Running Job 1 of 1 cbutadiene_square_sf_adc2.inp qchem cbutadiene_square_sf_adc2.inp_36049.0 /mnt/beegfs/tmpdir/qchem36049/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_adc2.inp_36049.0 /mnt/beegfs/tmpdir/qchem36049/ 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 Dec 15 09:39:14 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem36049// 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-ADC2 $end $molecule 0 3 C C 1 cc C 2 cc 1 ccc C 3 cc 2 ccc 1 dihc H 1 hc 2 hcc 3 dihh H 2 hc 3 hcc 4 dihh H 3 hc 4 hcc 1 dihh H 4 hc 1 hcc 2 dihh cc 1.439000 ccc 90.000 ccc 90.000 dihc 0.000 hc 1.073000 hcc 135.000 dihh 180.000 $end $rem JOBTYPE = sp METHOD = ADC(2) BASIS = CC-PVTZ PURECART = 2222 MEM_TOTAL = 4000 MEM_STATIC = 100 EE_TRIPLETS = 3 EE_SINGLETS = 3 N_FROZEN_CORE = 0 SF_STATES = 2 SPIN_FLIP = TRUE UNRESTRICTED = TRUE RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 1.0175266581 -0.0000000000 -0.0000000000 2 C -0.0000000000 1.0175266581 0.0000000000 3 C -1.0175266581 0.0000000000 0.0000000000 4 C -0.0000000000 -1.0175266581 -0.0000000000 5 H 2.0905266581 -0.0000000000 -0.0000000000 6 H -0.0000000000 2.0905266581 -0.0000000000 7 H -2.0905266581 -0.0000000000 0.0000000000 8 H 0.0000000000 -2.0905266581 -0.0000000000 ---------------------------------------------------------------- Molecular Point Group D2h NOp = 8 Largest Abelian Subgroup D2h NOp = 8 Nuclear Repulsion Energy = 99.49319151 hartrees There are 15 alpha and 13 beta electrons Q-Chem warning in module forms1/BasisType.C, line 1983: You are not using the predefined 5D/6D in this basis set. Requested basis set is cc-pVTZ There are 64 shells and 200 basis functions Total memory of 4000 MB is distributed as follows: MEM_STATIC is set to 100 MB QALLOC/CCMAN JOB total memory use is 3900 MB Warning: actual memory use might exceed 4000 MB Total QAlloc Memory Limit 4000 MB Mega-Array Size 98 MB MEM_STATIC part 100 MB Distance Matrix (Angstroms) C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) C ( 2) 1.439000 C ( 3) 2.035053 1.439000 C ( 4) 1.439000 2.035053 1.439000 H ( 5) 1.073000 2.325008 3.108053 2.325008 H ( 6) 2.325008 1.073000 2.325008 3.108053 2.956451 H ( 7) 3.108053 2.325008 1.073000 2.325008 4.181053 2.956451 H ( 8) 2.325008 3.108053 2.325008 1.073000 2.956451 4.181053 H ( 7) H ( 8) 2.956451 A cutoff of 1.0D-11 yielded 2048 shell pairs There are 20278 function pairs Smallest overlap matrix eigenvalue = 3.56E-05 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00 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 10.376820 electrons An unrestricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -32.2778287546 4.66E-02 2 -98.0509551843 1.29E-01 3 -103.5055709772 1.23E-01 4 -103.6380244370 1.23E-01 5 -103.6118979944 1.23E-01 6 -103.5764953164 1.23E-01 7 -103.5618163860 1.23E-01 8 -103.5701634681 1.23E-01 9 -103.6151767669 1.23E-01 10 -139.3038504835 4.03E-02 11 -148.4507452223 3.08E-02 12 -153.4106749383 6.56E-03 13 -153.6814538298 1.93E-03 14 -153.7033688819 3.30E-04 15 -153.7049555453 8.08E-05 16 -153.7052979512 2.45E-05 17 -153.7054247359 9.70E-06 18 -153.7054702252 4.00E-06 19 -153.7054802701 6.47E-07 20 -153.7054804596 1.97E-07 21 -153.7054804823 5.49E-08 22 -153.7054804865 1.36E-08 23 -153.7054804871 4.29E-09 Convergence criterion met --------------------------------------- = 2.0174 SCF time: CPU 37.26 s wall 49.73 s SCF energy in the final basis set = -153.70548049 Total energy in the final basis set = -153.70548049 ================================================================================ | | | A D C M A N | | | ------------------------------------------------------------------------------ | | | Components: | | | | - libvmm - 1.3-trunk | | Authors: | | Evgeny Epifanovsky, Ilya Kaliman | | | | - libtensor - 2.5-trunk | | Authors: | | Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, | | Ilya Kaliman | | | | - libwfa - 1.1-beta | | Authors: | | Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit | | | | - libadc - 1.1-trunk | | Authors: | | Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | | Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel | | | | - adcman - 2.6-trunk | | Authors: | | Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | | Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, | | Matthias Schneider, Jan Wenzel, Andreas Dreuw | | | | Authors of earlier versions of ADCMAN: | | Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit | | | ================================================================================ Alpha MOs, Unrestricted -- Occupied -- -11.246 -11.246 -11.246 -11.245 -1.190 -0.895 -0.895 -0.716 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag -0.706 -0.564 -0.550 -0.516 -0.516 -0.289 -0.289 5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g -- Virtual -- 0.161 0.169 0.174 0.174 0.180 0.296 0.297 0.297 6 Ag 2 B1u 4 B3u 4 B2u 7 Ag 8 Ag 5 B3u 5 B2u 0.366 0.382 0.426 0.459 0.459 0.470 0.470 0.488 2 B1g 3 B1u 3 B1g 2 B2g 2 B3g 6 B3u 6 B2u 9 Ag 0.511 0.561 0.582 0.594 0.594 0.605 0.645 0.645 10 Ag 4 B1u 11 Ag 7 B3u 7 B2u 12 Ag 8 B3u 8 B2u 0.719 0.725 0.759 0.847 0.847 0.891 0.891 0.936 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g 3 B3g 13 Ag 1.046 1.072 1.085 1.098 1.163 1.163 1.172 1.198 14 Ag 15 Ag 16 Ag 5 B1g 10 B2u 10 B3u 6 B1u 4 B2g 1.198 1.202 1.274 1.274 1.351 1.353 1.353 1.380 4 B3g 7 B1u 11 B3u 11 B2u 6 B1g 12 B3u 12 B2u 7 B1g 1.459 1.498 1.506 1.517 1.517 1.529 1.529 1.611 2 Au 17 Ag 18 Ag 5 B2g 5 B3g 13 B3u 13 B2u 19 Ag 1.646 1.800 1.803 1.827 1.860 1.894 1.894 2.079 8 B1u 20 Ag 8 B1g 21 Ag 9 B1u 14 B2u 14 B3u 6 B2g 2.079 2.087 2.244 2.395 2.395 2.628 2.645 2.663 6 B3g 22 Ag 9 B1g 15 B3u 15 B2u 23 Ag 24 Ag 3 Au 2.664 2.684 2.684 2.695 2.752 2.799 2.846 2.846 10 B1u 16 B3u 16 B2u 11 B1u 12 B1u 10 B1g 17 B3u 17 B2u 2.928 2.928 3.038 3.038 3.053 3.106 3.178 3.205 7 B3g 7 B2g 18 B3u 18 B2u 25 Ag 11 B1g 12 B1g 26 Ag 3.208 3.208 3.231 3.301 3.301 3.321 3.373 3.387 19 B3u 19 B2u 27 Ag 8 B2g 8 B3g 13 B1u 4 Au 9 B2g 3.387 3.421 3.443 3.443 3.458 3.460 3.483 3.483 9 B3g 14 B1u 20 B3u 20 B2u 28 Ag 5 Au 10 B3g 10 B2g 3.547 3.610 3.620 3.682 3.682 3.805 3.808 3.808 29 Ag 30 Ag 13 B1g 21 B3u 21 B2u 6 Au 22 B3u 22 B2u 3.838 3.840 3.878 3.878 3.881 3.913 3.913 3.920 15 B1u 14 B1g 11 B3g 11 B2g 31 Ag 23 B2u 23 B3u 16 B1u 3.926 4.077 4.081 4.081 4.137 4.165 4.165 4.168 32 Ag 7 Au 24 B3u 24 B2u 15 B1g 12 B2g 12 B3g 17 B1u 4.240 4.240 4.281 4.286 4.314 4.329 4.329 4.500 25 B3u 25 B2u 18 B1u 16 B1g 33 Ag 13 B2g 13 B3g 34 Ag 4.564 4.649 4.659 4.659 4.689 4.689 4.768 4.775 19 B1u 35 Ag 26 B2u 26 B3u 14 B3g 14 B2g 17 B1g 36 Ag 4.982 5.014 5.014 5.023 5.119 5.154 5.173 5.173 8 Au 27 B3u 27 B2u 20 B1u 18 B1g 37 Ag 28 B3u 28 B2u 5.273 5.289 5.363 5.438 5.438 5.473 5.483 5.483 38 Ag 39 Ag 40 Ag 15 B2g 15 B3g 21 B1u 29 B3u 29 B2u 5.559 5.605 6.067 6.067 6.082 6.119 6.597 6.687 19 B1g 20 B1g 30 B2u 30 B3u 22 B1u 41 Ag 42 Ag 21 B1g 6.704 6.704 7.293 7.293 8.007 8.207 8.396 8.396 31 B3u 31 B2u 32 B3u 32 B2u 43 Ag 44 Ag 33 B3u 33 B2u 8.691 8.691 8.920 9.902 9.992 11.979 17.612 17.612 34 B3u 34 B2u 45 Ag 46 Ag 22 B1g 47 Ag 35 B3u 35 B2u 30.833 48 Ag Beta MOs, Unrestricted -- Occupied -- -11.236 -11.235 -11.235 -11.234 -1.143 -0.842 -0.842 -0.693 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag -0.688 -0.534 -0.505 -0.505 -0.383 5 Ag 1 B1g 3 B3u 3 B2u 1 B1u -- Virtual -- 0.099 0.099 0.164 0.179 0.179 0.184 0.301 0.305 1 B2g 1 B3g 6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 5 B3u 0.305 0.309 0.371 0.413 0.430 0.498 0.498 0.509 5 B2u 8 Ag 2 B1g 3 B1u 3 B1g 6 B3u 6 B2u 9 Ag 0.513 0.518 0.518 0.592 0.610 0.610 0.620 0.636 10 Ag 2 B2g 2 B3g 11 Ag 7 B3u 7 B2u 12 Ag 4 B1u 0.655 0.655 0.729 0.762 0.826 0.853 0.853 0.919 8 B3u 8 B2u 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g 0.919 0.952 1.067 1.085 1.100 1.101 1.172 1.172 3 B3g 13 Ag 14 Ag 15 Ag 5 B1g 16 Ag 10 B2u 10 B3u 1.185 1.219 1.232 1.232 1.281 1.281 1.355 1.371 6 B1u 7 B1u 4 B2g 4 B3g 11 B3u 11 B2u 6 B1g 12 B3u 1.371 1.382 1.483 1.510 1.512 1.535 1.535 1.543 12 B2u 7 B1g 2 Au 17 Ag 18 Ag 13 B3u 13 B2u 5 B2g 1.543 1.627 1.678 1.806 1.807 1.835 1.901 1.906 5 B3g 19 Ag 8 B1u 20 Ag 8 B1g 21 Ag 9 B1u 14 B2u 1.906 2.093 2.123 2.123 2.269 2.402 2.402 2.636 14 B3u 22 Ag 6 B2g 6 B3g 9 B1g 15 B3u 15 B2u 23 Ag 2.655 2.694 2.694 2.700 2.700 2.732 2.769 2.810 24 Ag 3 Au 10 B1u 16 B3u 16 B2u 11 B1u 12 B1u 10 B1g 2.856 2.856 2.954 2.954 3.051 3.051 3.071 3.109 17 B3u 17 B2u 7 B3g 7 B2g 18 B3u 18 B2u 25 Ag 11 B1g 3.182 3.225 3.225 3.226 3.254 3.324 3.324 3.344 12 B1g 19 B3u 19 B2u 26 Ag 27 Ag 8 B2g 8 B3g 13 B1u 3.391 3.408 3.408 3.445 3.464 3.464 3.464 3.491 4 Au 9 B2g 9 B3g 14 B1u 28 Ag 20 B3u 20 B2u 5 Au 3.500 3.500 3.551 3.620 3.643 3.688 3.688 3.809 10 B3g 10 B2g 29 Ag 30 Ag 13 B1g 21 B3u 21 B2u 6 Au 3.816 3.816 3.843 3.863 3.886 3.898 3.898 3.917 22 B3u 22 B2u 14 B1g 15 B1u 31 Ag 11 B3g 11 B2g 23 B2u 3.917 3.933 3.942 4.084 4.084 4.090 4.138 4.169 23 B3u 16 B1u 32 Ag 24 B3u 24 B2u 7 Au 15 B1g 17 B1u 4.179 4.179 4.246 4.246 4.286 4.295 4.317 4.337 12 B2g 12 B3g 25 B3u 25 B2u 16 B1g 18 B1u 33 Ag 13 B2g 4.337 4.505 4.581 4.652 4.659 4.659 4.706 4.706 13 B3g 34 Ag 19 B1u 35 Ag 26 B2u 26 B3u 14 B3g 14 B2g 4.769 4.778 5.000 5.022 5.022 5.034 5.128 5.158 17 B1g 36 Ag 8 Au 27 B3u 27 B2u 20 B1u 18 B1g 37 Ag 5.174 5.174 5.276 5.299 5.375 5.448 5.448 5.484 28 B3u 28 B2u 38 Ag 39 Ag 40 Ag 15 B2g 15 B3g 21 B1u 5.486 5.486 5.564 5.607 6.070 6.070 6.091 6.121 29 B3u 29 B2u 19 B1g 20 B1g 30 B2u 30 B3u 22 B1u 41 Ag 6.600 6.689 6.711 6.711 7.296 7.296 8.016 8.211 42 Ag 21 B1g 31 B3u 31 B2u 32 B3u 32 B2u 43 Ag 44 Ag 8.400 8.400 8.700 8.700 8.930 9.906 9.996 11.984 33 B3u 33 B2u 34 B3u 34 B2u 45 Ag 46 Ag 22 B1g 47 Ag 17.617 17.617 30.836 35 B3u 35 B2u 48 Ag -------------------------------------------------------------------------------- HF Summary -------------------------------------------------------------------------------- Energy: -153.7054804871 a.u. Dip. moment [a.u.]: [ 0.000000, -0.000000, -0.000000] Total dipole [Debye]: 0.000000 [a.u.]: [ 91.590122, 91.590121, 20.380120] Total [a.u.]: 203.560363 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- MP(2) Summary -------------------------------------------------------------------------------- MP energy contribution: -0.6857081472 a.u. Total energy: -154.3911886343 a.u. Dip. moment [a.u.]: [ -0.000000, -0.000000, 0.000000] Total dipole [Debye]: 0.000000 [a.u.]: [ 91.514834, 91.514833, 20.065492] Total [a.u.]: 203.095159 -------------------------------------------------------------------------------- Starting Davidson for excited states of irrep Ag ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 3.893e-01 5.572e-01 0.1293 n n Guess. 1 4 0 8.487e-02 1.410e-01 0.0068 n n 2 6 0 2.466e-02 4.091e-02 -0.0007 n n 3 8 0 5.266e-03 9.325e-03 -0.0016 n n 4 10 0 8.712e-04 1.441e-03 -0.0016 n n 5 4 0 3.985e-04 7.154e-04 -0.0016 n n Subspace collapsed. 6 6 0 1.145e-04 2.067e-04 -0.0016 n n 7 8 0 3.737e-05 6.764e-05 -0.0016 n n 8 10 0 1.489e-05 2.744e-05 -0.0016 n n 9 4 0 6.187e-06 1.181e-05 -0.0016 n n Subspace collapsed. 10 6 0 2.532e-06 4.847e-06 -0.0016 n n 11 8 1 8.385e-07 1.616e-06 -0.0016 n y 12 10 2 2.185e-07 4.146e-07 -0.0016 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = -0.0016 a.u. (converged) State 1: excitation energy = 0.0081 a.u. (converged) ------------------------------------------------------------ Starting Davidson for excited states of irrep B1g ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 4.241e-01 6.098e-01 0.2036 n n Guess. 1 4 0 5.379e-02 7.679e-02 0.0652 n n 2 6 0 2.793e-02 4.147e-02 0.0600 n n 3 8 0 3.994e-03 5.760e-03 0.0593 n n 4 10 0 8.103e-04 1.191e-03 0.0593 n n 5 4 0 1.809e-04 2.601e-04 0.0593 n n Subspace collapsed. 6 6 0 5.246e-05 7.698e-05 0.0593 n n 7 8 0 1.303e-05 2.109e-05 0.0593 n n 8 10 0 4.277e-06 7.133e-06 0.0593 n n 9 4 0 2.379e-06 4.104e-06 0.0593 n n Subspace collapsed. 10 6 1 9.186e-07 1.544e-06 0.0593 n y 11 8 2 1.770e-07 3.023e-07 0.0593 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.0593 a.u. (converged) State 1: excitation energy = 0.0684 a.u. (converged) ------------------------------------------------------------ Starting Davidson for excited states of irrep B2g ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 3.134e-01 4.436e-01 0.3487 n n Guess. 1 4 0 6.590e-02 9.807e-02 0.2400 n n 2 6 0 2.711e-02 4.156e-02 0.2356 n n 3 8 0 1.191e-02 1.860e-02 0.2344 n n 4 10 0 4.273e-03 6.190e-03 0.2343 n n 5 4 0 4.486e-03 7.214e-03 0.2343 n n Subspace collapsed. 6 6 0 3.466e-03 6.497e-03 0.2342 n n 7 8 0 7.696e-03 1.530e-02 0.2342 n n 8 10 0 2.654e-02 5.307e-02 0.2342 n n 9 4 0 1.770e-02 3.540e-02 0.2342 n n Subspace collapsed. 10 6 0 1.072e-02 2.143e-02 0.2342 n n 11 8 0 7.370e-03 1.474e-02 0.2342 n n 12 10 0 7.124e-03 1.425e-02 0.2342 n n 13 4 0 6.100e-03 1.220e-02 0.2342 n n Subspace collapsed. 14 6 0 8.898e-03 1.780e-02 0.2342 n n 15 8 0 1.025e-02 2.050e-02 0.2342 n n 16 10 0 9.354e-03 1.871e-02 0.2342 n n 17 4 0 6.340e-03 1.268e-02 0.2342 n n Subspace collapsed. 18 6 0 4.170e-03 8.340e-03 0.2342 n n 19 8 0 2.289e-03 4.578e-03 0.2342 n n 20 10 0 2.514e-03 5.028e-03 0.2342 n n 21 4 0 1.711e-03 3.422e-03 0.2342 n n Subspace collapsed. 22 6 0 2.869e-03 5.738e-03 0.2342 n n 23 8 0 2.755e-03 5.510e-03 0.2342 n n 24 10 1 2.466e-03 4.931e-03 0.2342 y n 25 4 1 1.395e-03 2.789e-03 0.2342 y n Subspace collapsed. 26 6 1 9.949e-04 1.990e-03 0.2342 y n 27 8 1 5.523e-04 1.105e-03 0.2342 y n 28 10 1 7.296e-04 1.459e-03 0.2342 y n 29 4 1 2.936e-04 5.872e-04 0.2342 y n Subspace collapsed. 30 6 1 6.084e-04 1.217e-03 0.2342 y n 31 8 1 6.290e-04 1.258e-03 0.2342 y n 32 10 1 6.410e-04 1.282e-03 0.2342 y n 33 4 1 3.351e-04 6.702e-04 0.2342 y n Subspace collapsed. 34 6 1 2.542e-04 5.083e-04 0.2342 y n 35 8 1 1.086e-04 2.171e-04 0.2342 y n 36 10 1 1.620e-04 3.240e-04 0.2342 y n 37 4 1 8.250e-05 1.650e-04 0.2342 y n Subspace collapsed. 38 6 1 1.615e-04 3.231e-04 0.2342 y n 39 8 1 1.566e-04 3.133e-04 0.2342 y n 40 10 1 1.252e-04 2.505e-04 0.2342 y n 41 4 1 6.902e-05 1.380e-04 0.2342 y n Subspace collapsed. 42 6 1 5.806e-05 1.161e-04 0.2342 y n 43 8 1 2.831e-05 5.662e-05 0.2342 y n 44 10 1 2.970e-05 5.941e-05 0.2342 y n 45 4 1 2.145e-05 4.290e-05 0.2342 y n Subspace collapsed. 46 6 1 2.866e-05 5.733e-05 0.2342 y n 47 8 1 3.089e-05 6.179e-05 0.2342 y n 48 10 1 2.862e-05 5.724e-05 0.2342 y n 49 4 1 1.578e-05 3.156e-05 0.2342 y n Subspace collapsed. 50 6 1 1.209e-05 2.419e-05 0.2342 y n 51 8 1 7.434e-06 1.487e-05 0.2342 y n 52 9 1 5.336e-06 1.067e-05 0.2342 y n 53 10 1 7.882e-06 1.576e-05 0.2342 y n 54 3 1 3.662e-06 7.324e-06 0.2342 y n Subspace collapsed. 55 4 1 3.905e-06 7.809e-06 0.2342 y n 56 5 1 2.715e-06 5.431e-06 0.2342 y n 57 6 1 3.933e-06 7.866e-06 0.2342 y n 58 7 1 4.129e-06 8.259e-06 0.2342 y n 59 8 1 3.622e-06 7.244e-06 0.2342 y n -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.2342 a.u. (converged) State 1: excitation energy = 0.2638 a.u. (not converged) ------------------------------------------------------------ Starting Davidson for excited states of irrep B3g ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 3.134e-01 4.436e-01 0.3487 n n Guess. 1 4 0 6.590e-02 9.807e-02 0.2400 n n 2 6 0 2.711e-02 4.156e-02 0.2356 n n 3 8 0 1.191e-02 1.860e-02 0.2344 n n 4 10 0 4.273e-03 6.190e-03 0.2343 n n 5 4 0 4.486e-03 7.214e-03 0.2343 n n Subspace collapsed. 6 6 0 3.466e-03 6.497e-03 0.2342 n n 7 8 0 7.696e-03 1.530e-02 0.2342 n n 8 10 0 2.654e-02 5.307e-02 0.2342 n n 9 4 0 1.770e-02 3.540e-02 0.2342 n n Subspace collapsed. 10 6 0 1.072e-02 2.143e-02 0.2342 n n 11 8 0 7.370e-03 1.474e-02 0.2342 n n 12 10 0 7.124e-03 1.425e-02 0.2342 n n 13 4 0 6.100e-03 1.220e-02 0.2342 n n Subspace collapsed. 14 6 0 8.898e-03 1.780e-02 0.2342 n n 15 8 0 1.025e-02 2.050e-02 0.2342 n n 16 10 0 9.353e-03 1.871e-02 0.2342 n n 17 4 0 6.339e-03 1.268e-02 0.2342 n n Subspace collapsed. 18 6 0 4.170e-03 8.340e-03 0.2342 n n 19 8 0 2.289e-03 4.577e-03 0.2342 n n 20 10 0 2.514e-03 5.027e-03 0.2342 n n 21 4 0 1.711e-03 3.422e-03 0.2342 n n Subspace collapsed. 22 6 0 2.869e-03 5.738e-03 0.2342 n n 23 8 0 2.755e-03 5.509e-03 0.2342 n n 24 10 1 2.466e-03 4.931e-03 0.2342 y n 25 4 1 1.394e-03 2.789e-03 0.2342 y n Subspace collapsed. 26 6 1 9.948e-04 1.990e-03 0.2342 y n 27 8 1 5.522e-04 1.104e-03 0.2342 y n 28 10 1 7.295e-04 1.459e-03 0.2342 y n 29 4 1 2.936e-04 5.872e-04 0.2342 y n Subspace collapsed. 30 6 1 6.083e-04 1.217e-03 0.2342 y n 31 8 1 6.289e-04 1.258e-03 0.2342 y n 32 10 1 6.409e-04 1.282e-03 0.2342 y n 33 4 1 3.351e-04 6.701e-04 0.2342 y n Subspace collapsed. 34 6 1 2.541e-04 5.082e-04 0.2342 y n 35 8 1 1.085e-04 2.171e-04 0.2342 y n 36 10 1 1.620e-04 3.240e-04 0.2342 y n 37 4 1 8.249e-05 1.650e-04 0.2342 y n Subspace collapsed. 38 6 1 1.615e-04 3.230e-04 0.2342 y n 39 8 1 1.566e-04 3.132e-04 0.2342 y n 40 10 1 1.252e-04 2.505e-04 0.2342 y n 41 4 1 6.901e-05 1.380e-04 0.2342 y n Subspace collapsed. 42 6 1 5.805e-05 1.161e-04 0.2342 y n 43 8 1 2.830e-05 5.661e-05 0.2342 y n 44 10 1 2.970e-05 5.939e-05 0.2342 y n 45 4 1 2.145e-05 4.289e-05 0.2342 y n Subspace collapsed. 46 6 1 2.866e-05 5.732e-05 0.2342 y n 47 8 1 3.089e-05 6.178e-05 0.2342 y n 48 10 1 2.862e-05 5.723e-05 0.2342 y n 49 4 1 1.578e-05 3.155e-05 0.2342 y n Subspace collapsed. 50 6 1 1.209e-05 2.418e-05 0.2342 y n 51 8 1 7.435e-06 1.487e-05 0.2342 y n 52 9 1 5.337e-06 1.067e-05 0.2342 y n 53 10 1 7.878e-06 1.576e-05 0.2342 y n 54 3 1 3.662e-06 7.324e-06 0.2342 y n Subspace collapsed. 55 4 1 3.902e-06 7.805e-06 0.2342 y n 56 5 1 2.714e-06 5.427e-06 0.2342 y n 57 6 1 3.929e-06 7.858e-06 0.2342 y n 58 7 1 4.124e-06 8.248e-06 0.2342 y n 59 8 1 3.622e-06 7.244e-06 0.2342 y n -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.2342 a.u. (converged) State 1: excitation energy = 0.2638 a.u. (not converged) ------------------------------------------------------------ Starting Davidson for excited states of irrep Au ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 3.196e-01 4.521e-01 0.3795 n n Guess. 1 4 0 1.207e-01 1.734e-01 0.2673 n n 2 6 0 3.111e-02 4.658e-02 0.2552 n n 3 8 0 2.255e-02 3.480e-02 0.2529 n n 4 10 0 1.199e-02 1.936e-02 0.2520 n n 5 4 0 1.176e-02 2.178e-02 0.2517 n n Subspace collapsed. 6 6 0 9.320e-03 1.813e-02 0.2512 n n 7 8 0 1.610e-02 3.169e-02 0.2504 n n 8 10 0 1.367e-02 2.707e-02 0.2481 n n 9 4 0 1.276e-02 2.499e-02 0.2474 n n Subspace collapsed. 10 6 0 7.206e-03 1.300e-02 0.2469 n n 11 8 0 6.739e-03 9.835e-03 0.2468 n n 12 10 0 9.518e-03 1.783e-02 0.2467 n n 13 4 0 6.862e-03 1.199e-02 0.2467 n n Subspace collapsed. 14 6 0 5.997e-03 8.611e-03 0.2466 n n 15 8 0 5.347e-03 7.900e-03 0.2465 n n 16 10 0 3.910e-03 5.787e-03 0.2464 n n 17 4 0 4.287e-03 7.177e-03 0.2464 n n Subspace collapsed. 18 6 0 4.820e-03 9.268e-03 0.2464 n n 19 8 0 6.436e-03 1.277e-02 0.2464 n n 20 10 0 9.373e-03 1.869e-02 0.2464 n n 21 4 0 6.658e-03 1.326e-02 0.2464 n n Subspace collapsed. 22 6 0 4.600e-03 9.066e-03 0.2464 n n 23 8 0 3.593e-03 7.057e-03 0.2464 n n 24 10 0 2.682e-03 5.200e-03 0.2464 n n 25 4 0 3.599e-03 7.155e-03 0.2464 n n Subspace collapsed. 26 6 0 4.519e-03 9.025e-03 0.2464 n n 27 8 0 5.684e-03 1.136e-02 0.2464 n n 28 10 0 7.168e-03 1.433e-02 0.2464 n n 29 4 0 5.084e-03 1.017e-02 0.2464 n n Subspace collapsed. 30 6 0 3.486e-03 6.967e-03 0.2464 n n 31 8 0 2.541e-03 5.075e-03 0.2464 n n 32 10 0 1.847e-03 3.681e-03 0.2464 n n 33 4 0 2.521e-03 5.040e-03 0.2464 n n Subspace collapsed. 34 6 0 3.173e-03 6.345e-03 0.2464 n n 35 8 0 3.701e-03 7.401e-03 0.2464 n n 36 10 0 4.341e-03 8.681e-03 0.2464 n n 37 4 0 3.076e-03 6.152e-03 0.2464 n n Subspace collapsed. 38 6 0 2.126e-03 4.252e-03 0.2464 n n 39 8 0 1.488e-03 2.976e-03 0.2464 n n 40 10 0 1.062e-03 2.123e-03 0.2464 n n 41 4 0 1.453e-03 2.905e-03 0.2464 n n Subspace collapsed. 42 6 0 1.842e-03 3.684e-03 0.2464 n n 43 8 0 2.071e-03 4.142e-03 0.2464 n n 44 10 0 2.360e-03 4.719e-03 0.2464 n n 45 4 0 1.674e-03 3.347e-03 0.2464 n n Subspace collapsed. 46 6 0 1.163e-03 2.327e-03 0.2464 n n 47 8 0 8.011e-04 1.602e-03 0.2464 n n 48 10 0 5.639e-04 1.128e-03 0.2464 n n 49 4 0 7.739e-04 1.548e-03 0.2464 n n Subspace collapsed. 50 6 0 9.866e-04 1.973e-03 0.2464 n n 51 8 0 1.095e-03 2.190e-03 0.2464 n n 52 10 0 1.234e-03 2.469e-03 0.2464 n n 53 4 0 8.757e-04 1.751e-03 0.2464 n n Subspace collapsed. 54 6 0 6.106e-04 1.221e-03 0.2464 n n 55 8 0 4.188e-04 8.376e-04 0.2464 n n 56 10 0 2.913e-04 5.826e-04 0.2464 n n 57 4 0 4.016e-04 8.033e-04 0.2464 n n Subspace collapsed. 58 6 1 5.132e-04 1.026e-03 0.2464 y n 59 8 1 5.680e-04 1.136e-03 0.2464 y n -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.2464 a.u. (converged) State 1: excitation energy = 0.2489 a.u. (not converged) ------------------------------------------------------------ Starting Davidson for excited states of irrep B1u ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 3.105e-01 4.396e-01 0.3580 n n Guess. 1 4 0 8.457e-02 1.252e-01 0.2520 n n 2 6 0 2.696e-02 3.989e-02 0.2456 n n 3 8 0 2.264e-02 3.353e-02 0.2437 n n 4 10 0 9.395e-03 1.351e-02 0.2432 n n 5 4 0 6.831e-03 1.062e-02 0.2430 n n Subspace collapsed. 6 6 0 5.157e-03 8.633e-03 0.2429 n n 7 8 0 4.008e-03 7.259e-03 0.2429 n n 8 10 0 7.513e-03 1.456e-02 0.2426 n n 9 4 0 6.751e-03 1.286e-02 0.2424 n n Subspace collapsed. 10 6 0 1.135e-02 1.875e-02 0.2421 n n 11 8 0 3.407e-02 6.561e-02 0.2406 n n 12 10 0 4.195e-02 6.896e-02 0.2357 n n 13 4 0 2.157e-02 3.188e-02 0.2335 n n Subspace collapsed. 14 6 0 2.084e-02 3.358e-02 0.2323 n n 15 8 0 1.330e-02 2.428e-02 0.2319 n n 16 10 0 1.348e-02 2.683e-02 0.2318 n n 17 4 0 1.100e-02 2.198e-02 0.2318 n n Subspace collapsed. 18 6 0 1.520e-02 3.039e-02 0.2318 n n 19 8 0 1.074e-02 2.143e-02 0.2318 n n 20 10 0 1.454e-02 2.905e-02 0.2318 n n 21 4 0 8.922e-03 1.784e-02 0.2318 n n Subspace collapsed. 22 6 0 8.774e-03 1.755e-02 0.2318 n n 23 8 0 5.508e-03 1.102e-02 0.2318 n n 24 10 0 4.586e-03 9.169e-03 0.2318 n n 25 4 0 4.686e-03 9.371e-03 0.2318 n n Subspace collapsed. 26 6 0 5.009e-03 1.002e-02 0.2318 n n 27 8 0 3.628e-03 7.254e-03 0.2318 n n 28 10 0 4.104e-03 8.207e-03 0.2318 n n 29 4 0 2.632e-03 5.263e-03 0.2318 n n Subspace collapsed. 30 6 0 2.364e-03 4.727e-03 0.2317 n n 31 8 0 1.552e-03 3.105e-03 0.2317 n n 32 10 0 1.181e-03 2.363e-03 0.2317 n n 33 4 0 1.295e-03 2.589e-03 0.2317 n n Subspace collapsed. 34 6 0 1.299e-03 2.598e-03 0.2317 n n 35 8 0 9.727e-04 1.945e-03 0.2317 n n 36 10 0 1.069e-03 2.137e-03 0.2317 n n 37 4 0 6.850e-04 1.370e-03 0.2317 n n Subspace collapsed. 38 6 0 6.053e-04 1.211e-03 0.2317 n n 39 8 0 4.051e-04 8.102e-04 0.2317 n n 40 10 0 3.027e-04 6.054e-04 0.2317 n n 41 4 0 3.365e-04 6.730e-04 0.2317 n n Subspace collapsed. 42 6 0 3.335e-04 6.671e-04 0.2317 n n 43 8 0 2.523e-04 5.047e-04 0.2317 n n 44 10 0 2.756e-04 5.512e-04 0.2317 n n 45 4 0 1.763e-04 3.526e-04 0.2317 n n Subspace collapsed. 46 6 1 1.555e-04 3.110e-04 0.2317 n y 47 8 1 1.045e-04 2.091e-04 0.2317 n y 48 10 1 7.784e-05 1.557e-04 0.2317 n y 49 4 1 8.667e-05 1.733e-04 0.2317 n y Subspace collapsed. 50 6 1 8.584e-05 1.717e-04 0.2317 n y 51 8 1 6.506e-05 1.301e-04 0.2317 n y 52 10 1 7.097e-05 1.419e-04 0.2317 n y 53 4 1 4.532e-05 9.065e-05 0.2317 n y Subspace collapsed. 54 6 1 4.004e-05 8.009e-05 0.2317 n y 55 8 1 2.691e-05 5.382e-05 0.2317 n y 56 10 1 2.004e-05 4.008e-05 0.2317 n y 57 4 1 2.229e-05 4.458e-05 0.2317 n y Subspace collapsed. 58 6 1 2.212e-05 4.424e-05 0.2317 n y 59 8 1 1.675e-05 3.351e-05 0.2317 n y -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.2317 a.u. (not converged) State 1: excitation energy = 0.2318 a.u. (converged) ------------------------------------------------------------ Starting Davidson for excited states of irrep B2u ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 4.054e-01 6.148e-01 0.3476 n n Guess. 1 4 0 8.679e-02 1.363e-01 0.2157 n n 2 6 0 3.639e-02 5.775e-02 0.2071 n n 3 8 0 9.933e-03 1.711e-02 0.2059 n n 4 10 0 2.657e-03 4.606e-03 0.2059 n n 5 4 0 1.076e-03 1.601e-03 0.2059 n n Subspace collapsed. 6 6 0 6.302e-04 1.151e-03 0.2059 n n 7 8 0 2.596e-04 4.724e-04 0.2059 n n 8 10 0 1.180e-04 2.231e-04 0.2059 n n 9 4 0 4.742e-05 8.931e-05 0.2059 n n Subspace collapsed. 10 6 0 2.713e-05 5.120e-05 0.2059 n n 11 8 0 1.042e-05 2.018e-05 0.2059 n n 12 10 0 8.062e-06 1.594e-05 0.2059 n n 13 4 0 2.587e-06 5.074e-06 0.2059 n n Subspace collapsed. 14 6 1 1.963e-06 3.903e-06 0.2059 y n 15 8 1 1.141e-06 2.274e-06 0.2059 y n 16 10 1 5.532e-07 1.104e-06 0.2059 y n 17 4 2 2.171e-07 4.336e-07 0.2059 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.2059 a.u. (converged) State 1: excitation energy = 0.2869 a.u. (converged) ------------------------------------------------------------ Starting Davidson for excited states of irrep B3u ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 4.054e-01 6.148e-01 0.3476 n n Guess. 1 4 0 8.679e-02 1.363e-01 0.2157 n n 2 6 0 3.639e-02 5.775e-02 0.2071 n n 3 8 0 9.933e-03 1.711e-02 0.2059 n n 4 10 0 2.657e-03 4.606e-03 0.2059 n n 5 4 0 1.076e-03 1.601e-03 0.2059 n n Subspace collapsed. 6 6 0 6.302e-04 1.151e-03 0.2059 n n 7 8 0 2.596e-04 4.724e-04 0.2059 n n 8 10 0 1.180e-04 2.231e-04 0.2059 n n 9 4 0 4.742e-05 8.931e-05 0.2059 n n Subspace collapsed. 10 6 0 2.713e-05 5.120e-05 0.2059 n n 11 8 0 1.042e-05 2.018e-05 0.2059 n n 12 10 0 8.062e-06 1.594e-05 0.2059 n n 13 4 0 2.587e-06 5.074e-06 0.2059 n n Subspace collapsed. 14 6 1 1.963e-06 3.903e-06 0.2059 y n 15 8 1 1.141e-06 2.274e-06 0.2059 y n 16 10 1 5.532e-07 1.104e-06 0.2059 y n 17 4 2 2.171e-07 4.336e-07 0.2059 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.2059 a.u. (converged) State 1: excitation energy = 0.2869 a.u. (converged) ------------------------------------------------------------ -------------------------------------------------------------------------------- Excited State Summary -------------------------------------------------------------------------------- Performing a spin-flip ADC calculation -------------------------------------------------------------------------------- Excited state 1 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B1g R^2 = 4.14600e-07 Total energy: -154.3927900592 a.u. Excitation energy: -0.043577 eV Osc. strength: -0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.9641, V2^2 = 0.0359 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B2g) A 1 (B2g) B 0.6701 1 (B3g) A 1 (B3g) B -0.6701 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 2 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B1g R^2 = 1.38034e-07 Total energy: -154.3830484900 a.u. Excitation energy: 0.221505 eV Osc. strength: 0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.9561, V2^2 = 0.0439 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 1 (B3g) B 0.6759 1 (B2g) A 1 (B2g) B 0.6759 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 3 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) Ag R^2 = 3.02258e-07 Total energy: -154.3318540786 a.u. Excitation energy: 1.614575 eV Osc. strength: 0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.9240, V2^2 = 0.0760 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B2g) A 1 (B3g) B 0.6702 1 (B3g) A 1 (B2g) B -0.6702 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 4 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 3 (-) Ag R^2 = 1.84424e-07 Total energy: -154.3228112949 a.u. Excitation energy: 1.860642 eV Osc. strength: 0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.9442, V2^2 = 0.0558 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 1 (B2g) B 0.6781 1 (B2g) A 1 (B3g) B 0.6781 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 5 (B3u) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B2u R^2 = 2.38769e-08 Total energy: -154.1853239130 a.u. Excitation energy: 5.601864 eV Osc. strength: 0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.9473, V2^2 = 0.0527 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B2g) A 2 (B1u) B 0.7042 1 (B1u) A 1 (B2g) B 0.5950 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 6 (B2u) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B3u R^2 = 2.38770e-08 Total energy: -154.1853238217 a.u. Excitation energy: 5.601866 eV Osc. strength: 0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.9473, V2^2 = 0.0527 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 2 (B1u) B 0.7042 1 (B1u) A 1 (B3g) B -0.5950 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 7 (B1u) [not converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) Au R^2 = 3.35066e-05 Total energy: -154.1595220351 a.u. Excitation energy: 6.303969 eV V1^2 = 0.9351, V2^2 = 0.0649 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 3 (B3u) A 1 (B2g) B -0.6607 3 (B2u) A 1 (B3g) B 0.6606 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 8 (B1u) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) Au R^2 = 9.26795e-08 Total energy: -154.1593926258 a.u. Excitation energy: 6.307490 eV Osc. strength: 0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.9404, V2^2 = 0.0596 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 3 (B2u) A 1 (B3g) B 0.6669 3 (B3u) A 1 (B2g) B 0.6668 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 9 (B2g) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B3g R^2 = 2.58359e-13 Total energy: -154.1569601538 a.u. Excitation energy: 6.373681 eV Osc. strength: 0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.9397, V2^2 = 0.0603 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B2g) A 6 (Ag ) B 0.9091 1 (B2g) A 7 (Ag ) B -0.2502 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 10 (B3g) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B2g R^2 = 2.58535e-13 Total energy: -154.1569600496 a.u. Excitation energy: 6.373684 eV Osc. strength: 0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.9397, V2^2 = 0.0603 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 6 (Ag ) B 0.9091 1 (B3g) A 7 (Ag ) B 0.2502 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 11 (Au) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B1u R^2 = 6.41214e-07 Total energy: -154.1448095205 a.u. Excitation energy: 6.704317 eV Osc. strength: 0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.9311, V2^2 = 0.0689 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 3 (B2u) A 1 (B2g) B 0.5175 3 (B3u) A 1 (B3g) B -0.5175 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 12 (Au) [not converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B1u R^2 = 1.13594e-03 Total energy: -154.1422428328 a.u. Excitation energy: 6.774160 eV V1^2 = 0.9255, V2^2 = 0.0745 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 3 (B3u) A 1 (B3g) B -0.6214 3 (B2u) A 1 (B2g) B -0.6214 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 13 (B3g) [not converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B2g R^2 = 7.24440e-06 Total energy: -154.1273394948 a.u. Excitation energy: 7.179700 eV V1^2 = 0.9340, V2^2 = 0.0660 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B1g) A 1 (B2g) B 0.9259 1 (B1g) A 2 (B2g) B 0.1754 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 14 (B2g) [not converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B3g R^2 = 7.24380e-06 Total energy: -154.1273394097 a.u. Excitation energy: 7.179703 eV V1^2 = 0.9340, V2^2 = 0.0660 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B1g) A 1 (B3g) B 0.9259 1 (B1g) A 2 (B3g) B -0.1754 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 15 (B3u) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B2u R^2 = 4.33594e-07 Total energy: -154.1043385607 a.u. Excitation energy: 7.805587 eV Osc. strength: 0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.8992, V2^2 = 0.1008 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B1u) A 1 (B2g) B 0.7245 1 (B2g) A 2 (B1u) B -0.5791 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 16 (B2u) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B3u R^2 = 4.33595e-07 Total energy: -154.1043384256 a.u. Excitation energy: 7.805591 eV Osc. strength: 0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.8992, V2^2 = 0.1008 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B1u) A 1 (B3g) B -0.7245 1 (B3g) A 2 (B1u) B -0.5791 ------------------------------------------------------------- ---------------------------------------------------------------------------- -------------------------------------------------------------------------------- Time of ADC calculation: CPU 7293.40 s wall 495403.41 s ================================================================================ -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -11.246 -11.246 -11.246 -11.245 -1.190 -0.895 -0.895 -0.716 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag -0.706 -0.564 -0.550 -0.516 -0.516 -0.289 -0.289 5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g -- Virtual -- 0.161 0.169 0.174 0.174 0.180 0.296 0.297 0.297 6 Ag 2 B1u 4 B3u 4 B2u 7 Ag 8 Ag 5 B3u 5 B2u 0.366 0.382 0.426 0.459 0.459 0.470 0.470 0.488 2 B1g 3 B1u 3 B1g 2 B2g 2 B3g 6 B3u 6 B2u 9 Ag 0.511 0.561 0.582 0.594 0.594 0.605 0.645 0.645 10 Ag 4 B1u 11 Ag 7 B3u 7 B2u 12 Ag 8 B3u 8 B2u 0.719 0.725 0.759 0.847 0.847 0.891 0.891 0.936 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g 3 B3g 13 Ag 1.046 1.072 1.085 1.098 1.163 1.163 1.172 1.198 14 Ag 15 Ag 16 Ag 5 B1g 10 B2u 10 B3u 6 B1u 4 B2g 1.198 1.202 1.274 1.274 1.351 1.353 1.353 1.380 4 B3g 7 B1u 11 B3u 11 B2u 6 B1g 12 B3u 12 B2u 7 B1g 1.459 1.498 1.506 1.517 1.517 1.529 1.529 1.611 2 Au 17 Ag 18 Ag 5 B2g 5 B3g 13 B3u 13 B2u 19 Ag 1.646 1.800 1.803 1.827 1.860 1.894 1.894 2.079 8 B1u 20 Ag 8 B1g 21 Ag 9 B1u 14 B2u 14 B3u 6 B2g 2.079 2.087 2.244 2.395 2.395 2.628 2.645 2.663 6 B3g 22 Ag 9 B1g 15 B3u 15 B2u 23 Ag 24 Ag 3 Au 2.664 2.684 2.684 2.695 2.752 2.799 2.846 2.846 10 B1u 16 B3u 16 B2u 11 B1u 12 B1u 10 B1g 17 B3u 17 B2u 2.928 2.928 3.038 3.038 3.053 3.106 3.178 3.205 7 B3g 7 B2g 18 B3u 18 B2u 25 Ag 11 B1g 12 B1g 26 Ag 3.208 3.208 3.231 3.301 3.301 3.321 3.373 3.387 19 B3u 19 B2u 27 Ag 8 B2g 8 B3g 13 B1u 4 Au 9 B2g 3.387 3.421 3.443 3.443 3.458 3.460 3.483 3.483 9 B3g 14 B1u 20 B3u 20 B2u 28 Ag 5 Au 10 B3g 10 B2g 3.547 3.610 3.620 3.682 3.682 3.805 3.808 3.808 29 Ag 30 Ag 13 B1g 21 B3u 21 B2u 6 Au 22 B3u 22 B2u 3.838 3.840 3.878 3.878 3.881 3.913 3.913 3.920 15 B1u 14 B1g 11 B3g 11 B2g 31 Ag 23 B2u 23 B3u 16 B1u 3.926 4.077 4.081 4.081 4.137 4.165 4.165 4.168 32 Ag 7 Au 24 B3u 24 B2u 15 B1g 12 B2g 12 B3g 17 B1u 4.240 4.240 4.281 4.286 4.314 4.329 4.329 4.500 25 B3u 25 B2u 18 B1u 16 B1g 33 Ag 13 B2g 13 B3g 34 Ag 4.564 4.649 4.659 4.659 4.689 4.689 4.768 4.775 19 B1u 35 Ag 26 B2u 26 B3u 14 B3g 14 B2g 17 B1g 36 Ag 4.982 5.014 5.014 5.023 5.119 5.154 5.173 5.173 8 Au 27 B3u 27 B2u 20 B1u 18 B1g 37 Ag 28 B3u 28 B2u 5.273 5.289 5.363 5.438 5.438 5.473 5.483 5.483 38 Ag 39 Ag 40 Ag 15 B2g 15 B3g 21 B1u 29 B3u 29 B2u 5.559 5.605 6.067 6.067 6.082 6.119 6.597 6.687 19 B1g 20 B1g 30 B2u 30 B3u 22 B1u 41 Ag 42 Ag 21 B1g 6.704 6.704 7.293 7.293 8.007 8.207 8.396 8.396 31 B3u 31 B2u 32 B3u 32 B2u 43 Ag 44 Ag 33 B3u 33 B2u 8.691 8.691 8.920 9.902 9.992 11.979 17.612 17.612 34 B3u 34 B2u 45 Ag 46 Ag 22 B1g 47 Ag 35 B3u 35 B2u 30.833 48 Ag Beta MOs, Unrestricted -- Occupied -- -11.236 -11.235 -11.235 -11.234 -1.143 -0.842 -0.842 -0.693 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag -0.688 -0.534 -0.505 -0.505 -0.383 5 Ag 1 B1g 3 B3u 3 B2u 1 B1u -- Virtual -- 0.099 0.099 0.164 0.179 0.179 0.184 0.301 0.305 1 B2g 1 B3g 6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 5 B3u 0.305 0.309 0.371 0.413 0.430 0.498 0.498 0.509 5 B2u 8 Ag 2 B1g 3 B1u 3 B1g 6 B3u 6 B2u 9 Ag 0.513 0.518 0.518 0.592 0.610 0.610 0.620 0.636 10 Ag 2 B2g 2 B3g 11 Ag 7 B3u 7 B2u 12 Ag 4 B1u 0.655 0.655 0.729 0.762 0.826 0.853 0.853 0.919 8 B3u 8 B2u 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g 0.919 0.952 1.067 1.085 1.100 1.101 1.172 1.172 3 B3g 13 Ag 14 Ag 15 Ag 5 B1g 16 Ag 10 B2u 10 B3u 1.185 1.219 1.232 1.232 1.281 1.281 1.355 1.371 6 B1u 7 B1u 4 B2g 4 B3g 11 B3u 11 B2u 6 B1g 12 B3u 1.371 1.382 1.483 1.510 1.512 1.535 1.535 1.543 12 B2u 7 B1g 2 Au 17 Ag 18 Ag 13 B3u 13 B2u 5 B2g 1.543 1.627 1.678 1.806 1.807 1.835 1.901 1.906 5 B3g 19 Ag 8 B1u 20 Ag 8 B1g 21 Ag 9 B1u 14 B2u 1.906 2.093 2.123 2.123 2.269 2.402 2.402 2.636 14 B3u 22 Ag 6 B2g 6 B3g 9 B1g 15 B3u 15 B2u 23 Ag 2.655 2.694 2.694 2.700 2.700 2.732 2.769 2.810 24 Ag 3 Au 10 B1u 16 B3u 16 B2u 11 B1u 12 B1u 10 B1g 2.856 2.856 2.954 2.954 3.051 3.051 3.071 3.109 17 B3u 17 B2u 7 B3g 7 B2g 18 B3u 18 B2u 25 Ag 11 B1g 3.182 3.225 3.225 3.226 3.254 3.324 3.324 3.344 12 B1g 19 B3u 19 B2u 26 Ag 27 Ag 8 B2g 8 B3g 13 B1u 3.391 3.408 3.408 3.445 3.464 3.464 3.464 3.491 4 Au 9 B2g 9 B3g 14 B1u 28 Ag 20 B3u 20 B2u 5 Au 3.500 3.500 3.551 3.620 3.643 3.688 3.688 3.809 10 B3g 10 B2g 29 Ag 30 Ag 13 B1g 21 B3u 21 B2u 6 Au 3.816 3.816 3.843 3.863 3.886 3.898 3.898 3.917 22 B3u 22 B2u 14 B1g 15 B1u 31 Ag 11 B3g 11 B2g 23 B2u 3.917 3.933 3.942 4.084 4.084 4.090 4.138 4.169 23 B3u 16 B1u 32 Ag 24 B3u 24 B2u 7 Au 15 B1g 17 B1u 4.179 4.179 4.246 4.246 4.286 4.295 4.317 4.337 12 B2g 12 B3g 25 B3u 25 B2u 16 B1g 18 B1u 33 Ag 13 B2g 4.337 4.505 4.581 4.652 4.659 4.659 4.706 4.706 13 B3g 34 Ag 19 B1u 35 Ag 26 B2u 26 B3u 14 B3g 14 B2g 4.769 4.778 5.000 5.022 5.022 5.034 5.128 5.158 17 B1g 36 Ag 8 Au 27 B3u 27 B2u 20 B1u 18 B1g 37 Ag 5.174 5.174 5.276 5.299 5.375 5.448 5.448 5.484 28 B3u 28 B2u 38 Ag 39 Ag 40 Ag 15 B2g 15 B3g 21 B1u 5.486 5.486 5.564 5.607 6.070 6.070 6.091 6.121 29 B3u 29 B2u 19 B1g 20 B1g 30 B2u 30 B3u 22 B1u 41 Ag 6.600 6.689 6.711 6.711 7.296 7.296 8.016 8.211 42 Ag 21 B1g 31 B3u 31 B2u 32 B3u 32 B2u 43 Ag 44 Ag 8.400 8.400 8.700 8.700 8.930 9.906 9.996 11.984 33 B3u 33 B2u 34 B3u 34 B2u 45 Ag 46 Ag 22 B1g 47 Ag 17.617 17.617 30.836 35 B3u 35 B2u 48 Ag -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.212715 0.532003 2 C -0.212715 0.532010 3 C -0.212715 0.532003 4 C -0.212715 0.532010 5 H 0.212715 -0.032005 6 H 0.212715 -0.032008 7 H 0.212715 -0.032005 8 H 0.212715 -0.032008 -------------------------------------------------------- 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 -21.5324 XY 0.0000 YY -21.5324 XZ -0.0000 YZ -0.0000 ZZ -27.4120 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 -106.6415 XXXY 0.0000 XXYY -44.8096 XYYY 0.0000 YYYY -106.6415 XXXZ -0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -29.7054 XYZZ 0.0000 YYZZ -29.7054 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -33.2180 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\MonDec2103:16:512020MonDec2103:16:512020\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.073\C,1,1.439,2,135\H,3,1.073,1,135,2,-0,0\C,3,1.439,1,90,2,-180,0\H,5,1.073,3,135,1,180,0\C,5,1.439,3,90,1,-0,0\H,7,1.073,5,135,3,180,0\\HF=-153.70548\\@ Total job time: 495457.39s(wall), 7331.86s(cpu) Mon Dec 21 03:16:51 2020 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************