Running Job 1 of 1 cbutadiene_square_sf_adc2_x.inp qchem cbutadiene_square_sf_adc2_x.inp_40961.0 /mnt/beegfs/tmpdir/qchem40961/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_adc2_x.inp_40961.0 /mnt/beegfs/tmpdir/qchem40961/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon Contributors to earlier versions of Q-Chem not listed above: R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, C. F. Williams, Q. Wu, X. Xu, W. Zhang Please cite Q-Chem as follows: Y. Shao et al., Mol. Phys. 113, 184-215 (2015) DOI: 10.1080/00268976.2014.952696 Q-Chem 5.2.1 for Intel X86 EM64T Linux Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). http://arma.sourceforge.net/ Q-Chem begins on Wed Jan 13 08:34:06 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem40961// 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-X $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)-X BASIS = CC-PVTZ PURECART = 2222 MEM_TOTAL = 4000 MEM_STATIC = 100 SF_STATES = 2 SPIN_FLIP = TRUE UNRESTRICTED = TRUE RPA = FALSE N_FROZEN_CORE = 0 $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 37.02 s wall 40.46 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 1.200e-01 1.870e-01 -0.0077 n n 2 6 0 3.775e-02 5.894e-02 -0.0234 n n 3 8 0 1.203e-02 1.874e-02 -0.0253 n n 4 10 0 3.057e-03 4.643e-03 -0.0255 n n 5 4 0 1.088e-03 1.690e-03 -0.0255 n n Subspace collapsed. 6 6 0 5.327e-04 8.852e-04 -0.0255 n n 7 8 0 1.777e-04 3.157e-04 -0.0255 n n 8 10 0 6.931e-05 1.295e-04 -0.0255 n n 9 4 0 2.913e-05 5.512e-05 -0.0255 n n Subspace collapsed. 10 6 0 1.679e-05 3.279e-05 -0.0255 n n 11 8 0 5.185e-06 1.015e-05 -0.0255 n n 12 10 1 2.001e-06 3.930e-06 -0.0255 n y 13 4 1 8.351e-07 1.652e-06 -0.0255 n y Subspace collapsed. 14 6 2 4.162e-07 8.264e-07 -0.0255 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = -0.0255 a.u. (converged) State 1: excitation energy = -0.0175 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 1.059e-01 1.667e-01 0.0386 n n 2 6 0 4.165e-02 6.930e-02 0.0196 n n 3 8 0 1.478e-02 2.606e-02 0.0160 n n 4 10 0 3.808e-03 6.730e-03 0.0157 n n 5 4 0 1.223e-03 2.226e-03 0.0157 n n Subspace collapsed. 6 6 0 5.633e-04 1.058e-03 0.0157 n n 7 8 0 1.679e-04 3.145e-04 0.0157 n n 8 10 0 7.080e-05 1.356e-04 0.0157 n n 9 4 0 2.508e-05 4.729e-05 0.0157 n n Subspace collapsed. 10 6 0 1.147e-05 2.203e-05 0.0157 n n 11 8 0 3.265e-06 6.311e-06 0.0157 n n 12 10 1 1.376e-06 2.666e-06 0.0157 n y 13 4 2 4.995e-07 9.732e-07 0.0157 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.0157 a.u. (converged) State 1: excitation energy = 0.0404 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 1.052e-01 1.503e-01 0.2286 n n 2 6 0 4.236e-02 6.408e-02 0.2136 n n 3 8 0 2.139e-02 3.471e-02 0.2110 n n 4 10 0 1.201e-02 2.032e-02 0.2104 n n 5 4 0 6.320e-03 1.003e-02 0.2103 n n Subspace collapsed. 6 6 0 6.617e-03 1.133e-02 0.2102 n n 7 8 0 5.276e-03 9.824e-03 0.2102 n n 8 10 0 4.699e-03 9.184e-03 0.2101 n n 9 4 0 3.810e-03 7.501e-03 0.2101 n n Subspace collapsed. 10 6 0 7.891e-03 1.565e-02 0.2101 n n 11 8 0 2.177e-02 4.351e-02 0.2101 n n 12 10 0 3.759e-02 7.516e-02 0.2101 n n 13 4 0 2.051e-02 4.101e-02 0.2101 n n Subspace collapsed. 14 6 0 1.957e-02 3.913e-02 0.2101 n n 15 8 0 1.294e-02 2.587e-02 0.2101 n n 16 10 0 7.314e-03 1.463e-02 0.2101 n n 17 4 0 4.888e-03 9.775e-03 0.2101 n n Subspace collapsed. 18 6 0 5.391e-03 1.078e-02 0.2101 n n 19 8 0 4.598e-03 9.195e-03 0.2101 n n 20 10 0 4.348e-03 8.695e-03 0.2101 n n 21 4 0 2.113e-03 4.226e-03 0.2101 n n Subspace collapsed. 22 6 0 1.866e-03 3.733e-03 0.2101 n n 23 8 0 1.192e-03 2.384e-03 0.2101 n n 24 10 0 9.037e-04 1.807e-03 0.2101 n n 25 4 0 6.330e-04 1.266e-03 0.2101 n n Subspace collapsed. 26 6 0 7.409e-04 1.482e-03 0.2101 n n 27 8 0 5.569e-04 1.114e-03 0.2101 n n 28 10 0 7.044e-04 1.409e-03 0.2101 n n 29 4 0 3.211e-04 6.423e-04 0.2101 n n Subspace collapsed. 30 6 0 2.948e-04 5.895e-04 0.2101 n n 31 8 0 1.860e-04 3.719e-04 0.2101 n n 32 10 0 1.996e-04 3.991e-04 0.2101 n n 33 4 1 1.287e-04 2.575e-04 0.2101 y n Subspace collapsed. 34 6 1 1.508e-04 3.017e-04 0.2101 y n 35 8 1 1.096e-04 2.191e-04 0.2101 y n 36 10 1 1.524e-04 3.047e-04 0.2101 y n 37 4 1 6.945e-05 1.389e-04 0.2101 y n Subspace collapsed. 38 6 1 6.422e-05 1.284e-04 0.2101 y n 39 8 1 4.128e-05 8.256e-05 0.2101 y n 40 10 1 4.665e-05 9.329e-05 0.2101 y n 41 4 1 2.928e-05 5.855e-05 0.2101 y n Subspace collapsed. 42 6 1 3.369e-05 6.738e-05 0.2101 y n 43 8 1 2.438e-05 4.877e-05 0.2101 y n 44 10 1 3.471e-05 6.943e-05 0.2101 y n 45 4 1 1.572e-05 3.145e-05 0.2101 y n Subspace collapsed. 46 6 1 1.502e-05 3.004e-05 0.2101 y n 47 8 1 9.597e-06 1.919e-05 0.2101 y n 48 10 1 1.106e-05 2.212e-05 0.2101 y n 49 4 1 6.877e-06 1.375e-05 0.2101 y n Subspace collapsed. 50 6 1 7.877e-06 1.575e-05 0.2101 y n 51 8 1 5.659e-06 1.132e-05 0.2101 y n 52 10 1 8.068e-06 1.614e-05 0.2101 y n 53 4 1 3.654e-06 7.307e-06 0.2101 y n Subspace collapsed. 54 6 1 3.594e-06 7.187e-06 0.2101 y n 55 8 1 2.253e-06 4.507e-06 0.2101 y n 56 10 1 2.624e-06 5.248e-06 0.2101 y n 57 4 1 1.625e-06 3.250e-06 0.2101 y n Subspace collapsed. 58 6 1 1.872e-06 3.744e-06 0.2101 y n 59 8 1 1.339e-06 2.678e-06 0.2101 y n -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.2101 a.u. (converged) State 1: excitation energy = 0.2265 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 1.052e-01 1.503e-01 0.2286 n n 2 6 0 4.236e-02 6.408e-02 0.2136 n n 3 8 0 2.139e-02 3.471e-02 0.2110 n n 4 10 0 1.202e-02 2.032e-02 0.2104 n n 5 4 0 6.320e-03 1.003e-02 0.2103 n n Subspace collapsed. 6 6 0 6.617e-03 1.133e-02 0.2102 n n 7 8 0 5.277e-03 9.825e-03 0.2102 n n 8 10 0 4.699e-03 9.184e-03 0.2101 n n 9 4 0 3.810e-03 7.501e-03 0.2101 n n Subspace collapsed. 10 6 0 7.891e-03 1.565e-02 0.2101 n n 11 8 0 2.177e-02 4.351e-02 0.2101 n n 12 10 0 3.759e-02 7.516e-02 0.2101 n n 13 4 0 2.051e-02 4.101e-02 0.2101 n n Subspace collapsed. 14 6 0 1.957e-02 3.913e-02 0.2101 n n 15 8 0 1.294e-02 2.587e-02 0.2101 n n 16 10 0 7.314e-03 1.462e-02 0.2101 n n 17 4 0 4.888e-03 9.775e-03 0.2101 n n Subspace collapsed. 18 6 0 5.391e-03 1.078e-02 0.2101 n n 19 8 0 4.598e-03 9.195e-03 0.2101 n n 20 10 0 4.348e-03 8.695e-03 0.2101 n n 21 4 0 2.113e-03 4.226e-03 0.2101 n n Subspace collapsed. 22 6 0 1.866e-03 3.733e-03 0.2101 n n 23 8 0 1.192e-03 2.384e-03 0.2101 n n 24 10 0 9.037e-04 1.807e-03 0.2101 n n 25 4 0 6.330e-04 1.266e-03 0.2101 n n Subspace collapsed. 26 6 0 7.409e-04 1.482e-03 0.2101 n n 27 8 0 5.569e-04 1.114e-03 0.2101 n n 28 10 0 7.044e-04 1.409e-03 0.2101 n n 29 4 0 3.211e-04 6.423e-04 0.2101 n n Subspace collapsed. 30 6 0 2.948e-04 5.895e-04 0.2101 n n 31 8 0 1.860e-04 3.719e-04 0.2101 n n 32 10 0 1.996e-04 3.991e-04 0.2101 n n 33 4 1 1.287e-04 2.575e-04 0.2101 y n Subspace collapsed. 34 6 1 1.508e-04 3.017e-04 0.2101 y n 35 8 1 1.096e-04 2.191e-04 0.2101 y n 36 10 1 1.524e-04 3.047e-04 0.2101 y n 37 4 1 6.945e-05 1.389e-04 0.2101 y n Subspace collapsed. 38 6 1 6.422e-05 1.284e-04 0.2101 y n 39 8 1 4.128e-05 8.256e-05 0.2101 y n 40 10 1 4.664e-05 9.329e-05 0.2101 y n 41 4 1 2.928e-05 5.855e-05 0.2101 y n Subspace collapsed. 42 6 1 3.369e-05 6.737e-05 0.2101 y n 43 8 1 2.438e-05 4.877e-05 0.2101 y n 44 10 1 3.471e-05 6.942e-05 0.2101 y n 45 4 1 1.572e-05 3.145e-05 0.2101 y n Subspace collapsed. 46 6 1 1.502e-05 3.004e-05 0.2101 y n 47 8 1 9.597e-06 1.919e-05 0.2101 y n 48 10 1 1.106e-05 2.212e-05 0.2101 y n 49 4 1 6.877e-06 1.375e-05 0.2101 y n Subspace collapsed. 50 6 1 7.877e-06 1.575e-05 0.2101 y n 51 8 1 5.659e-06 1.132e-05 0.2101 y n 52 10 1 8.068e-06 1.614e-05 0.2101 y n 53 4 1 3.653e-06 7.307e-06 0.2101 y n Subspace collapsed. 54 6 1 3.593e-06 7.187e-06 0.2101 y n 55 8 1 2.253e-06 4.507e-06 0.2101 y n 56 10 1 2.624e-06 5.247e-06 0.2101 y n 57 4 1 1.625e-06 3.249e-06 0.2101 y n Subspace collapsed. 58 6 1 1.872e-06 3.744e-06 0.2101 y n 59 8 1 1.339e-06 2.678e-06 0.2101 y n -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.2101 a.u. (converged) State 1: excitation energy = 0.2265 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 1.356e-01 1.960e-01 0.2559 n n 2 6 0 5.034e-02 7.188e-02 0.2332 n n 3 8 0 3.112e-02 4.431e-02 0.2278 n n 4 10 0 2.124e-02 3.075e-02 0.2256 n n 5 4 0 1.319e-02 1.933e-02 0.2250 n n Subspace collapsed. 6 6 0 1.448e-02 2.096e-02 0.2244 n n 7 8 0 1.127e-02 1.596e-02 0.2239 n n 8 10 0 1.254e-02 2.344e-02 0.2233 n n 9 4 0 8.877e-03 1.459e-02 0.2229 n n Subspace collapsed. 10 6 0 1.920e-02 3.332e-02 0.2222 n n 11 8 0 3.050e-02 5.216e-02 0.2207 n n 12 10 0 3.806e-02 6.453e-02 0.2173 n n 13 4 0 2.665e-02 4.281e-02 0.2147 n n Subspace collapsed. 14 6 0 2.514e-02 3.642e-02 0.2126 n n 15 8 0 1.186e-02 1.883e-02 0.2117 n n 16 10 0 1.071e-02 2.005e-02 0.2116 n n 17 4 0 8.224e-03 1.453e-02 0.2115 n n Subspace collapsed. 18 6 0 1.400e-02 2.674e-02 0.2114 n n 19 8 0 9.790e-03 1.753e-02 0.2113 n n 20 10 0 9.393e-03 1.627e-02 0.2112 n n 21 4 0 6.709e-03 1.287e-02 0.2112 n n Subspace collapsed. 22 6 0 6.600e-03 1.289e-02 0.2111 n n 23 8 0 3.381e-03 6.495e-03 0.2111 n n 24 10 0 3.098e-03 6.023e-03 0.2111 n n 25 4 0 2.579e-03 4.959e-03 0.2111 n n Subspace collapsed. 26 6 0 3.866e-03 7.590e-03 0.2111 n n 27 8 0 2.490e-03 4.794e-03 0.2111 n n 28 10 0 2.517e-03 4.679e-03 0.2111 n n 29 4 0 1.711e-03 3.348e-03 0.2111 n n Subspace collapsed. 30 6 0 1.661e-03 3.278e-03 0.2111 n n 31 8 0 8.705e-04 1.700e-03 0.2111 n n 32 10 0 8.489e-04 1.665e-03 0.2111 n n 33 4 0 6.809e-04 1.327e-03 0.2111 n n Subspace collapsed. 34 6 0 9.463e-04 1.866e-03 0.2111 n n 35 8 0 6.329e-04 1.233e-03 0.2111 n n 36 10 0 7.267e-04 1.394e-03 0.2111 n n 37 4 0 4.238e-04 8.329e-04 0.2111 n n Subspace collapsed. 38 6 0 4.116e-04 8.144e-04 0.2111 n n 39 8 0 2.290e-04 4.501e-04 0.2111 n n 40 10 0 2.480e-04 4.903e-04 0.2111 n n 41 4 0 1.817e-04 3.567e-04 0.2111 n n Subspace collapsed. 42 6 0 2.404e-04 4.753e-04 0.2111 n n 43 8 0 1.638e-04 3.212e-04 0.2111 n n 44 10 0 2.184e-04 4.265e-04 0.2111 n n 45 4 0 1.098e-04 2.167e-04 0.2111 n n Subspace collapsed. 46 6 0 1.078e-04 2.138e-04 0.2111 n n 47 8 0 6.245e-05 1.234e-04 0.2111 n n 48 10 0 7.401e-05 1.470e-04 0.2111 n n 49 4 0 5.092e-05 1.006e-04 0.2111 n n Subspace collapsed. 50 6 0 6.624e-05 1.314e-04 0.2111 n n 51 8 0 4.447e-05 8.770e-05 0.2111 n n 52 10 0 6.551e-05 1.292e-04 0.2111 n n 53 4 0 3.013e-05 5.970e-05 0.2111 n n Subspace collapsed. 54 6 0 3.043e-05 6.053e-05 0.2111 n n 55 8 0 1.777e-05 3.526e-05 0.2111 n n 56 10 0 2.204e-05 4.391e-05 0.2111 n n 57 4 0 1.473e-05 2.924e-05 0.2111 n n Subspace collapsed. 58 6 0 1.921e-05 3.822e-05 0.2111 n n 59 8 0 1.262e-05 2.502e-05 0.2111 n n -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.2111 a.u. (not converged) State 1: excitation energy = 0.2120 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 1.124e-01 1.628e-01 0.2392 n n 2 6 0 4.259e-02 6.054e-02 0.2241 n n 3 8 0 2.709e-02 3.853e-02 0.2205 n n 4 10 0 1.569e-02 2.241e-02 0.2193 n n 5 4 0 1.015e-02 1.449e-02 0.2190 n n Subspace collapsed. 6 6 0 9.793e-03 1.428e-02 0.2187 n n 7 8 0 6.049e-03 9.337e-03 0.2185 n n 8 10 0 4.702e-03 7.336e-03 0.2184 n n 9 4 0 3.277e-03 5.506e-03 0.2184 n n Subspace collapsed. 10 6 0 1.046e-02 1.643e-02 0.2182 n n 11 8 0 4.654e-02 7.904e-02 0.2170 n n 12 10 0 5.578e-02 8.693e-02 0.2068 n n 13 4 0 3.090e-02 4.751e-02 0.2034 n n Subspace collapsed. 14 6 0 3.135e-02 5.045e-02 0.2012 n n 15 8 0 1.335e-02 2.007e-02 0.2002 n n 16 10 0 6.360e-03 9.521e-03 0.1999 n n 17 4 0 4.463e-03 7.205e-03 0.1999 n n Subspace collapsed. 18 6 0 4.079e-03 7.242e-03 0.1998 n n 19 8 0 2.163e-03 3.665e-03 0.1998 n n 20 10 0 2.482e-03 4.443e-03 0.1998 n n 21 4 0 1.218e-03 2.229e-03 0.1998 n n Subspace collapsed. 22 6 0 1.697e-03 3.138e-03 0.1998 n n 23 8 0 1.164e-03 2.090e-03 0.1998 n n 24 10 0 9.746e-04 1.669e-03 0.1998 n n 25 4 0 6.657e-04 1.207e-03 0.1998 n n Subspace collapsed. 26 6 0 6.038e-04 1.102e-03 0.1998 n n 27 8 0 3.180e-04 5.609e-04 0.1998 n n 28 10 0 4.865e-04 8.805e-04 0.1998 n n 29 4 0 2.380e-04 4.364e-04 0.1998 n n Subspace collapsed. 30 6 0 2.963e-04 5.362e-04 0.1998 n n 31 8 0 1.992e-04 3.559e-04 0.1998 n n 32 10 0 1.956e-04 3.397e-04 0.1998 n n 33 4 0 1.293e-04 2.326e-04 0.1998 n n Subspace collapsed. 34 6 0 1.180e-04 2.116e-04 0.1998 n n 35 8 0 6.166e-05 1.093e-04 0.1998 n n 36 10 0 1.001e-04 1.824e-04 0.1998 n n 37 4 0 4.755e-05 8.640e-05 0.1998 n n Subspace collapsed. 38 6 0 5.936e-05 1.053e-04 0.1998 n n 39 8 0 3.917e-05 6.954e-05 0.1998 n n 40 10 0 4.008e-05 6.959e-05 0.1998 n n 41 4 0 2.626e-05 4.674e-05 0.1998 n n Subspace collapsed. 42 6 0 2.394e-05 4.218e-05 0.1998 n n 43 8 0 1.282e-05 2.288e-05 0.1998 n n 44 10 0 2.062e-05 3.741e-05 0.1998 n n 45 4 0 9.788e-06 1.763e-05 0.1998 n n Subspace collapsed. 46 6 0 1.212e-05 2.112e-05 0.1998 n n 47 8 0 7.917e-06 1.389e-05 0.1998 n n 48 10 0 8.350e-06 1.439e-05 0.1998 n n 49 4 0 5.352e-06 9.383e-06 0.1998 n n Subspace collapsed. 50 6 0 4.936e-06 8.565e-06 0.1998 n n 51 8 0 2.650e-06 4.704e-06 0.1998 n n 52 10 0 4.290e-06 7.726e-06 0.1998 n n 53 4 0 2.011e-06 3.575e-06 0.1998 n n Subspace collapsed. 54 6 0 2.502e-06 4.290e-06 0.1998 n n 55 8 0 1.626e-06 2.812e-06 0.1998 n n 56 10 0 1.743e-06 2.968e-06 0.1998 n n 57 4 0 1.105e-06 1.908e-06 0.1998 n n Subspace collapsed. 58 6 0 1.022e-06 1.746e-06 0.1998 n n 59 8 2 5.545e-07 9.766e-07 0.1998 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.1998 a.u. (converged) State 1: excitation energy = 0.2000 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 2.496e-01 4.008e-01 0.2509 n n 2 6 0 1.556e-01 2.595e-01 0.1655 n n 3 8 0 6.680e-02 9.898e-02 0.1346 n n 4 10 0 2.778e-02 4.196e-02 0.1281 n n 5 4 0 1.158e-02 1.767e-02 0.1273 n n Subspace collapsed. 6 6 0 6.921e-03 1.196e-02 0.1271 n n 7 8 0 4.370e-03 8.147e-03 0.1271 n n 8 10 0 4.471e-03 8.729e-03 0.1271 n n 9 4 0 2.594e-03 5.113e-03 0.1271 n n Subspace collapsed. 10 6 0 2.739e-03 5.450e-03 0.1271 n n 11 8 0 2.684e-03 5.362e-03 0.1271 n n 12 10 0 2.484e-03 4.966e-03 0.1271 n n 13 4 0 1.033e-03 2.066e-03 0.1271 n n Subspace collapsed. 14 6 0 8.926e-04 1.785e-03 0.1271 n n 15 8 0 5.166e-04 1.033e-03 0.1271 n n 16 10 0 5.999e-04 1.200e-03 0.1271 n n 17 4 0 3.846e-04 7.691e-04 0.1271 n n Subspace collapsed. 18 6 0 4.096e-04 8.192e-04 0.1271 n n 19 8 1 3.652e-04 7.305e-04 0.1271 y n 20 10 1 3.564e-04 7.128e-04 0.1271 y n 21 4 1 1.694e-04 3.387e-04 0.1271 y n Subspace collapsed. 22 6 1 1.853e-04 3.706e-04 0.1271 y n 23 8 1 9.972e-05 1.994e-04 0.1271 y n 24 10 1 1.009e-04 2.018e-04 0.1271 y n 25 4 1 7.376e-05 1.475e-04 0.1271 y n Subspace collapsed. 26 6 1 8.600e-05 1.720e-04 0.1271 y n 27 8 1 6.998e-05 1.400e-04 0.1271 y n 28 10 1 6.324e-05 1.265e-04 0.1271 y n 29 4 1 3.365e-05 6.730e-05 0.1271 y n Subspace collapsed. 30 6 1 3.289e-05 6.578e-05 0.1271 y n 31 8 1 1.958e-05 3.916e-05 0.1271 y n 32 10 1 1.948e-05 3.895e-05 0.1271 y n 33 4 1 1.336e-05 2.672e-05 0.1271 y n Subspace collapsed. 34 6 1 1.468e-05 2.936e-05 0.1271 y n 35 8 1 1.166e-05 2.331e-05 0.1271 y n 36 10 1 1.197e-05 2.394e-05 0.1271 y n 37 4 1 5.622e-06 1.124e-05 0.1271 y n Subspace collapsed. 38 6 1 5.319e-06 1.064e-05 0.1271 y n 39 8 1 3.740e-06 7.479e-06 0.1271 y n 40 9 1 3.548e-06 7.096e-06 0.1271 y n 41 10 1 4.003e-06 8.006e-06 0.1271 y n 42 3 1 1.744e-06 3.487e-06 0.1271 y n Subspace collapsed. 43 4 1 1.427e-06 2.853e-06 0.1271 y n 44 5 1 8.278e-07 1.656e-06 0.1271 y n 45 6 1 7.830e-07 1.566e-06 0.1271 y n 46 7 1 8.700e-07 1.740e-06 0.1271 y n 47 8 1 8.236e-07 1.647e-06 0.1271 y n 48 9 1 5.076e-07 1.015e-06 0.1271 y n 49 10 2 2.219e-07 4.437e-07 0.1271 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.1271 a.u. (converged) State 1: excitation energy = 0.2211 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 2.496e-01 4.008e-01 0.2509 n n 2 6 0 1.556e-01 2.595e-01 0.1655 n n 3 8 0 6.680e-02 9.898e-02 0.1346 n n 4 10 0 2.778e-02 4.196e-02 0.1281 n n 5 4 0 1.158e-02 1.767e-02 0.1273 n n Subspace collapsed. 6 6 0 6.921e-03 1.196e-02 0.1271 n n 7 8 0 4.370e-03 8.147e-03 0.1271 n n 8 10 0 4.471e-03 8.729e-03 0.1271 n n 9 4 0 2.594e-03 5.113e-03 0.1271 n n Subspace collapsed. 10 6 0 2.739e-03 5.450e-03 0.1271 n n 11 8 0 2.684e-03 5.362e-03 0.1271 n n 12 10 0 2.484e-03 4.966e-03 0.1271 n n 13 4 0 1.033e-03 2.066e-03 0.1271 n n Subspace collapsed. 14 6 0 8.927e-04 1.785e-03 0.1271 n n 15 8 0 5.166e-04 1.033e-03 0.1271 n n 16 10 0 5.998e-04 1.200e-03 0.1271 n n 17 4 0 3.845e-04 7.691e-04 0.1271 n n Subspace collapsed. 18 6 0 4.097e-04 8.194e-04 0.1271 n n 19 8 1 3.653e-04 7.306e-04 0.1271 y n 20 10 1 3.564e-04 7.128e-04 0.1271 y n 21 4 1 1.694e-04 3.387e-04 0.1271 y n Subspace collapsed. 22 6 1 1.853e-04 3.706e-04 0.1271 y n 23 8 1 9.972e-05 1.994e-04 0.1271 y n 24 10 1 1.009e-04 2.017e-04 0.1271 y n 25 4 1 7.375e-05 1.475e-04 0.1271 y n Subspace collapsed. 26 6 1 8.600e-05 1.720e-04 0.1271 y n 27 8 1 6.998e-05 1.400e-04 0.1271 y n 28 10 1 6.324e-05 1.265e-04 0.1271 y n 29 4 1 3.366e-05 6.731e-05 0.1271 y n Subspace collapsed. 30 6 1 3.288e-05 6.577e-05 0.1271 y n 31 8 1 1.957e-05 3.914e-05 0.1271 y n 32 10 1 1.947e-05 3.894e-05 0.1271 y n 33 4 1 1.335e-05 2.671e-05 0.1271 y n Subspace collapsed. 34 6 1 1.468e-05 2.937e-05 0.1271 y n 35 8 1 1.166e-05 2.332e-05 0.1271 y n 36 10 1 1.196e-05 2.393e-05 0.1271 y n 37 4 1 5.622e-06 1.124e-05 0.1271 y n Subspace collapsed. 38 6 1 5.316e-06 1.063e-05 0.1271 y n 39 8 1 3.732e-06 7.465e-06 0.1271 y n 40 9 1 3.542e-06 7.084e-06 0.1271 y n 41 10 1 3.999e-06 7.998e-06 0.1271 y n 42 3 1 1.740e-06 3.481e-06 0.1271 y n Subspace collapsed. 43 4 1 1.425e-06 2.850e-06 0.1271 y n 44 5 1 8.269e-07 1.654e-06 0.1271 y n 45 6 1 7.821e-07 1.564e-06 0.1271 y n 46 7 1 8.689e-07 1.738e-06 0.1271 y n 47 8 1 8.219e-07 1.644e-06 0.1271 y n 48 9 1 5.071e-07 1.014e-06 0.1271 y n 49 10 2 2.217e-07 4.433e-07 0.1271 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.1271 a.u. (converged) State 1: excitation energy = 0.2211 a.u. (converged) ------------------------------------------------------------ -------------------------------------------------------------------------------- Excited State Summary -------------------------------------------------------------------------------- Performing a spin-flip ADC calculation -------------------------------------------------------------------------------- Excited state 1 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B1g R^2 = 8.26416e-07 Total energy: -154.4166686863 a.u. Excitation energy: -0.693347 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 = 0.9185, V2^2 = 0.0815 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B2g) A 1 (B2g) B 0.6565 1 (B3g) A 1 (B3g) B -0.6565 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 2 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B1g R^2 = 1.00437e-07 Total energy: -154.4087074310 a.u. Excitation energy: -0.476711 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 = 0.9081, V2^2 = 0.0919 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 1 (B3g) B -0.6580 1 (B2g) A 1 (B2g) B -0.6580 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 3 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) Ag R^2 = 9.73185e-07 Total energy: -154.3755185564 a.u. Excitation energy: 0.426405 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 = 0.8321, V2^2 = 0.1679 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 1 (B2g) B -0.6340 1 (B2g) A 1 (B3g) B 0.6340 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 4 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 3 (-) Ag R^2 = 2.25243e-07 Total energy: -154.3507588326 a.u. Excitation energy: 1.100151 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 = 0.9077, V2^2 = 0.0923 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B2g) A 1 (B3g) B -0.6639 1 (B3g) A 1 (B2g) B -0.6639 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 5 (B2u) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B3u R^2 = 2.68153e-13 Total energy: -154.2641344410 a.u. Excitation energy: 3.457320 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 = 0.4225, V2^2 = 0.5775 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 2 (B1u) B 0.4375 1 (B1u) A 1 (B3g) B -0.4289 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 6 (B3u) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B2u R^2 = 2.68137e-13 Total energy: -154.2641344393 a.u. Excitation energy: 3.457320 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 = 0.4225, V2^2 = 0.5775 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B2g) A 2 (B1u) B 0.4375 1 (B1u) A 1 (B2g) B 0.4289 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 7 (B1u) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) Au R^2 = 5.25396e-07 Total energy: -154.1913768491 a.u. Excitation energy: 5.437155 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 = 0.8669, V2^2 = 0.1331 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 3 (B3u) A 1 (B2g) B 0.6406 3 (B2u) A 1 (B3g) B -0.6405 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 8 (B1u) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) Au R^2 = 9.76574e-07 Total energy: -154.1911965481 a.u. Excitation energy: 5.442061 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 = 0.8795, V2^2 = 0.1205 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 3 (B2u) A 1 (B3g) B -0.6443 3 (B3u) A 1 (B2g) B -0.6442 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 9 (B2g) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B3g R^2 = 3.47013e-10 Total energy: -154.1810635238 a.u. Excitation energy: 5.717795 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 = 0.8891, V2^2 = 0.1109 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B2g) A 6 (Ag ) B 0.8939 1 (B2g) A 7 (Ag ) B -0.1994 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 10 (B3g) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B2g R^2 = 3.47038e-10 Total energy: -154.1810634242 a.u. Excitation energy: 5.717798 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 = 0.8891, V2^2 = 0.1109 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 6 (Ag ) B 0.8939 1 (B3g) A 7 (Ag ) B 0.1994 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 11 (Au) [not converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B1u R^2 = 3.36373e-06 Total energy: -154.1800751983 a.u. Excitation energy: 5.744689 eV V1^2 = 0.8189, V2^2 = 0.1811 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 3 (B2u) A 1 (B2g) B -0.6142 3 (B3u) A 1 (B3g) B -0.6140 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 12 (Au) [not converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B1u R^2 = 2.50185e-05 Total energy: -154.1791901109 a.u. Excitation energy: 5.768773 eV V1^2 = 0.8456, V2^2 = 0.1544 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 3 (B3u) A 1 (B3g) B -0.6123 3 (B2u) A 1 (B2g) B 0.6122 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 13 (B3u) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B2u R^2 = 4.43304e-07 Total energy: -154.1700623449 a.u. Excitation energy: 6.017152 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 = 0.5837, V2^2 = 0.4163 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B2g) A 2 (B1u) B 0.5475 1 (B1u) A 1 (B2g) B -0.4949 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 14 (B2u) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B3u R^2 = 4.43733e-07 Total energy: -154.1700623119 a.u. Excitation energy: 6.017153 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 = 0.5837, V2^2 = 0.4163 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 2 (B1u) B -0.5475 1 (B1u) A 1 (B3g) B -0.4949 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 15 (B3g) [not converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B2g R^2 = 2.67834e-06 Total energy: -154.1646961050 a.u. Excitation energy: 6.163175 eV V1^2 = 0.8036, V2^2 = 0.1964 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B1g) A 1 (B2g) B 0.8727 1 (B1g) A 2 (B2g) B 0.1740 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 16 (B2g) [not converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B3g R^2 = 2.67844e-06 Total energy: -154.1646960086 a.u. Excitation energy: 6.163178 eV V1^2 = 0.8036, V2^2 = 0.1964 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B1g) A 1 (B3g) B 0.8727 1 (B1g) A 2 (B3g) B -0.1740 ------------------------------------------------------------- ---------------------------------------------------------------------------- -------------------------------------------------------------------------------- Time of ADC calculation: CPU 13262.22 s wall 144280.65 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\FriJan1500:39:302021FriJan1500:39:302021\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: 144324.04s(wall), 13300.44s(cpu) Fri Jan 15 00:39:30 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************