Running Job 1 of 1 6-31+G_d/CBD_sf_adc3_6_31G_d.inp qchem 6-31+G_d/CBD_sf_adc3_6_31G_d.inp_47449.0 /mnt/beegfs/tmpdir/qchem47449/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_adc3_6_31G_d.inp_47449.0 /mnt/beegfs/tmpdir/qchem47449/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon Contributors to earlier versions of Q-Chem not listed above: R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, C. F. Williams, Q. Wu, X. Xu, W. Zhang Please cite Q-Chem as follows: Y. Shao et al., Mol. Phys. 113, 184-215 (2015) DOI: 10.1080/00268976.2014.952696 Q-Chem 5.2.1 for Intel X86 EM64T Linux Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). http://arma.sourceforge.net/ Q-Chem begins on Mon Jan 25 16:47:00 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem47449// 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-ADC3 $end $molecule 0 3 C -0.78248546 -0.67208001 0.00000000 C 0.78248546 -0.67208001 0.00000000 C -0.78248546 0.67208001 0.00000000 C 0.78248546 0.67208001 0.00000000 H -1.54227765 -1.43404123 -0.00000000 H 1.54227765 -1.43404123 0.00000000 H -1.54227765 1.43404123 0.00000000 H 1.54227765 1.43404123 -0.00000000 $end $rem JOBTYPE = sp METHOD = ADC(3) BASIS = 6-31+G* MEM_TOTAL = 4000 MEM_STATIC = 100 EE_TRIPLETS = 2 EE_SINGLETS = 2 SF_STATES = 2 PURECART = 1111 SPIN_FLIP = TRUE UNRESTRICTED = TRUE RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 0.7824854600 0.6720800100 -0.0000000000 2 C -0.7824854600 0.6720800100 0.0000000000 3 C 0.7824854600 -0.6720800100 -0.0000000000 4 C -0.7824854600 -0.6720800100 0.0000000000 5 H 1.5422776500 1.4340412300 -0.0000000000 6 H -1.5422776500 1.4340412300 0.0000000000 7 H 1.5422776500 -1.4340412300 -0.0000000000 8 H -1.5422776500 -1.4340412300 0.0000000000 ---------------------------------------------------------------- Molecular Point Group D2h NOp = 8 Largest Abelian Subgroup D2h NOp = 8 Nuclear Repulsion Energy = 98.83857161 hartrees There are 15 alpha and 13 beta electrons 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 6-31+G(d) There are 28 shells and 80 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) 1.564971 C ( 3) 1.344160 2.062983 C ( 4) 2.062983 1.344160 1.564971 H ( 5) 1.076043 2.446448 2.238980 3.136920 H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 H ( 7) H ( 8) 3.084555 A cutoff of 1.0D-11 yielded 406 shell pairs There are 3352 function pairs ( 3702 Cartesian) Smallest overlap matrix eigenvalue = 2.41E-05 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000022 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 28.000000 electrons 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 -155.0598004125 8.48E-02 2 -153.5721137867 5.48E-03 3 -153.6143411056 1.36E-03 4 -153.6178162489 1.64E-04 5 -153.6179380512 6.22E-05 6 -153.6179677997 1.34E-05 7 -153.6179791837 5.66E-06 8 -153.6179836307 1.77E-06 9 -153.6179843208 4.54E-07 10 -153.6179843840 8.78E-08 11 -153.6179843895 2.58E-08 12 -153.6179843900 4.43E-09 Convergence criterion met --------------------------------------- = 2.0160 SCF time: CPU 0.58 s wall 0.82 s SCF energy in the final basis set = -153.61798439 Total energy in the final basis set = -153.61798439 ================================================================================ | | | 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 -- -11.257 -11.257 -11.256 -11.255 -1.193 -0.951 -0.856 -0.721 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g -0.709 -0.568 -0.565 -0.552 -0.467 -0.343 -0.241 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g -- Virtual -- 0.082 0.084 0.086 0.101 0.128 0.137 0.139 0.157 4 B3u 4 B2u 5 Ag 3 B1g 2 B1u 1 Au 6 Ag 2 B2g 0.165 0.168 0.172 0.173 0.219 0.243 0.247 0.249 5 B3u 2 B3g 5 B2u 7 Ag 4 B1g 2 Au 6 B3u 6 B2u 0.288 0.318 0.346 0.385 0.405 0.423 0.494 0.516 5 B1g 7 B3u 8 Ag 6 B1g 7 B2u 8 B3u 8 B2u 7 B1g 0.767 0.783 0.887 0.889 0.892 0.893 0.925 0.966 9 Ag 8 B1g 3 B1u 10 Ag 3 B2g 9 B3u 3 B3g 3 Au 1.009 1.045 1.084 1.095 1.158 1.180 1.223 1.247 9 B2u 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u 11 B3u 12 Ag 1.285 1.430 1.492 1.526 1.535 1.601 1.765 1.830 11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g 1.878 1.900 2.033 2.194 2.313 2.321 2.380 2.562 12 B1g 13 Ag 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au 2.611 2.711 2.753 2.816 2.886 2.967 3.079 3.300 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g 3.393 15 B1g Beta MOs, Unrestricted -- Occupied -- -11.246 -11.245 -11.245 -11.244 -1.144 -0.894 -0.807 -0.696 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.694 -0.558 -0.535 -0.455 -0.378 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u -- Virtual -- 0.047 0.083 0.086 0.088 0.095 0.103 0.139 0.141 1 B2g 4 B3u 4 B2u 5 Ag 1 B3g 3 B1g 2 B1u 6 Ag 0.167 0.173 0.173 0.181 0.187 0.219 0.225 0.254 5 B3u 5 B2u 1 Au 7 Ag 2 B2g 4 B1g 2 B3g 6 B3u 0.259 0.293 0.347 0.351 0.376 0.403 0.425 0.429 6 B2u 5 B1g 7 B3u 8 Ag 2 Au 6 B1g 7 B2u 8 B3u 0.506 0.527 0.774 0.819 0.895 0.904 0.945 0.955 8 B2u 7 B1g 9 Ag 8 B1g 10 Ag 9 B3u 3 B1u 3 B2g 0.995 1.027 1.032 1.063 1.103 1.103 1.172 1.190 3 B3g 9 B2u 3 Au 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u 1.238 1.255 1.304 1.444 1.500 1.546 1.582 1.670 11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u 1.825 1.884 1.894 1.913 2.050 2.230 2.342 2.360 4 B2g 4 B3g 12 B1g 13 Ag 14 Ag 13 B2u 13 B3u 5 B2g 2.416 2.605 2.655 2.729 2.794 2.825 2.905 3.000 15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 3.096 3.308 3.402 15 B2u 14 B1g 15 B1g -------------------------------------------------------------------------------- HF Summary -------------------------------------------------------------------------------- Energy: -153.6179843900 a.u. Dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] Total dipole [Debye]: 0.000000 [a.u.]: [ 101.932633, 85.063918, 21.016489] Total [a.u.]: 208.013041 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- MP(2) Summary -------------------------------------------------------------------------------- MP energy contribution: -0.4937095246 a.u. Total energy: -154.1116939147 a.u. Dip. moment [a.u.]: [ 0.000000, -0.000000, 0.000000] Total dipole [Debye]: 0.000000 [a.u.]: [ 101.884790, 84.935429, 20.723943] Total [a.u.]: 207.544162 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- MP(3) Summary -------------------------------------------------------------------------------- MP energy contribution: -0.0250535655 a.u. Total energy: -154.1367474802 a.u. -------------------------------------------------------------------------------- Starting Davidson for excited states of irrep Ag ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 2.887e-01 4.163e-01 0.1355 n n Guess. 1 4 0 1.220e-01 1.830e-01 0.0168 n n 2 6 0 4.043e-02 6.256e-02 -0.0033 n n 3 8 0 1.500e-02 2.147e-02 -0.0062 n n 4 10 0 4.410e-03 6.609e-03 -0.0065 n n 5 4 0 1.676e-03 2.769e-03 -0.0065 n n Subspace collapsed. 6 6 0 6.841e-04 1.070e-03 -0.0065 n n 7 8 0 2.508e-04 3.794e-04 -0.0065 n n 8 10 0 7.512e-05 1.171e-04 -0.0065 n n 9 4 0 3.276e-05 5.366e-05 -0.0065 n n Subspace collapsed. 10 6 0 1.755e-05 3.032e-05 -0.0065 n n 11 8 0 6.908e-06 1.264e-05 -0.0065 n n 12 10 0 2.489e-06 4.564e-06 -0.0065 n n 13 4 1 1.083e-06 2.013e-06 -0.0065 y n Subspace collapsed. 14 6 2 4.963e-07 9.226e-07 -0.0065 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = -0.0065 a.u. (converged) State 1: excitation energy = 0.0639 a.u. (converged) ------------------------------------------------------------ Starting Davidson for excited states of irrep B1g ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 2.956e-01 4.315e-01 0.0737 n n Guess. 1 4 0 1.292e-01 2.120e-01 -0.0436 n n 2 6 0 5.028e-02 8.923e-02 -0.0578 n n 3 8 0 2.164e-02 4.140e-02 -0.0591 n n 4 10 0 7.258e-03 1.390e-02 -0.0592 n n 5 4 0 2.872e-03 5.553e-03 -0.0592 n n Subspace collapsed. 6 6 0 1.622e-03 3.177e-03 -0.0592 n n 7 8 0 1.521e-03 3.039e-03 -0.0592 n n 8 10 0 6.410e-04 1.281e-03 -0.0592 n n 9 4 0 3.082e-04 6.161e-04 -0.0592 n n Subspace collapsed. 10 6 0 2.652e-04 5.303e-04 -0.0592 n n 11 8 0 1.282e-04 2.563e-04 -0.0592 n n 12 10 1 6.867e-05 1.373e-04 -0.0592 y n 13 4 1 2.988e-05 5.977e-05 -0.0592 y n Subspace collapsed. 14 6 1 1.678e-05 3.356e-05 -0.0592 y n 15 8 1 1.054e-05 2.108e-05 -0.0592 y n 16 10 1 8.338e-06 1.668e-05 -0.0592 y n 17 4 1 8.408e-06 1.682e-05 -0.0592 y n Subspace collapsed. 18 6 1 4.474e-06 8.949e-06 -0.0592 y n 19 8 1 1.918e-06 3.836e-06 -0.0592 y n 20 10 1 1.053e-06 2.105e-06 -0.0592 y n 21 4 2 4.950e-07 9.900e-07 -0.0592 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = -0.0592 a.u. (converged) State 1: excitation energy = 0.0967 a.u. (converged) ------------------------------------------------------------ Starting Davidson for excited states of irrep B2g ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 2.312e-01 3.437e-01 0.2630 n n Guess. 1 4 0 7.882e-02 1.301e-01 0.1895 n n 2 6 0 2.836e-02 4.443e-02 0.1830 n n 3 8 0 1.421e-02 2.018e-02 0.1812 n n 4 10 0 6.471e-03 9.691e-03 0.1808 n n 5 4 0 3.026e-03 4.365e-03 0.1807 n n Subspace collapsed. 6 6 0 3.159e-03 5.176e-03 0.1807 n n 7 8 0 3.354e-03 6.163e-03 0.1807 n n 8 10 0 4.874e-02 9.745e-02 0.1807 n n 9 4 0 3.263e-02 6.524e-02 0.1807 n n Subspace collapsed. 10 6 0 3.317e-02 6.633e-02 0.1807 n n 11 8 0 2.245e-02 4.490e-02 0.1807 n n 12 10 0 1.463e-02 2.925e-02 0.1807 n n 13 4 0 9.752e-03 1.950e-02 0.1807 n n Subspace collapsed. 14 6 0 7.529e-03 1.505e-02 0.1807 n n 15 8 0 3.069e-03 6.136e-03 0.1807 n n 16 10 0 3.251e-03 6.500e-03 0.1807 n n 17 4 0 1.501e-03 3.001e-03 0.1807 n n Subspace collapsed. 18 6 0 1.733e-03 3.465e-03 0.1807 n n 19 8 0 9.773e-04 1.954e-03 0.1807 n n 20 10 0 6.423e-04 1.284e-03 0.1807 n n 21 4 0 4.076e-04 8.151e-04 0.1807 n n Subspace collapsed. 22 6 0 3.433e-04 6.865e-04 0.1807 n n 23 8 0 1.541e-04 3.081e-04 0.1807 n n 24 10 0 1.875e-04 3.750e-04 0.1807 n n 25 4 0 8.694e-05 1.739e-04 0.1807 n n Subspace collapsed. 26 6 0 1.021e-04 2.041e-04 0.1807 n n 27 8 0 5.033e-05 1.006e-04 0.1807 n n 28 10 0 4.720e-05 9.438e-05 0.1807 n n 29 4 1 2.678e-05 5.356e-05 0.1807 y n Subspace collapsed. 30 6 1 2.782e-05 5.564e-05 0.1807 y n 31 8 1 1.419e-05 2.838e-05 0.1807 y n 32 10 1 1.628e-05 3.255e-05 0.1807 y n 33 4 1 8.289e-06 1.658e-05 0.1807 y n Subspace collapsed. 34 6 1 8.727e-06 1.745e-05 0.1807 y n 35 8 1 4.362e-06 8.723e-06 0.1807 y n 36 10 1 4.825e-06 9.649e-06 0.1807 y n 37 4 1 2.711e-06 5.422e-06 0.1807 y n Subspace collapsed. 38 6 1 3.209e-06 6.417e-06 0.1807 y n 39 8 1 1.866e-06 3.732e-06 0.1807 y n 40 10 1 2.014e-06 4.027e-06 0.1807 y n 41 4 1 1.133e-06 2.267e-06 0.1807 y n Subspace collapsed. 42 6 1 1.102e-06 2.204e-06 0.1807 y n 43 8 1 5.659e-07 1.132e-06 0.1807 y n 44 10 1 6.864e-07 1.373e-06 0.1807 y n 45 4 2 3.810e-07 7.620e-07 0.1807 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.1807 a.u. (converged) State 1: excitation energy = 0.1917 a.u. (converged) ------------------------------------------------------------ Starting Davidson for excited states of irrep B3g ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 2.235e-01 3.182e-01 0.2222 n n Guess. 1 4 0 1.287e-01 2.444e-01 0.1507 n n 2 6 0 5.291e-02 1.019e-01 0.1457 n n 3 8 0 3.994e-02 7.854e-02 0.1448 n n 4 10 0 2.965e-02 5.894e-02 0.1446 n n 5 4 0 1.113e-02 2.209e-02 0.1446 n n Subspace collapsed. 6 6 0 8.615e-03 1.714e-02 0.1446 n n 7 8 0 6.107e-03 1.219e-02 0.1446 n n 8 10 0 3.063e-03 6.118e-03 0.1446 n n 9 4 0 1.353e-03 2.697e-03 0.1446 n n Subspace collapsed. 10 6 0 9.207e-04 1.835e-03 0.1446 n n 11 8 0 4.961e-04 9.899e-04 0.1446 n n 12 10 0 4.275e-04 8.537e-04 0.1446 n n 13 4 0 1.491e-04 2.976e-04 0.1446 n n Subspace collapsed. 14 6 0 1.384e-04 2.766e-04 0.1446 n n 15 8 0 7.048e-05 1.409e-04 0.1446 n n 16 10 0 5.732e-05 1.146e-04 0.1446 n n 17 4 0 2.734e-05 5.463e-05 0.1446 n n Subspace collapsed. 18 6 0 2.189e-05 4.374e-05 0.1446 n n 19 8 1 9.715e-06 1.941e-05 0.1446 y n 20 10 1 9.455e-06 1.890e-05 0.1446 y n 21 4 1 3.313e-06 6.623e-06 0.1446 y n Subspace collapsed. 22 6 1 3.208e-06 6.413e-06 0.1446 y n 23 8 1 1.563e-06 3.125e-06 0.1446 y n 24 10 1 1.311e-06 2.621e-06 0.1446 y n 25 4 1 7.204e-07 1.440e-06 0.1446 y n Subspace collapsed. 26 6 1 5.722e-07 1.144e-06 0.1446 y n 27 8 2 2.474e-07 4.946e-07 0.1446 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.1446 a.u. (converged) State 1: excitation energy = 0.1538 a.u. (converged) ------------------------------------------------------------ Starting Davidson for excited states of irrep Au ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 2.217e-01 3.149e-01 0.2318 n n Guess. 1 4 0 2.030e-01 3.924e-01 0.1558 n n 2 6 0 9.298e-02 1.812e-01 0.1479 n n 3 8 0 5.195e-02 1.006e-01 0.1456 n n 4 10 0 2.795e-02 5.456e-02 0.1449 n n 5 4 0 1.288e-02 2.506e-02 0.1448 n n Subspace collapsed. 6 6 0 1.148e-02 2.211e-02 0.1447 n n 7 8 0 9.449e-03 1.773e-02 0.1446 n n 8 10 0 1.024e-02 1.938e-02 0.1445 n n 9 4 0 7.094e-03 1.357e-02 0.1445 n n Subspace collapsed. 10 6 0 5.604e-03 1.069e-02 0.1444 n n 11 8 0 3.823e-03 7.296e-03 0.1444 n n 12 10 0 4.169e-03 7.920e-03 0.1444 n n 13 4 0 2.772e-03 5.319e-03 0.1444 n n Subspace collapsed. 14 6 0 4.750e-03 9.251e-03 0.1444 n n 15 8 0 5.340e-03 1.053e-02 0.1444 n n 16 10 0 7.225e-03 1.435e-02 0.1444 n n 17 4 0 5.349e-03 1.062e-02 0.1444 n n Subspace collapsed. 18 6 0 4.336e-03 8.614e-03 0.1444 n n 19 8 0 3.142e-03 6.249e-03 0.1444 n n 20 10 0 3.520e-03 7.008e-03 0.1444 n n 21 4 0 2.857e-03 5.691e-03 0.1444 n n Subspace collapsed. 22 6 0 4.048e-03 8.071e-03 0.1444 n n 23 8 0 4.510e-03 9.006e-03 0.1444 n n 24 10 0 5.089e-03 1.017e-02 0.1444 n n 25 4 0 3.816e-03 7.625e-03 0.1444 n n Subspace collapsed. 26 6 0 3.353e-03 6.699e-03 0.1444 n n 27 8 0 2.185e-03 4.367e-03 0.1444 n n 28 10 0 2.248e-03 4.492e-03 0.1444 n n 29 4 0 1.999e-03 3.996e-03 0.1444 n n Subspace collapsed. 30 6 0 2.865e-03 5.729e-03 0.1444 n n 31 8 0 2.748e-03 5.494e-03 0.1444 n n 32 10 0 3.514e-03 7.026e-03 0.1444 n n 33 4 0 2.196e-03 4.392e-03 0.1444 n n Subspace collapsed. 34 6 0 2.062e-03 4.124e-03 0.1444 n n 35 8 0 1.301e-03 2.602e-03 0.1444 n n 36 10 0 1.152e-03 2.304e-03 0.1444 n n 37 4 0 1.198e-03 2.397e-03 0.1444 n n Subspace collapsed. 38 6 0 1.708e-03 3.416e-03 0.1444 n n 39 8 0 1.649e-03 3.298e-03 0.1444 n n 40 10 0 2.325e-03 4.649e-03 0.1444 n n 41 4 0 1.257e-03 2.513e-03 0.1444 n n Subspace collapsed. 42 6 0 1.190e-03 2.380e-03 0.1444 n n 43 8 0 6.911e-04 1.382e-03 0.1444 n n 44 10 0 6.584e-04 1.317e-03 0.1444 n n 45 4 0 6.377e-04 1.275e-03 0.1444 n n Subspace collapsed. 46 6 0 9.416e-04 1.883e-03 0.1444 n n 47 8 0 9.102e-04 1.820e-03 0.1444 n n 48 10 0 1.464e-03 2.928e-03 0.1444 n n 49 4 0 6.572e-04 1.314e-03 0.1444 n n Subspace collapsed. 50 6 0 5.920e-04 1.184e-03 0.1444 n n 51 8 0 4.253e-04 8.506e-04 0.1444 n n 52 10 0 3.148e-04 6.297e-04 0.1444 n n 53 4 0 3.266e-04 6.532e-04 0.1444 n n Subspace collapsed. 54 6 0 4.796e-04 9.593e-04 0.1444 n n 55 8 0 4.739e-04 9.479e-04 0.1444 n n 56 10 0 7.968e-04 1.594e-03 0.1444 n n 57 4 1 3.466e-04 6.933e-04 0.1444 y n Subspace collapsed. 58 6 1 3.014e-04 6.028e-04 0.1444 y n 59 8 1 2.138e-04 4.276e-04 0.1444 y n -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.1444 a.u. (converged) State 1: excitation energy = 0.1526 a.u. (not converged) ------------------------------------------------------------ Starting Davidson for excited states of irrep B1u ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 2.179e-01 3.103e-01 0.2325 n n Guess. 1 4 0 8.924e-02 1.552e-01 0.1605 n n 2 6 0 3.104e-02 5.522e-02 0.1549 n n 3 8 0 1.793e-02 3.282e-02 0.1539 n n 4 10 0 3.406e-02 6.790e-02 0.1537 n n 5 4 0 1.914e-02 3.818e-02 0.1537 n n Subspace collapsed. 6 6 0 7.857e-02 1.571e-01 0.1537 n n 7 8 0 3.348e-02 6.689e-02 0.1537 n n 8 10 0 1.389e-02 2.773e-02 0.1537 n n 9 4 0 7.704e-03 1.537e-02 0.1537 n n Subspace collapsed. 10 6 0 6.436e-03 1.284e-02 0.1537 n n 11 8 0 3.187e-03 6.364e-03 0.1537 n n 12 10 0 1.647e-03 3.288e-03 0.1537 n n 13 4 0 8.910e-04 1.779e-03 0.1537 n n Subspace collapsed. 14 6 0 6.751e-04 1.348e-03 0.1537 n n 15 8 0 3.008e-04 6.007e-04 0.1537 n n 16 10 0 2.415e-04 4.823e-04 0.1537 n n 17 4 0 1.142e-04 2.281e-04 0.1537 n n Subspace collapsed. 18 6 0 1.082e-04 2.162e-04 0.1537 n n 19 8 0 4.992e-05 9.974e-05 0.1537 n n 20 10 0 3.805e-05 7.602e-05 0.1537 n n 21 4 0 1.931e-05 3.858e-05 0.1537 n n Subspace collapsed. 22 6 0 1.697e-05 3.390e-05 0.1537 n n 23 8 1 7.248e-06 1.448e-05 0.1537 y n 24 10 1 6.733e-06 1.346e-05 0.1537 y n 25 4 1 3.123e-06 6.241e-06 0.1537 y n Subspace collapsed. 26 6 1 3.039e-06 6.074e-06 0.1537 y n 27 8 1 1.292e-06 2.582e-06 0.1537 y n 28 10 1 1.097e-06 2.192e-06 0.1537 y n 29 4 1 5.752e-07 1.150e-06 0.1537 y n Subspace collapsed. 30 6 1 5.259e-07 1.051e-06 0.1537 y n 31 8 2 2.342e-07 4.681e-07 0.1537 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.1537 a.u. (converged) State 1: excitation energy = 0.1631 a.u. (converged) ------------------------------------------------------------ Starting Davidson for excited states of irrep B2u ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 2.301e-01 3.344e-01 0.2494 n n Guess. 1 4 0 1.248e-01 2.363e-01 0.1836 n n 2 6 0 8.498e-02 1.671e-01 0.1786 n n 3 8 0 7.198e-02 1.430e-01 0.1776 n n 4 10 0 3.317e-02 5.027e-02 0.1760 n n 5 4 0 1.997e-02 3.866e-02 0.1726 n n Subspace collapsed. 6 6 0 1.092e-02 2.091e-02 0.1706 n n 7 8 0 6.081e-03 1.150e-02 0.1701 n n 8 10 0 5.401e-03 1.003e-02 0.1698 n n 9 4 0 2.493e-03 4.355e-03 0.1698 n n Subspace collapsed. 10 6 0 2.242e-03 3.789e-03 0.1697 n n 11 8 0 1.491e-03 2.542e-03 0.1697 n n 12 10 0 1.420e-03 2.241e-03 0.1697 n n 13 4 0 9.257e-04 1.468e-03 0.1697 n n Subspace collapsed. 14 6 0 1.284e-03 1.879e-03 0.1697 n n 15 8 0 8.238e-04 1.227e-03 0.1697 n n 16 10 0 9.860e-04 1.596e-03 0.1697 n n 17 4 0 5.557e-04 9.058e-04 0.1697 n n Subspace collapsed. 18 6 0 6.239e-04 1.038e-03 0.1697 n n 19 8 0 3.937e-04 6.814e-04 0.1697 n n 20 10 0 5.642e-04 1.038e-03 0.1697 n n 21 4 0 2.017e-04 3.695e-04 0.1697 n n Subspace collapsed. 22 6 0 2.625e-04 4.873e-04 0.1697 n n 23 8 0 2.342e-04 4.443e-04 0.1697 n n 24 10 0 2.651e-04 5.122e-04 0.1697 n n 25 4 0 1.524e-04 2.949e-04 0.1697 n n Subspace collapsed. 26 6 0 1.766e-04 3.432e-04 0.1697 n n 27 8 0 1.407e-04 2.759e-04 0.1697 n n 28 10 0 2.180e-04 4.316e-04 0.1697 n n 29 4 0 7.637e-05 1.512e-04 0.1697 n n Subspace collapsed. 30 6 0 8.258e-05 1.637e-04 0.1697 n n 31 8 0 5.553e-05 1.103e-04 0.1697 n n 32 10 0 5.905e-05 1.175e-04 0.1697 n n 33 4 0 3.741e-05 7.444e-05 0.1697 n n Subspace collapsed. 34 6 0 6.104e-05 1.216e-04 0.1697 n n 35 8 0 4.952e-05 9.880e-05 0.1697 n n 36 10 0 7.342e-05 1.466e-04 0.1697 n n 37 4 0 2.623e-05 5.238e-05 0.1697 n n Subspace collapsed. 38 6 0 2.691e-05 5.376e-05 0.1697 n n 39 8 0 1.418e-05 2.833e-05 0.1697 n n 40 10 0 1.618e-05 3.234e-05 0.1697 n n 41 4 1 9.499e-06 1.899e-05 0.1697 y n Subspace collapsed. 42 6 0 1.862e-05 3.722e-05 0.1697 n n 43 8 1 1.474e-05 2.947e-05 0.1697 y n 44 10 1 1.933e-05 3.865e-05 0.1697 y n 45 4 1 8.017e-06 1.603e-05 0.1697 y n Subspace collapsed. 46 6 1 8.121e-06 1.624e-05 0.1697 y n 47 8 1 3.939e-06 7.876e-06 0.1697 y n 48 10 1 5.261e-06 1.052e-05 0.1697 y n 49 4 1 2.433e-06 4.866e-06 0.1697 y n Subspace collapsed. 50 6 1 5.407e-06 1.081e-05 0.1697 y n 51 8 1 4.443e-06 8.885e-06 0.1697 y n 52 10 1 4.625e-06 9.250e-06 0.1697 y n 53 4 1 2.599e-06 5.199e-06 0.1697 y n Subspace collapsed. 54 6 1 2.392e-06 4.783e-06 0.1697 y n 55 8 1 1.034e-06 2.067e-06 0.1697 y n 56 10 1 1.712e-06 3.424e-06 0.1697 y n 57 4 1 7.578e-07 1.516e-06 0.1697 y n Subspace collapsed. 58 6 1 1.233e-06 2.465e-06 0.1697 y n 59 8 1 1.367e-06 2.734e-06 0.1697 y n -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.1697 a.u. (converged) State 1: excitation energy = 0.1774 a.u. (not converged) ------------------------------------------------------------ Starting Davidson for excited states of irrep B3u ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 2.296e-01 3.405e-01 0.3080 n n Guess. 1 4 0 1.507e-01 2.271e-01 0.2589 n n 2 6 0 7.579e-02 1.347e-01 0.2060 n n 3 8 0 1.055e-01 1.658e-01 0.1435 n n 4 10 0 6.142e-02 8.765e-02 0.1125 n n 5 4 0 3.296e-02 4.768e-02 0.1048 n n Subspace collapsed. 6 6 0 2.886e-02 5.291e-02 0.1013 n n 7 8 0 1.219e-02 2.289e-02 0.1009 n n 8 10 0 8.293e-03 1.618e-02 0.1008 n n 9 4 0 4.119e-03 8.119e-03 0.1008 n n Subspace collapsed. 10 6 0 2.906e-03 5.769e-03 0.1008 n n 11 8 0 1.329e-03 2.648e-03 0.1008 n n 12 10 0 1.332e-03 2.662e-03 0.1008 n n 13 4 0 5.831e-04 1.165e-03 0.1008 n n Subspace collapsed. 14 6 0 6.937e-04 1.387e-03 0.1008 n n 15 8 0 4.089e-04 8.177e-04 0.1008 n n 16 10 0 4.336e-04 8.671e-04 0.1008 n n 17 4 0 2.376e-04 4.752e-04 0.1008 n n Subspace collapsed. 18 6 0 3.133e-04 6.266e-04 0.1008 n n 19 8 1 2.497e-04 4.994e-04 0.1008 y n 20 10 1 3.342e-04 6.685e-04 0.1008 y n 21 4 1 1.545e-04 3.090e-04 0.1008 y n Subspace collapsed. 22 6 1 1.437e-04 2.874e-04 0.1008 y n 23 8 1 8.559e-05 1.712e-04 0.1008 y n 24 10 1 1.110e-04 2.220e-04 0.1008 y n 25 4 1 5.837e-05 1.167e-04 0.1008 y n Subspace collapsed. 26 6 1 7.659e-05 1.532e-04 0.1008 y n 27 8 1 5.907e-05 1.181e-04 0.1008 y n 28 10 1 8.749e-05 1.750e-04 0.1008 y n 29 4 1 3.846e-05 7.691e-05 0.1008 y n Subspace collapsed. 30 6 1 3.508e-05 7.015e-05 0.1008 y n 31 8 1 1.924e-05 3.849e-05 0.1008 y n 32 10 1 3.007e-05 6.013e-05 0.1008 y n 33 4 1 1.382e-05 2.765e-05 0.1008 y n Subspace collapsed. 34 6 1 1.935e-05 3.870e-05 0.1008 y n 35 8 1 1.452e-05 2.904e-05 0.1008 y n 36 10 1 2.162e-05 4.323e-05 0.1008 y n 37 4 1 9.066e-06 1.813e-05 0.1008 y n Subspace collapsed. 38 6 1 8.816e-06 1.763e-05 0.1008 y n 39 8 1 4.420e-06 8.841e-06 0.1008 y n 40 9 1 7.832e-06 1.566e-05 0.1008 y n 41 10 1 5.537e-06 1.107e-05 0.1008 y n 42 3 1 1.738e-06 3.477e-06 0.1008 y n Subspace collapsed. 43 4 1 1.109e-06 2.217e-06 0.1008 y n 44 5 1 6.777e-07 1.355e-06 0.1008 y n 45 6 2 4.308e-07 8.616e-07 0.1008 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.1008 a.u. (converged) State 1: excitation energy = 0.1973 a.u. (converged) ------------------------------------------------------------ -------------------------------------------------------------------------------- Excited State Summary -------------------------------------------------------------------------------- Performing a spin-flip ADC calculation -------------------------------------------------------------------------------- Excited state 1 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) Ag R^2 = 4.90987e-11 Total energy: -154.1959874239 a.u. Excitation energy: -1.612001 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 = 0.9392, V2^2 = 0.0608 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 1 (B2g) B 0.8796 1 (B3g) A 2 (B2g) B 0.3239 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 2 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B1g R^2 = 3.66076e-07 Total energy: -154.1432558311 a.u. Excitation energy: -0.177101 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 = 0.9237, V2^2 = 0.0763 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B2g) A 1 (B2g) B 0.6280 1 (B3g) A 1 (B3g) B 0.5633 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 3 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B1g R^2 = 9.22573e-07 Total energy: -154.0728219510 a.u. Excitation energy: 1.739502 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 = 0.9263, V2^2 = 0.0737 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B2g) A 1 (B2g) B 0.6425 1 (B3g) A 1 (B3g) B -0.6074 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 4 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 3 (-) Ag R^2 = 9.89987e-07 Total energy: -154.0400852872 a.u. Excitation energy: 2.630312 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 = 0.8664, V2^2 = 0.1336 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B2g) A 1 (B3g) B -0.7651 1 (B2g) A 2 (B3g) B -0.4787 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 5 (B3u) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B2u R^2 = 1.90134e-13 Total energy: -154.0359434580 a.u. Excitation energy: 2.743017 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 = 0.3565, V2^2 = 0.6435 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 2 (Au ) B 0.3784 1 (B1u) A 1 (B2g) B -0.3622 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 6 (Au) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B1u R^2 = 4.05126e-07 Total energy: -153.9923889188 a.u. Excitation energy: 3.928196 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 = 0.8628, V2^2 = 0.1372 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 4 (B3u) B 0.8197 1 (B3g) A 7 (B3u) B 0.2680 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 7 (B3g) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B2g R^2 = 1.06346e-08 Total energy: -153.9921941496 a.u. Excitation energy: 3.933496 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 = 0.9176, V2^2 = 0.0824 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 5 (Ag ) B 0.9219 1 (B3g) A 7 (Ag ) B 0.1943 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 8 (Au) [not converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B1u R^2 = 4.27559e-04 Total energy: -153.9840981293 a.u. Excitation energy: 4.153800 eV V1^2 = 0.1182, V2^2 = 0.8818 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B2g) A 1 (B3g) A 4 (B3u) A 1 (B2g) B 0.3732 3 (B2u) A 1 (B2g) B -0.2734 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 9 (B1u) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) Au R^2 = 1.52143e-08 Total energy: -153.9830938845 a.u. Excitation energy: 4.181127 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 = 0.9239, V2^2 = 0.0761 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 4 (B2u) B 0.9289 1 (B3g) A 6 (B2u) B 0.1760 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 10 (B3g) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B2g R^2 = 4.94643e-07 Total energy: -153.9829882039 a.u. Excitation energy: 4.184003 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 = 0.0129, V2^2 = 0.9871 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B2g) A 1 (B3g) A 5 (Ag ) A 1 (B2g) B -0.4192 1 (B2g) A 1 (B3g) A 5 (Ag ) A 2 (B2g) B -0.1909 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 11 (B1u) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) Au R^2 = 4.68136e-07 Total energy: -153.9736121076 a.u. Excitation energy: 4.439139 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 = 0.0109, V2^2 = 0.9891 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B2g) A 1 (B3g) A 4 (B2u) A 1 (B2g) B 0.4276 1 (B2g) A 1 (B3g) A 4 (B2u) A 2 (B2g) B 0.1941 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 12 (B2u) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B3u R^2 = 8.24126e-09 Total energy: -153.9670610796 a.u. Excitation energy: 4.617402 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 = 0.3522, V2^2 = 0.6478 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B2g) A 2 (Au ) B -0.3569 1 (B1u) A 1 (B3g) B 0.3272 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 13 (B2u) [not converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B3u R^2 = 2.73410e-06 Total energy: -153.9593427189 a.u. Excitation energy: 4.827429 eV V1^2 = 0.8585, V2^2 = 0.1415 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 2 (B1u) B 0.9207 1 (B2g) A 1 (B3g) A 2 (B1u) A 1 (B2g) B 0.1054 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 14 (B2g) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B3g R^2 = 5.90640e-09 Total energy: -153.9560928293 a.u. Excitation energy: 4.915863 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 = 0.9214, V2^2 = 0.0786 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 3 (B1g) B 0.9055 1 (B3g) A 5 (B1g) B -0.2066 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 15 (B2g) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B3g R^2 = 7.61960e-07 Total energy: -153.9450201522 a.u. Excitation energy: 5.217166 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 = 0.0100, V2^2 = 0.9900 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B2g) A 1 (B3g) A 3 (B1g) A 1 (B2g) B -0.4167 1 (B2g) A 1 (B3g) A 3 (B1g) A 2 (B2g) B -0.1904 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 16 (B3u) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B2u R^2 = 8.61643e-07 Total energy: -153.9394147067 a.u. Excitation energy: 5.369698 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 = 0.5918, V2^2 = 0.4082 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 1 (Au ) B -0.4582 1 (B3g) A 2 (Au ) B -0.4293 ------------------------------------------------------------- ---------------------------------------------------------------------------- -------------------------------------------------------------------------------- Time of ADC calculation: CPU 648.86 s wall 652.20 s ================================================================================ -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -11.257 -11.257 -11.256 -11.255 -1.193 -0.951 -0.856 -0.721 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g -0.709 -0.568 -0.565 -0.552 -0.467 -0.343 -0.241 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g -- Virtual -- 0.082 0.084 0.086 0.101 0.128 0.137 0.139 0.157 4 B3u 4 B2u 5 Ag 3 B1g 2 B1u 1 Au 6 Ag 2 B2g 0.165 0.168 0.172 0.173 0.219 0.243 0.247 0.249 5 B3u 2 B3g 5 B2u 7 Ag 4 B1g 2 Au 6 B3u 6 B2u 0.288 0.318 0.346 0.385 0.405 0.423 0.494 0.516 5 B1g 7 B3u 8 Ag 6 B1g 7 B2u 8 B3u 8 B2u 7 B1g 0.767 0.783 0.887 0.889 0.892 0.893 0.925 0.966 9 Ag 8 B1g 3 B1u 10 Ag 3 B2g 9 B3u 3 B3g 3 Au 1.009 1.045 1.084 1.095 1.158 1.180 1.223 1.247 9 B2u 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u 11 B3u 12 Ag 1.285 1.430 1.492 1.526 1.535 1.601 1.765 1.830 11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g 1.878 1.900 2.033 2.194 2.313 2.321 2.380 2.562 12 B1g 13 Ag 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au 2.611 2.711 2.753 2.816 2.886 2.967 3.079 3.300 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g 3.393 15 B1g Beta MOs, Unrestricted -- Occupied -- -11.246 -11.245 -11.245 -11.244 -1.144 -0.894 -0.807 -0.696 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.694 -0.558 -0.535 -0.455 -0.378 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u -- Virtual -- 0.047 0.083 0.086 0.088 0.095 0.103 0.139 0.141 1 B2g 4 B3u 4 B2u 5 Ag 1 B3g 3 B1g 2 B1u 6 Ag 0.167 0.173 0.173 0.181 0.187 0.219 0.225 0.254 5 B3u 5 B2u 1 Au 7 Ag 2 B2g 4 B1g 2 B3g 6 B3u 0.259 0.293 0.347 0.351 0.376 0.403 0.425 0.429 6 B2u 5 B1g 7 B3u 8 Ag 2 Au 6 B1g 7 B2u 8 B3u 0.506 0.527 0.774 0.819 0.895 0.904 0.945 0.955 8 B2u 7 B1g 9 Ag 8 B1g 10 Ag 9 B3u 3 B1u 3 B2g 0.995 1.027 1.032 1.063 1.103 1.103 1.172 1.190 3 B3g 9 B2u 3 Au 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u 1.238 1.255 1.304 1.444 1.500 1.546 1.582 1.670 11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u 1.825 1.884 1.894 1.913 2.050 2.230 2.342 2.360 4 B2g 4 B3g 12 B1g 13 Ag 14 Ag 13 B2u 13 B3u 5 B2g 2.416 2.605 2.655 2.729 2.794 2.825 2.905 3.000 15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 3.096 3.308 3.402 15 B2u 14 B1g 15 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.243205 0.550599 2 C -0.243205 0.550599 3 C -0.243205 0.550599 4 C -0.243205 0.550599 5 H 0.243205 -0.050599 6 H 0.243205 -0.050599 7 H 0.243205 -0.050599 8 H 0.243205 -0.050599 -------------------------------------------------------- Sum of atomic charges = 0.000000 Sum of spin charges = 2.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) -0.0000 Dipole Moment (Debye) X -0.0000 Y -0.0000 Z -0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -20.8207 XY 0.0000 YY -22.8336 XZ -0.0000 YZ 0.0000 ZZ -28.2679 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 -134.3734 XXXY 0.0000 XXYY -32.7026 XYYY 0.0000 YYYY -117.5540 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -33.7125 XYZZ -0.0000 YYZZ -31.4025 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -38.9819 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\HF\6-31+G*\44(3)\emonino\MonJan2516:57:542021MonJan2516:57:542021\0\\#,HF,6-31+G*,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\HF=-153.617984\\@ Total job time: 654.55s(wall), 650.46s(cpu) Mon Jan 25 16:57:54 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************