au 12 B3u 11 B2u 5 Au 0.416 0.419 0.422 0.427 0.432 0.457 0.467 0.479 5 B3g 13 B3u 5 B2g 12 B2u 9 B1g 13 B2u 10 B1g 11 B1g 0.481 0.483 0.487 0.507 0.509 0.531 0.545 0.567 14 B3u 12 B1g 6 B1u 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u 0.581 0.584 0.587 0.605 0.650 0.650 0.666 0.670 6 B2g 15 B2u 17 Ag 6 B3g 7 B1u 16 B3u 6 Au 8 B1u 0.674 0.681 0.686 0.692 0.725 0.737 0.740 0.743 7 B3g 7 B2g 14 B1g 18 Ag 15 B1g 19 Ag 16 B2u 17 B3u 0.745 0.756 0.756 0.785 0.788 0.794 0.811 0.814 8 B2g 17 B2u 8 B3g 16 B1g 18 B3u 20 Ag 21 Ag 18 B2u 0.814 0.836 0.843 0.844 0.848 0.853 0.865 0.890 9 B1u 10 B1u 19 B3u 19 B2u 7 Au 22 Ag 17 B1g 8 Au 0.930 0.943 0.947 0.953 0.959 0.966 0.981 0.982 20 B3u 9 B3g 20 B2u 9 B2g 21 B3u 21 B2u 10 B2g 10 B3g 0.996 1.012 1.025 1.035 1.062 1.077 1.097 1.102 11 B1u 18 B1g 23 Ag 19 B1g 22 B3u 22 B2u 20 B1g 9 Au 1.114 1.137 1.146 1.166 1.168 1.170 1.183 1.185 24 Ag 25 Ag 23 B2u 10 Au 21 B1g 23 B3u 11 B2g 24 B3u 1.193 1.220 1.244 1.260 1.260 1.263 1.264 1.286 11 B3g 12 B1u 24 B2u 22 B1g 11 Au 26 Ag 13 B1u 12 B2g 1.287 1.310 1.334 1.346 1.348 1.349 1.378 1.394 25 B3u 25 B2u 14 B1u 12 B3g 23 B1g 27 Ag 28 Ag 13 B3g 1.412 1.417 1.434 1.474 1.509 1.514 1.531 1.533 13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 27 B2u 14 B3g 1.534 1.605 1.613 1.627 1.627 1.638 1.654 1.655 14 B2g 25 B1g 29 Ag 13 Au 28 B3u 28 B2u 30 Ag 15 B1u 1.692 1.693 1.750 1.754 1.783 1.791 1.801 1.813 29 B3u 14 Au 26 B1g 29 B2u 27 B1g 31 Ag 30 B3u 30 B2u 1.820 1.822 1.863 1.874 1.877 1.883 1.887 1.896 28 B1g 16 B1u 17 B1u 29 B1g 15 B2g 15 B3g 31 B2u 32 Ag 1.926 1.995 1.996 2.002 2.022 2.034 2.040 2.053 31 B3u 32 B2u 33 Ag 16 B2g 16 B3g 32 B3u 34 Ag 17 B2g 2.070 2.077 2.086 2.093 2.096 2.114 2.115 2.128 18 B1u 17 B3g 35 Ag 30 B1g 15 Au 33 B3u 31 B1g 16 Au 2.131 2.137 2.160 2.167 2.172 2.197 2.227 2.236 19 B1u 36 Ag 33 B2u 32 B1g 37 Ag 18 B3g 17 Au 20 B1u 2.245 2.251 2.282 2.294 2.308 2.313 2.318 2.334 18 B2g 38 Ag 19 B3g 34 B3u 39 Ag 34 B2u 35 B3u 35 B2u 2.363 2.363 2.363 2.389 2.419 2.427 2.427 2.440 21 B1u 36 B3u 19 B2g 36 B2u 33 B1g 20 B2g 22 B1u 37 B2u 2.442 2.450 2.458 2.462 2.467 2.493 2.504 2.526 37 B3u 40 Ag 23 B1u 21 B2g 20 B3g 21 B3g 18 Au 38 B3u 2.533 2.540 2.581 2.595 2.607 2.615 2.615 2.665 22 B2g 34 B1g 38 B2u 19 Au 39 B2u 22 B3g 41 Ag 35 B1g 2.679 2.698 2.701 2.730 2.741 2.746 2.762 2.806 39 B3u 40 B2u 24 B1u 20 Au 36 B1g 40 B3u 23 B2g 21 Au 2.817 2.827 2.846 2.861 2.863 2.883 2.899 2.901 23 B3g 42 Ag 37 B1g 43 Ag 41 B3u 22 Au 41 B2u 25 B1u 2.951 2.957 3.014 3.066 3.096 3.098 3.120 3.126 38 B1g 44 Ag 39 B1g 42 B3u 42 B2u 45 Ag 46 Ag 23 Au 3.127 3.161 3.169 3.202 3.216 3.227 3.248 3.275 43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 41 B1g 3.283 3.314 3.415 3.421 3.501 3.526 3.541 3.548 44 B3u 44 B2u 45 B3u 25 B2g 27 B1u 48 Ag 25 B3g 42 B1g 3.575 3.625 3.636 3.644 3.659 3.663 3.675 3.698 45 B2u 24 Au 46 B3u 49 Ag 26 B2g 26 B3g 46 B2u 47 B3u 3.720 3.811 3.811 3.826 3.843 3.878 3.909 3.920 43 B1g 27 B2g 25 Au 47 B2u 27 B3g 44 B1g 28 B1u 48 B2u 3.922 3.986 3.999 4.021 4.032 4.049 4.063 4.069 29 B1u 50 Ag 48 B3u 49 B3u 49 B2u 51 Ag 45 B1g 50 B2u 4.136 4.166 4.179 4.227 4.248 4.258 4.279 4.343 26 Au 46 B1g 50 B3u 28 B2g 47 B1g 28 B3g 29 B2g 29 B3g 4.348 4.386 4.398 4.425 4.448 4.497 4.502 4.537 27 Au 52 Ag 48 B1g 51 B2u 51 B3u 28 Au 30 B1u 53 Ag 4.592 4.650 4.660 4.674 4.702 4.707 4.713 4.865 30 B3g 29 Au 30 B2g 54 Ag 52 B2u 49 B1g 52 B3u 53 B2u 4.920 4.944 5.001 5.071 5.073 5.085 5.201 5.280 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u 51 B1g 55 B3u 5.293 5.384 5.418 5.584 5.692 5.698 5.785 5.815 52 B1g 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u 5.867 5.897 5.967 6.007 6.029 6.045 6.160 6.168 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 32 B3g 59 Ag 6.183 6.188 6.208 6.245 6.282 6.327 6.360 6.365 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 60 Ag 33 B2g 6.419 6.427 6.467 6.491 6.492 6.507 6.512 6.558 36 B1u 33 B3g 34 B2g 32 Au 57 B2u 58 B2u 61 Ag 55 B1g 6.576 6.607 6.613 6.625 6.646 6.669 6.701 6.705 34 B3g 37 B1u 59 B3u 62 Ag 35 B2g 56 B1g 33 Au 59 B2u 6.711 6.745 6.764 6.772 6.776 6.820 6.825 6.833 38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag 36 B3g 34 Au 6.859 6.886 6.908 6.917 6.975 6.986 6.996 7.042 57 B1g 39 B1u 37 B2g 61 B3u 37 B3g 64 Ag 61 B2u 62 B3u 7.051 7.053 7.085 7.121 7.128 7.179 7.181 7.225 65 Ag 58 B1g 62 B2u 35 Au 66 Ag 63 B3u 63 B2u 64 B3u 7.243 7.281 7.297 7.334 7.382 7.445 7.483 7.496 59 B1g 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g 61 B1g 36 Au 7.542 7.583 7.587 7.621 7.648 7.683 7.701 7.782 67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g 7.827 7.836 7.897 7.899 7.916 7.968 7.984 8.035 66 B3u 65 B2u 68 Ag 38 Au 62 B1g 63 B1g 66 B2u 67 B2u 8.080 8.120 8.150 8.155 8.251 8.260 8.294 8.345 39 Au 41 B2g 67 B3u 69 Ag 68 B2u 42 B1u 64 B1g 68 B3u 8.353 8.449 8.493 8.503 8.551 8.594 8.602 8.649 40 Au 41 B3g 65 B1g 70 Ag 43 B1u 71 Ag 69 B3u 42 B3g 8.669 8.750 8.775 8.776 8.815 8.891 8.941 9.032 42 B2g 41 Au 43 B2g 69 B2u 66 B1g 42 Au 67 B1g 72 Ag 9.039 9.042 9.118 9.154 9.157 9.250 9.250 9.284 70 B3u 70 B2u 68 B1g 43 B3g 71 B3u 71 B2u 44 B1u 69 B1g 9.329 9.458 9.514 9.535 9.539 9.542 9.562 9.595 73 Ag 44 B2g 72 B3u 43 Au 74 Ag 72 B2u 70 B1g 44 B3g 9.663 9.694 9.703 9.767 9.800 9.841 9.944 9.956 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g 9.999 10.112 10.131 10.183 10.203 10.277 10.282 10.386 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u 10.586 10.656 10.674 10.761 10.771 10.818 10.829 11.007 46 B2g 46 B3g 75 B2u 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag 11.189 11.314 11.411 11.505 11.712 11.713 11.779 12.623 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g 12.857 13.361 13.492 14.238 26.155 26.319 26.424 26.649 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u Beta MOs, Unrestricted -- Occupied -- -11.243 -11.242 -11.241 -11.241 -1.140 -0.891 -0.805 -0.695 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.692 -0.556 -0.535 -0.452 -0.382 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u -- Virtual -- 0.028 0.032 0.032 0.044 0.046 0.077 0.082 0.085 5 Ag 4 B3u 4 B2u 3 B1g 1 B2g 1 B3g 2 B1u 6 Ag 0.097 0.098 0.100 0.108 0.114 0.119 0.120 0.120 5 B3u 5 B2u 7 Ag 2 B2g 1 Au 6 B3u 6 B2u 4 B1g 0.123 0.140 0.141 0.190 0.208 0.224 0.233 0.235 8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 3 B1u 0.237 0.244 0.249 0.256 0.264 0.265 0.278 0.283 8 B2u 10 Ag 6 B1g 2 Au 7 B1g 11 Ag 9 B3u 9 B2u 0.284 0.286 0.295 0.308 0.314 0.319 0.328 0.355 4 B1u 3 B2g 3 B3g 4 B2g 4 B3g 8 B1g 12 Ag 10 B3u 0.357 0.368 0.369 0.375 0.383 0.387 0.395 0.397 10 B2u 5 B1u 13 Ag 11 B3u 3 Au 14 Ag 11 B2u 12 B3u 0.409 0.414 0.421 0.424 0.428 0.434 0.446 0.470 4 Au 5 Au 5 B3g 13 B3u 5 B2g 12 B2u 9 B1g 10 B1g 0.472 0.479 0.482 0.487 0.503 0.510 0.513 0.534 13 B2u 11 B1g 14 B3u 12 B1g 6 B1u 14 B2u 13 B1g 15 Ag 0.547 0.575 0.592 0.592 0.603 0.634 0.656 0.663 16 Ag 15 B3u 17 Ag 15 B2u 6 B2g 6 B3g 16 B3u 7 B1u 0.684 0.688 0.697 0.699 0.702 0.703 0.731 0.741 7 B3g 7 B2g 18 Ag 14 B1g 6 Au 8 B1u 15 B1g 19 Ag 0.743 0.746 0.753 0.762 0.768 0.796 0.799 0.799 16 B2u 17 B3u 8 B2g 8 B3g 17 B2u 16 B1g 18 B3u 20 Ag 0.815 0.822 0.830 0.844 0.846 0.849 0.854 0.855 21 Ag 18 B2u 9 B1u 10 B1u 19 B3u 19 B2u 7 Au 22 Ag 0.875 0.894 0.932 0.950 0.958 0.961 0.968 0.970 17 B1g 8 Au 20 B3u 20 B2u 9 B3g 21 B3u 21 B2u 9 B2g 0.988 0.989 1.011 1.014 1.030 1.036 1.066 1.080 10 B2g 10 B3g 11 B1u 18 B1g 23 Ag 19 B1g 22 B3u 22 B2u 1.107 1.108 1.121 1.141 1.151 1.174 1.176 1.176 9 Au 20 B1g 24 Ag 25 Ag 23 B2u 23 B3u 21 B1g 10 Au 1.191 1.210 1.226 1.242 1.250 1.263 1.266 1.271 24 B3u 11 B2g 11 B3g 12 B1u 24 B2u 22 B1g 26 Ag 13 B1u 1.276 1.295 1.299 1.321 1.351 1.352 1.355 1.355 11 Au 12 B2g 25 B3u 25 B2u 14 B1u 23 B1g 12 B3g 27 Ag 1.389 1.411 1.423 1.431 1.444 1.481 1.518 1.519 28 Ag 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u 1.533 1.541 1.545 1.615 1.618 1.631 1.638 1.640 27 B2u 14 B3g 14 B2g 25 B1g 29 Ag 28 B3u 13 Au 28 B2u 1.658 1.679 1.695 1.702 1.750 1.757 1.784 1.795 30 Ag 15 B1u 29 B3u 14 Au 26 B1g 29 B2u 27 B1g 31 Ag 1.803 1.823 1.824 1.833 1.873 1.877 1.883 1.885 30 B3u 28 B1g 30 B2u 16 B1u 17 B1u 29 B1g 15 B2g 15 B3g 1.890 1.905 1.933 1.995 1.998 2.016 2.027 2.037 31 B2u 32 Ag 31 B3u 32 B2u 33 Ag 16 B2g 16 B3g 32 B3u 2.052 2.057 2.076 2.084 2.088 2.096 2.102 2.117 34 Ag 17 B2g 18 B1u 17 B3g 35 Ag 30 B1g 15 Au 31 B1g 2.117 2.139 2.143 2.147 2.164 2.172 2.177 2.213 33 B3u 16 Au 19 B1u 36 Ag 33 B2u 32 B1g 37 Ag 18 B3g 2.231 2.252 2.253 2.259 2.304 2.306 2.315 2.319 17 Au 20 B1u 38 Ag 18 B2g 34 B3u 19 B3g 39 Ag 34 B2u 2.324 2.340 2.367 2.380 2.390 2.394 2.425 2.442 35 B3u 35 B2u 36 B3u 21 B1u 19 B2g 36 B2u 33 B1g 22 B1u 2.447 2.450 2.451 2.458 2.470 2.475 2.485 2.509 20 B2g 37 B2u 37 B3u 40 Ag 23 B1u 21 B2g 20 B3g 21 B3g 2.528 2.535 2.541 2.545 2.587 2.609 2.614 2.626 18 Au 38 B3u 22 B2g 34 B1g 38 B2u 19 Au 39 B2u 22 B3g 2.631 2.679 2.686 2.709 2.713 2.739 2.748 2.754 41 Ag 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 36 B1g 40 B3u 2.773 2.823 2.826 2.832 2.851 2.870 2.877 2.895 23 B2g 21 Au 23 B3g 42 Ag 37 B1g 43 Ag 41 B3u 22 Au 2.905 2.912 2.957 2.967 3.017 3.074 3.102 3.102 41 B2u 25 B1u 38 B1g 44 Ag 39 B1g 42 B3u 42 B2u 45 Ag 3.124 3.131 3.134 3.165 3.175 3.215 3.220 3.233 46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 3.254 3.280 3.291 3.322 3.419 3.431 3.516 3.531 24 B3g 41 B1g 44 B3u 44 B2u 45 B3u 25 B2g 27 B1u 48 Ag 3.552 3.560 3.581 3.631 3.640 3.648 3.675 3.677 25 B3g 42 B1g 45 B2u 24 Au 46 B3u 49 Ag 26 B3g 26 B2g 3.680 3.704 3.725 3.818 3.826 3.837 3.857 3.884 46 B2u 47 B3u 43 B1g 25 Au 27 B2g 47 B2u 27 B3g 44 B1g 3.916 3.924 3.929 3.989 4.005 4.024 4.035 4.052 28 B1u 48 B2u 29 B1u 50 Ag 48 B3u 49 B3u 49 B2u 51 Ag 4.071 4.075 4.157 4.171 4.184 4.233 4.256 4.272 45 B1g 50 B2u 26 Au 46 B1g 50 B3u 28 B2g 47 B1g 28 B3g 4.289 4.350 4.359 4.394 4.402 4.429 4.452 4.508 29 B2g 29 B3g 27 Au 52 Ag 48 B1g 51 B2u 51 B3u 28 Au 4.511 4.542 4.601 4.661 4.668 4.682 4.704 4.712 30 B1u 53 Ag 30 B3g 29 Au 30 B2g 54 Ag 52 B2u 49 B1g 4.715 4.868 4.922 4.947 5.007 5.078 5.086 5.097 52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u 5.203 5.285 5.298 5.388 5.421 5.588 5.705 5.707 51 B1g 55 B3u 52 B1g 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 5.798 5.824 5.876 5.906 5.983 6.018 6.043 6.061 57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 6.172 6.176 6.194 6.199 6.220 6.261 6.289 6.337 32 B3g 59 Ag 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 6.366 6.375 6.439 6.446 6.492 6.500 6.508 6.517 60 Ag 33 B2g 36 B1u 33 B3g 34 B2g 57 B2u 32 Au 58 B2u 6.524 6.567 6.593 6.620 6.627 6.635 6.655 6.678 61 Ag 55 B1g 34 B3g 37 B1u 59 B3u 62 Ag 35 B2g 56 B1g 6.713 6.718 6.724 6.756 6.772 6.783 6.786 6.828 59 B2u 38 B1u 33 Au 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag 6.833 6.836 6.869 6.903 6.917 6.923 6.981 6.995 36 B3g 34 Au 57 B1g 39 B1u 37 B2g 61 B3u 37 B3g 64 Ag 7.005 7.051 7.056 7.059 7.093 7.130 7.132 7.186 61 B2u 62 B3u 65 Ag 58 B1g 62 B2u 35 Au 66 Ag 63 B3u 7.189 7.236 7.253 7.291 7.309 7.348 7.390 7.458 63 B2u 64 B3u 59 B1g 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g 7.495 7.509 7.546 7.597 7.599 7.635 7.663 7.687 61 B1g 36 Au 67 Ag 64 B2u 41 B1u 40 B2g 39 B3g 65 B3u 7.710 7.797 7.830 7.841 7.900 7.911 7.921 7.977 37 Au 40 B3g 66 B3u 65 B2u 68 Ag 38 Au 62 B1g 63 B1g 7.989 8.037 8.093 8.133 8.153 8.158 8.253 8.268 66 B2u 67 B2u 39 Au 41 B2g 67 B3u 69 Ag 68 B2u 42 B1u 8.297 8.346 8.363 8.456 8.497 8.504 8.552 8.594 64 B1g 68 B3u 40 Au 41 B3g 65 B1g 70 Ag 43 B1u 71 Ag 8.605 8.651 8.670 8.753 8.778 8.783 8.818 8.902 69 B3u 42 B3g 42 B2g 41 Au 69 B2u 43 B2g 66 B1g 42 Au 8.943 9.035 9.040 9.044 9.122 9.158 9.163 9.250 67 B1g 72 Ag 70 B3u 70 B2u 68 B1g 71 B3u 43 B3g 44 B1u 9.250 9.285 9.330 9.458 9.515 9.538 9.541 9.542 71 B2u 69 B1g 73 Ag 44 B2g 72 B3u 43 Au 74 Ag 72 B2u 9.563 9.598 9.664 9.696 9.705 9.773 9.801 9.842 70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 9.948 9.958 10.000 10.115 10.132 10.188 10.203 10.279 74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 10.284 10.385 10.591 10.661 10.675 10.761 10.771 10.820 73 B1g 75 B3u 46 B2g 46 B3g 75 B2u 76 B3u 76 B2u 77 Ag 10.828 11.008 11.191 11.314 11.412 11.510 11.714 11.714 74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 11.780 12.624 12.857 13.361 13.493 14.239 26.162 26.325 78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 26.430 26.656 79 B1g 80 B3u Occupation and symmetry of molecular orbitals Point group: D2h (8 irreducible representations). Ag B1g B2g B3g Au B1u B2u B3u All ------------------------------------------------------------------------ All molecular orbitals: - Alpha 80 79 46 46 46 46 80 80 503 - Beta 80 79 46 46 46 46 80 80 503 ------------------------------------------------------------------------ Alpha orbitals: - Frozen occupied 1 1 0 0 0 0 1 1 4 - Active occupied 3 1 1 1 0 1 2 2 11 - Active virtual 76 77 45 45 46 45 77 77 488 - Frozen virtual 0 0 0 0 0 0 0 0 0 ------------------------------------------------------------------------ Beta orbitals: - Frozen occupied 1 1 0 0 0 0 1 1 4 - Active occupied 3 1 0 0 0 1 2 2 9 - Active virtual 76 77 46 46 46 45 77 77 490 - Frozen virtual 0 0 0 0 0 0 0 0 0 ------------------------------------------------------------------------ Import integrals: CPU 0.00 s wall 0.00 s Import integrals: CPU 9353.52 s wall 33727.07 s MP2 amplitudes: CPU 15.82 s wall 578.04 s Running a double precision version CCSD T amplitudes will be solved using DIIS. Start Size MaxIter EConv TConv 3 7 100 1.00e-06 1.00e-04 ------------------------------------------------------------------------------ Energy (a.u.) Ediff Tdiff Comment ------------------------------------------------------------------------------ -154.33358564 1 -154.32717356 6.41e-03 7.88e-01 Step took 2:31.26. 2 -154.34613565 1.90e-02 9.61e-02 3 -154.34621509 7.94e-05 3.62e-02 4 -154.34812808 1.91e-03 1.06e-02 Switched to DIIS steps. 5 -154.34867110 5.43e-04 9.40e-03 6 -154.34868012 9.02e-06 2.02e-03 7 -154.34867658 3.54e-06 6.15e-04 8 -154.34867727 6.94e-07 2.06e-04 9 -154.34867769 4.12e-07 6.36e-05 ------------------------------------------------------------------------------ -154.34867769 CCSD T converged. End of double precision SCF energy = -153.67786014 MP2 energy = -154.33358564 CCSD correlation energy = -0.67081755 CCSD total energy = -154.34867769 CCSD T1^2 = 0.0057 T2^2 = 0.2451 Leading amplitudes: Amplitude Orbitals with energies -0.0293 1 (B1u) B -> 5 (B1u) B -0.3824 0.3680 -0.0215 1 (B1u) B -> 2 (B1u) B -0.3824 0.0822 0.0179 1 (B1u) B -> 9 (B1u) B -0.3824 0.8303 0.0171 1 (B1u) B -> 7 (B1u) B -0.3824 0.6629 Amplitude Orbitals with energies -0.0838 1 (B3g) A 1 (B1u) B -> 2 (Au) A 1 (B2g) B -0.2412 -0.3824 0.1667 0.0456 0.0838 1 (B3g) A 1 (B1u) B -> 1 (B2g) B 2 (Au) A -0.2412 -0.3824 0.0456 0.1667 0.0838 1 (B1u) B 1 (B3g) A -> 2 (Au) A 1 (B2g) B -0.3824 -0.2412 0.1667 0.0456 -0.0838 1 (B1u) B 1 (B3g) A -> 1 (B2g) B 2 (Au) A -0.3824 -0.2412 0.0456 0.1667 Computing CCSD intermediates for later calculations in double precision