You are running Q-Chem version: 5.2.1 QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same! unset QCLOCALSCR ... # # job setting # local host: lcpq-curie.ups-tlse.fr current dir: /mnt/beegfs/emonino/Be input file: be_adc2.inp output file: nprocs : 0 nthreads : 1 # # qchem installation setting # QC: /share/apps/common/q-chem/5.2.1 QCAUX: /share/apps/common/q-chem/5.2.1/qcaux QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s PARALLEL: -DSERIAL QCMPI: seq # # qchem directory setting # qcrun: qchem39554 QCSCRATCH: /mnt/beegfs/tmpdir QCLOCALSCR: QCTMPDIR: /mnt/beegfs/tmpdir QCFILEPREF: /mnt/beegfs/tmpdir/qchem39554 QCSAVEDIR: workdirs: /mnt/beegfs/tmpdir/qchem39554 workdir0: /mnt/beegfs/tmpdir/qchem39554 partmpdirs = # # parallel setting # invalid QCMPI (seq) option QCRSH: ssh QCMPI: seq QCMPIRUN: QCMACHINEFILE: /share/apps/common/q-chem/5.2.1/bin/mpi/machines # # env setting # exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE Running Job 1 of 1 be_adc2.inp qchem be_adc2.inp_39554.0 /mnt/beegfs/tmpdir/qchem39554/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s be_adc2.inp_39554.0 /mnt/beegfs/tmpdir/qchem39554/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon Contributors to earlier versions of Q-Chem not listed above: R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, C. F. Williams, Q. Wu, X. Xu, W. Zhang Please cite Q-Chem as follows: Y. Shao et al., Mol. Phys. 113, 184-215 (2015) DOI: 10.1080/00268976.2014.952696 Q-Chem 5.2.1 for Intel X86 EM64T Linux Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). http://arma.sourceforge.net/ Q-Chem begins on Tue Nov 3 11:21:40 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem39554// 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: 6 NElect 4 Mult 3 Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment SF-ADC(2) $end $molecule 0 3 Be 0 0 0 $end $rem JOBTYPE = sp METHOD = ADC(2) BASIS = 6-31G PURECART = 2222 MEM_TOTAL = 4000 MEM_STATIC = 100 SF_STATES = 10 SPIN_FLIP = TRUE UNRESTRICTED = TRUE RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 Be 0.0000000000 0.0000000000 0.0000000000 ---------------------------------------------------------------- Molecular Point Group D2h NOp = 8 Largest Abelian Subgroup D2h NOp = 8 Nuclear Repulsion Energy = 0.00000000 hartrees There are 3 alpha and 1 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 6-31G There are 3 shells and 9 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 A cutoff of 1.0D-11 yielded 6 shell pairs There are 57 function pairs Smallest overlap matrix eigenvalue = 1.29E-01 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 4.000000 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 -14.5667639970 7.25E-09 2 -14.4885006378 1.29E-02 3 -14.4885006372 1.29E-02 4 -14.4885006356 1.29E-02 5 -14.4885006371 1.29E-02 6 -14.4885006366 1.29E-02 7 -14.4885006346 1.29E-02 8 -14.4885006347 1.29E-02 9 -14.4885006367 1.29E-02 10 -14.4885006395 1.29E-02 11 -14.4885006498 1.29E-02 12 -14.5037310348 5.15E-03 13 -14.5065309846 4.84E-04 14 -14.5065501507 7.24E-05 15 -14.5065505425 3.88E-06 16 -14.5065505427 1.18E-06 17 -14.5065505427 1.43E-06 18 -14.5065505427 1.65E-07 19 -14.5065505427 5.42E-09 Convergence criterion met --------------------------------------- = 2.0000 SCF time: CPU 0.07 s wall 3.45 s SCF energy in the final basis set = -14.50655054 Total energy in the final basis set = -14.50655054 ================================================================================ | | | 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 -- -4.747 -0.389 -0.237 1 Ag 2 Ag 1 B2u -- Virtual -- 0.048 0.048 0.394 0.410 0.435 0.435 1 B1u 1 B3u 2 B2u 3 Ag 2 B1u 2 B3u Beta MOs, Unrestricted -- Occupied -- -4.709 1 Ag -- Virtual -- 0.033 0.127 0.127 0.160 0.479 0.479 0.492 0.512 2 Ag 1 B1u 1 B3u 1 B2u 2 B1u 2 B3u 3 Ag 2 B2u -------------------------------------------------------------------------------- HF Summary -------------------------------------------------------------------------------- Energy: -14.5065505427 a.u. Dip. moment [a.u.]: [ 0.000000, 0.000000, 0.000000] Total dipole [Debye]: 0.000000 [a.u.]: [ 4.380829, 7.988336, 4.380829] Total [a.u.]: 16.749994 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- MP(2) Summary -------------------------------------------------------------------------------- MP energy contribution: -0.0013253714 a.u. Total energy: -14.5078759141 a.u. Dip. moment [a.u.]: [ 0.000000, 0.000000, 0.000000] Total dipole [Debye]: 0.000000 [a.u.]: [ 4.384164, 7.993936, 4.384164] Total [a.u.]: 16.762265 -------------------------------------------------------------------------------- Less singles guess vectors found than requested: 6 (found), 10 (requested). Adjusting number of doubles guess vectors to 4. Starting Davidson for excited states of irrep Ag ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 10 0 4.126e-02 3.296e-01 0.0003 n n n n n n n n Guess. 1 20 7 2.500e-04 2.444e-03 0.0000 y y y n y y y y 2 30 10 1.921e-10 1.921e-09 0.0000 y y y y y y y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.0000 a.u. (converged) State 1: excitation energy = 0.1405 a.u. (converged) State 2: excitation energy = 0.3792 a.u. (converged) State 3: excitation energy = 0.5715 a.u. (converged) State 4: excitation energy = 1.0596 a.u. (converged) State 5: excitation energy = 1.1992 a.u. (converged) State 6: excitation energy = 1.5144 a.u. (converged) State 7: excitation energy = 1.5513 a.u. (converged) State 8: excitation energy = 4.2367 a.u. (converged) State 9: excitation energy = 4.7650 a.u. (converged) ------------------------------------------------------------ Less singles guess vectors found than requested: 2 (found), 10 (requested). Adjusting number of doubles guess vectors to 8. Starting Davidson for excited states of irrep B1g ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 10 0 6.608e-03 4.865e-02 0.0634 n n n n n n n n Guess. 1 20 10 2.273e-12 1.989e-11 0.0630 y y y y y y y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.0630 a.u. (converged) State 1: excitation energy = 0.3882 a.u. (converged) State 2: excitation energy = 0.7148 a.u. (converged) State 3: excitation energy = 1.0961 a.u. (converged) State 4: excitation energy = 1.1640 a.u. (converged) State 5: excitation energy = 1.1719 a.u. (converged) State 6: excitation energy = 1.5175 a.u. (converged) State 7: excitation energy = 1.5545 a.u. (converged) State 8: excitation energy = 5.0654 a.u. (converged) State 9: excitation energy = 5.1056 a.u. (converged) ------------------------------------------------------------ Less singles guess vectors found than requested: 0 (found), 10 (requested). Adjusting number of doubles guess vectors to 10. Starting Davidson for excited states of irrep B2g ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 10 10 3.929e-16 2.497e-15 5.3112 y y y y y y y y Guess. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 5.3112 a.u. (converged) State 1: excitation energy = 5.3112 a.u. (converged) State 2: excitation energy = 5.3513 a.u. (converged) State 3: excitation energy = 5.6636 a.u. (converged) State 4: excitation energy = 5.6636 a.u. (converged) State 5: excitation energy = 5.6983 a.u. (converged) State 6: excitation energy = 5.6983 a.u. (converged) State 7: excitation energy = 5.7038 a.u. (converged) State 8: excitation energy = 5.7038 a.u. (converged) State 9: excitation energy = 9.7092 a.u. (converged) ------------------------------------------------------------ Less singles guess vectors found than requested: 2 (found), 10 (requested). Adjusting number of doubles guess vectors to 8. Starting Davidson for excited states of irrep B3g ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 10 0 6.608e-03 4.865e-02 0.0634 n n n n n n n n Guess. 1 20 10 3.071e-12 2.393e-11 0.0630 y y y y y y y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.0630 a.u. (converged) State 1: excitation energy = 0.3882 a.u. (converged) State 2: excitation energy = 0.7148 a.u. (converged) State 3: excitation energy = 1.0961 a.u. (converged) State 4: excitation energy = 1.1640 a.u. (converged) State 5: excitation energy = 1.1719 a.u. (converged) State 6: excitation energy = 1.5175 a.u. (converged) State 7: excitation energy = 1.5545 a.u. (converged) State 8: excitation energy = 5.0654 a.u. (converged) State 9: excitation energy = 5.1056 a.u. (converged) ------------------------------------------------------------ Less singles guess vectors found than requested: 0 (found), 10 (requested). Adjusting number of doubles guess vectors to 10. Starting Davidson for excited states of irrep Au ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 10 10 2.932e-16 1.296e-15 0.8010 y y y y y y y y Guess. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.8010 a.u. (converged) State 1: excitation energy = 0.8010 a.u. (converged) State 2: excitation energy = 1.1535 a.u. (converged) State 3: excitation energy = 1.1535 a.u. (converged) State 4: excitation energy = 1.1881 a.u. (converged) State 5: excitation energy = 1.1881 a.u. (converged) State 6: excitation energy = 1.5406 a.u. (converged) State 7: excitation energy = 1.5406 a.u. (converged) State 8: excitation energy = 5.1589 a.u. (converged) State 9: excitation energy = 5.1589 a.u. (converged) ------------------------------------------------------------ Less singles guess vectors found than requested: 4 (found), 10 (requested). Adjusting number of doubles guess vectors to 6. Starting Davidson for excited states of irrep B1u ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 10 0 4.520e-02 3.405e-01 0.1958 n n n n n n n n Guess. 1 20 8 7.330e-05 7.043e-04 0.1952 y y y y y y y y 2 25 8 8.030e-06 7.836e-05 0.1952 y y y y y y y y 3 26 8 5.114e-06 5.079e-05 0.1952 y y y y y y y y 4 28 10 1.440e-11 1.376e-10 0.1952 y y y y y y y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.1952 a.u. (converged) State 1: excitation energy = 0.5203 a.u. (converged) State 2: excitation energy = 0.8343 a.u. (converged) State 3: excitation energy = 1.1500 a.u. (converged) State 4: excitation energy = 1.1870 a.u. (converged) State 5: excitation energy = 1.2211 a.u. (converged) State 6: excitation energy = 1.5016 a.u. (converged) State 7: excitation energy = 1.5739 a.u. (converged) State 8: excitation energy = 4.3676 a.u. (converged) State 9: excitation energy = 4.6880 a.u. (converged) ------------------------------------------------------------ Less singles guess vectors found than requested: 6 (found), 10 (requested). Adjusting number of doubles guess vectors to 4. Starting Davidson for excited states of irrep B2u ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 10 1 4.741e-02 3.402e-01 -0.0842 n n n n y n n n Guess. 1 20 1 1.164e-03 9.511e-03 -0.0894 n n n n y n n n 2 24 7 2.842e-05 2.550e-04 -0.0894 y y y y y y y n 3 33 9 1.040e-02 1.040e-01 -0.0894 y y y y y y y y 4 34 9 8.758e-04 8.758e-03 -0.0894 y y y y y y y n 5 35 10 1.835e-09 1.835e-08 -0.0894 y y y y y y y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = -0.0894 a.u. (converged) State 1: excitation energy = 0.2431 a.u. (converged) State 2: excitation energy = 0.3924 a.u. (converged) State 3: excitation energy = 0.5609 a.u. (converged) State 4: excitation energy = 0.8010 a.u. (converged) State 5: excitation energy = 0.8116 a.u. (converged) State 6: excitation energy = 1.0733 a.u. (converged) State 7: excitation energy = 1.1535 a.u. (converged) State 8: excitation energy = 1.1630 a.u. (converged) State 9: excitation energy = 1.1852 a.u. (converged) ------------------------------------------------------------ Less singles guess vectors found than requested: 4 (found), 10 (requested). Adjusting number of doubles guess vectors to 6. Starting Davidson for excited states of irrep B3u ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 10 0 4.520e-02 3.405e-01 0.1958 n n n n n n n n Guess. 1 20 8 7.330e-05 7.043e-04 0.1952 y y y y y y y y 2 25 8 8.030e-06 7.836e-05 0.1952 y y y y y y y y 3 26 8 5.114e-06 5.079e-05 0.1952 y y y y y y y y 4 28 10 8.852e-12 7.431e-11 0.1952 y y y y y y y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.1952 a.u. (converged) State 1: excitation energy = 0.5203 a.u. (converged) State 2: excitation energy = 0.8343 a.u. (converged) State 3: excitation energy = 1.1500 a.u. (converged) State 4: excitation energy = 1.1870 a.u. (converged) State 5: excitation energy = 1.2211 a.u. (converged) State 6: excitation energy = 1.5016 a.u. (converged) State 7: excitation energy = 1.5739 a.u. (converged) State 8: excitation energy = 4.3676 a.u. (converged) State 9: excitation energy = 4.6880 a.u. (converged) ------------------------------------------------------------ -------------------------------------------------------------------------------- Excited State Summary -------------------------------------------------------------------------------- Performing a spin-flip ADC calculation -------------------------------------------------------------------------------- Excited state 1 (B2u) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) Ag R^2 = 1.96250e-13 Total energy: -14.5972553347 a.u. Excitation energy: -2.432138 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 = 0.9882, V2^2 = 0.0118 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (B2u) A 2 (Ag ) B 0.9595 2 (Ag ) A 1 (B2u) B 0.1905 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 2 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B2u R^2 = 2.97816e-15 Total energy: -14.5078448185 a.u. Excitation energy: 0.000846 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 = 0.9996, V2^2 = 0.0004 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 2 (Ag ) B -0.6950 1 (B2u) A 1 (B2u) B -0.6751 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 3 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B3u R^2 = 2.81903e-12 Total energy: -14.4448276920 a.u. Excitation energy: 1.715629 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 = 0.9870, V2^2 = 0.0130 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (B2u) A 1 (B3u) B -0.9695 1 (B2u) A 2 (B3u) B -0.2170 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 4 (B3g) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B1u R^2 = 1.17369e-12 Total energy: -14.4448276904 a.u. Excitation energy: 1.715629 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 = 0.9870, V2^2 = 0.0130 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (B2u) A 1 (B1u) B -0.9695 1 (B2u) A 2 (B1u) B -0.2170 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 5 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B2u R^2 = 6.04769e-15 Total energy: -14.3673758815 a.u. Excitation energy: 3.823200 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 = 0.9969, V2^2 = 0.0031 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (B2u) A 1 (B2u) B 0.7027 2 (Ag ) A 2 (Ag ) B -0.6913 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 6 (B3u) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B1g R^2 = 3.08350e-13 Total energy: -14.3126453395 a.u. Excitation energy: 5.312494 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 = 0.9976, V2^2 = 0.0024 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B3u) B -0.9670 2 (Ag ) A 2 (B3u) B -0.2502 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 7 (B1u) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B3g R^2 = 1.65652e-13 Total energy: -14.3126453380 a.u. Excitation energy: 5.312494 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 = 0.9976, V2^2 = 0.0024 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B1u) B 0.9670 2 (Ag ) A 2 (B1u) B 0.2502 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 8 (B2u) [converged] ---------------------------------------------------------------------------- Term symbol: 3 (-) Ag R^2 = 5.56664e-13 Total energy: -14.2647681114 a.u. Excitation energy: 6.615300 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 = 0.9905, V2^2 = 0.0095 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) B 0.9449 2 (Ag ) A 2 (B2u) B 0.2412 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 9 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 3 (-) B2u R^2 = 2.64999e-15 Total energy: -14.1287200674 a.u. Excitation energy: 10.317355 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 = 0.9970, V2^2 = 0.0030 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (B2u) A 2 (B2u) B 0.9297 2 (Ag ) A 3 (Ag ) B 0.2684 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 10 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B3u R^2 = 3.22241e-12 Total energy: -14.1196842220 a.u. Excitation energy: 10.563233 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 = 0.9883, V2^2 = 0.0117 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (B2u) A 2 (B3u) B -0.9688 1 (B2u) A 1 (B3u) B 0.2230 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 11 (B3g) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B1u R^2 = 1.54745e-11 Total energy: -14.1196842199 a.u. Excitation energy: 10.563233 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 = 0.9883, V2^2 = 0.0117 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (B2u) A 2 (B1u) B -0.9688 1 (B2u) A 1 (B1u) B 0.2230 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 12 (B2u) [converged] ---------------------------------------------------------------------------- Term symbol: 4 (-) Ag R^2 = 1.04053e-12 Total energy: -14.1154419969 a.u. Excitation energy: 10.678670 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 = 0.9875, V2^2 = 0.0125 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (B2u) A 3 (Ag ) B -0.9307 2 (Ag ) A 2 (B2u) B -0.2924 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 13 (B3u) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B1g R^2 = 5.77910e-13 Total energy: -13.9875751915 a.u. Excitation energy: 14.158103 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 = 0.9936, V2^2 = 0.0064 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 2 (B3u) B -0.9648 2 (Ag ) A 1 (B3u) B 0.2503 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 14 (B1u) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B3g R^2 = 7.25363e-13 Total energy: -13.9875751893 a.u. Excitation energy: 14.158103 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 = 0.9936, V2^2 = 0.0064 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 2 (B1u) B -0.9648 2 (Ag ) A 1 (B1u) B 0.2503 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 15 (B2u) [converged] ---------------------------------------------------------------------------- Term symbol: 5 (-) Ag R^2 = 1.81705e-12 Total energy: -13.9470074480 a.u. Excitation energy: 15.262007 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 = 0.9785, V2^2 = 0.0215 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 2 (B2u) B 0.9137 1 (B2u) A 3 (Ag ) B -0.2977 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 16 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 4 (-) B2u R^2 = 1.64555e-14 Total energy: -13.9363506699 a.u. Excitation energy: 15.551993 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 = 0.9847, V2^2 = 0.0153 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 3 (Ag ) B 0.9403 1 (B2u) A 2 (B2u) B -0.2737 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 17 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 3 (-) B3u R^2 = 3.15875e-12 Total energy: -13.7930817018 a.u. Excitation energy: 19.450540 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 = 0.0115, V2^2 = 0.9885 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (Ag ) B 0.4971 1 (B2u) A 1 (B3u) B -0.0923 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 18 (B3g) [converged] ---------------------------------------------------------------------------- Term symbol: 3 (-) B1u R^2 = 1.21547e-12 Total energy: -13.7930816999 a.u. Excitation energy: 19.450540 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 = 0.0115, V2^2 = 0.9885 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (Ag ) B -0.4971 1 (B2u) A 1 (B1u) B 0.0923 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 19 (Au) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B2g R^2 = 5.30028e-18 Total energy: -13.7068570156 a.u. Excitation energy: 21.796833 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 = 0.0000, V2^2 = 1.0000 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 1 (B1u) A 1 (B3u) B 0.5000 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 20 (B2u) [converged] ---------------------------------------------------------------------------- Term symbol: 6 (-) Ag R^2 = 2.47644e-15 Total energy: -13.7068570155 a.u. Excitation energy: 21.796833 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 = 0.0000, V2^2 = 1.0000 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 1 (B3u) A 1 (B3u) B 0.3536 2 (Ag ) A 1 (B2u) A 1 (B1u) A 1 (B1u) B -0.3536 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 21 (Au) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B2g R^2 = 1.37252e-16 Total energy: -13.7068570154 a.u. Excitation energy: 21.796833 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 = 0.0000, V2^2 = 1.0000 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 1 (B3u) A 1 (B1u) B 0.5000 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 22 (B2u) [converged] ---------------------------------------------------------------------------- Term symbol: 7 (-) Ag R^2 = 5.77659e-13 Total energy: -13.6962391053 a.u. Excitation energy: 22.085761 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 = 0.0141, V2^2 = 0.9859 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 1 (B1u) A 1 (B1u) B 0.3510 2 (Ag ) A 1 (B2u) A 1 (B3u) A 1 (B3u) B 0.3510 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 23 (B3u) [converged] ---------------------------------------------------------------------------- Term symbol: 3 (-) B1g R^2 = 3.41164e-14 Total energy: -13.6735541786 a.u. Excitation energy: 22.703049 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 = 0.0007, V2^2 = 0.9993 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 1 (B3u) A 1 (B2u) B -0.4998 2 (Ag ) A 1 (B3u) B -0.0259 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 24 (B1u) [converged] ---------------------------------------------------------------------------- Term symbol: 3 (-) B3g R^2 = 2.53538e-14 Total energy: -13.6735541767 a.u. Excitation energy: 22.703049 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 = 0.0007, V2^2 = 0.9993 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 1 (B1u) A 1 (B2u) B 0.4998 2 (Ag ) A 1 (B1u) B 0.0259 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 25 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 5 (-) B2u R^2 = 5.05477e-15 Total energy: -13.4482277701 a.u. Excitation energy: 28.834492 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 = 0.0126, V2^2 = 0.9874 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (Ag ) B 0.4966 2 (Ag ) A 3 (Ag ) B 0.1043 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 26 (B2u) [converged] ---------------------------------------------------------------------------- Term symbol: 8 (-) Ag R^2 = 2.17689e-12 Total energy: -13.4346089598 a.u. Excitation energy: 29.205079 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 = 0.0056, V2^2 = 0.9944 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (Ag ) B 0.4970 1 (B2u) A 3 (Ag ) B -0.0648 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 27 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 4 (-) B3u R^2 = 1.59207e-12 Total energy: -13.4117328119 a.u. Excitation energy: 29.827571 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 = 0.0016, V2^2 = 0.9984 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 2 (B3u) A 2 (Ag ) B -0.4993 1 (B2u) A 2 (B3u) B 0.0341 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 28 (B3g) [converged] ---------------------------------------------------------------------------- Term symbol: 4 (-) B1u R^2 = 1.57068e-12 Total energy: -13.4117328101 a.u. Excitation energy: 29.827571 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 = 0.0016, V2^2 = 0.9984 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 2 (B1u) A 2 (Ag ) B 0.4993 1 (B2u) A 2 (B1u) B -0.0341 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 29 (B3u) [converged] ---------------------------------------------------------------------------- Term symbol: 4 (-) B1g R^2 = 1.04836e-13 Total energy: -13.3579188412 a.u. Excitation energy: 31.291923 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 = 0.0052, V2^2 = 0.9948 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B3u) B -0.4985 2 (Ag ) A 2 (B3u) B -0.0675 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 30 (B1u) [converged] ---------------------------------------------------------------------------- Term symbol: 4 (-) B3g R^2 = 1.06562e-13 Total energy: -13.3579188391 a.u. Excitation energy: 31.291923 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 = 0.0052, V2^2 = 0.9948 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B1u) B -0.4985 2 (Ag ) A 2 (B1u) B -0.0675 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 31 (Au) [converged] ---------------------------------------------------------------------------- Term symbol: 3 (-) B2g R^2 = 1.04429e-15 Total energy: -13.3543708783 a.u. Excitation energy: 31.388468 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 = 0.0000, V2^2 = 1.0000 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (B1u) B -0.5000 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 32 (B2u) [converged] ---------------------------------------------------------------------------- Term symbol: 9 (-) Ag R^2 = 1.83545e-08 Total energy: -13.3543708781 a.u. Excitation energy: 31.388468 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 = 0.0000, V2^2 = 1.0000 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (B3u) B 0.3536 2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (B1u) B -0.3536 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 33 (Au) [converged] ---------------------------------------------------------------------------- Term symbol: 4 (-) B2g R^2 = 9.65523e-16 Total energy: -13.3543708780 a.u. Excitation energy: 31.388468 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 = 0.0000, V2^2 = 1.0000 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (B3u) B -0.5000 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 34 (B2u) [converged] ---------------------------------------------------------------------------- Term symbol: 10 (-) Ag R^2 = 1.97974e-11 Total energy: -13.3449251680 a.u. Excitation energy: 31.645499 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 = 0.0105, V2^2 = 0.9895 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (B1u) B 0.3417 2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (B3u) B 0.3417 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 35 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 5 (-) B3u R^2 = 5.33578e-13 Total energy: -13.3438310581 a.u. Excitation energy: 31.675271 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 = 0.0006, V2^2 = 0.9994 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B3u) B 0.4460 2 (Ag ) A 1 (B2u) A 1 (B3u) A 3 (Ag ) B -0.2257 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 36 (B3g) [converged] ---------------------------------------------------------------------------- Term symbol: 5 (-) B1u R^2 = 1.08918e-12 Total energy: -13.3438310560 a.u. Excitation energy: 31.675272 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 = 0.0006, V2^2 = 0.9994 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B1u) B -0.4460 2 (Ag ) A 1 (B2u) A 1 (B1u) A 3 (Ag ) B 0.2257 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 37 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 6 (-) B3u R^2 = 1.30055e-12 Total energy: -13.3359388225 a.u. Excitation energy: 31.890030 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 = 0.0083, V2^2 = 0.9917 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 1 (B3u) A 3 (Ag ) B 0.4444 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B3u) B 0.2240 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 38 (B3g) [converged] ---------------------------------------------------------------------------- Term symbol: 6 (-) B1u R^2 = 5.13303e-12 Total energy: -13.3359388206 a.u. Excitation energy: 31.890030 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 = 0.0083, V2^2 = 0.9917 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 1 (B1u) A 3 (Ag ) B -0.4444 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B1u) B -0.2240 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 39 (B2u) [converged] ---------------------------------------------------------------------------- Term symbol: 11 (-) Ag R^2 = 7.31060e-12 Total energy: -13.3226763684 a.u. Excitation energy: 32.250920 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 = 0.0071, V2^2 = 0.9929 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B2u) B -0.4467 2 (Ag ) A 1 (B2u) A 2 (B3u) A 1 (B3u) B 0.1513 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 40 (B3u) [converged] ---------------------------------------------------------------------------- Term symbol: 5 (-) B1g R^2 = 4.95220e-14 Total energy: -13.3208850649 a.u. Excitation energy: 32.299664 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 = 0.0005, V2^2 = 0.9995 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (B2u) B -0.4997 2 (Ag ) A 2 (B3u) B -0.0230 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 41 (B1u) [converged] ---------------------------------------------------------------------------- Term symbol: 5 (-) B3g R^2 = 3.15290e-14 Total energy: -13.3208850630 a.u. Excitation energy: 32.299664 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 = 0.0005, V2^2 = 0.9995 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (B2u) B -0.4997 2 (Ag ) A 2 (B1u) B -0.0230 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 42 (Au) [converged] ---------------------------------------------------------------------------- Term symbol: 5 (-) B2g R^2 = 1.13648e-15 Total energy: -13.3197377347 a.u. Excitation energy: 32.330884 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 = 0.0000, V2^2 = 1.0000 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 2 (B1u) A 1 (B3u) B 0.5000 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 43 (Au) [converged] ---------------------------------------------------------------------------- Term symbol: 6 (-) B2g R^2 = 1.17903e-15 Total energy: -13.3197377344 a.u. Excitation energy: 32.330884 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 = 0.0000, V2^2 = 1.0000 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 2 (B3u) A 1 (B1u) B 0.5000 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 44 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 6 (-) B2u R^2 = 2.97492e-15 Total energy: -13.3086997804 a.u. Excitation energy: 32.631242 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 = 0.0048, V2^2 = 0.9952 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B2u) B 0.4987 1 (B2u) A 2 (B2u) B -0.0549 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 45 (B3u) [converged] ---------------------------------------------------------------------------- Term symbol: 6 (-) B1g R^2 = 2.45405e-14 Total energy: -13.2867861604 a.u. Excitation energy: 33.227542 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 = 0.0001, V2^2 = 0.9999 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 2 (B3u) A 1 (B2u) B -0.5000 2 (Ag ) A 2 (B3u) B -0.0102 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 46 (B1u) [converged] ---------------------------------------------------------------------------- Term symbol: 6 (-) B3g R^2 = 1.35169e-14 Total energy: -13.2867861586 a.u. Excitation energy: 33.227542 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 = 0.0001, V2^2 = 0.9999 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 2 (B1u) A 1 (B2u) B 0.5000 2 (Ag ) A 2 (B1u) B 0.0102 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 47 (B3u) [converged] ---------------------------------------------------------------------------- Term symbol: 7 (-) B1g R^2 = 1.76929e-13 Total energy: -13.0063025884 a.u. Excitation energy: 40.859888 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 = 0.0020, V2^2 = 0.9980 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (B3u) B -0.4995 2 (Ag ) A 2 (B3u) B -0.0325 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 48 (B1u) [converged] ---------------------------------------------------------------------------- Term symbol: 7 (-) B3g R^2 = 2.49328e-14 Total energy: -13.0063025868 a.u. Excitation energy: 40.859888 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 = 0.0020, V2^2 = 0.9980 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (B1u) B -0.4995 2 (Ag ) A 2 (B1u) B -0.0325 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 49 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 7 (-) B2u R^2 = 5.47262e-15 Total energy: -12.9934660345 a.u. Excitation energy: 41.209189 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 = 0.0019, V2^2 = 0.9981 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 2 (B2u) A 3 (Ag ) B 0.4987 2 (Ag ) A 2 (Ag ) B 0.0354 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 50 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 7 (-) B3u R^2 = 2.75854e-12 Total energy: -12.9903815865 a.u. Excitation energy: 41.293121 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 = 0.0015, V2^2 = 0.9985 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B3u) B 0.4992 1 (B2u) A 1 (B3u) B -0.0281 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 51 (B3g) [converged] ---------------------------------------------------------------------------- Term symbol: 7 (-) B1u R^2 = 1.77357e-12 Total energy: -12.9903815849 a.u. Excitation energy: 41.293121 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 = 0.0015, V2^2 = 0.9985 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B1u) B -0.4992 1 (B2u) A 1 (B1u) B 0.0281 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 52 (Au) [converged] ---------------------------------------------------------------------------- Term symbol: 7 (-) B2g R^2 = 1.29637e-15 Total energy: -12.9672515973 a.u. Excitation energy: 41.922520 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 = 0.0000, V2^2 = 1.0000 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 2 (B3u) A 2 (B1u) B -0.5000 2 (Ag ) A 1 (B2u) A 2 (B1u) A 2 (B3u) B 0.0000 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 53 (Au) [converged] ---------------------------------------------------------------------------- Term symbol: 8 (-) B2g R^2 = 1.06089e-15 Total energy: -12.9672515970 a.u. Excitation energy: 41.922520 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 = 0.0000, V2^2 = 1.0000 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 2 (B1u) A 2 (B3u) B 0.5000 2 (Ag ) A 1 (B2u) A 2 (B3u) A 2 (B1u) B 0.0000 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 54 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 8 (-) B2u R^2 = 4.06130e-15 Total energy: -12.9566213139 a.u. Excitation energy: 42.211784 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 = 0.0022, V2^2 = 0.9978 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B2u) B 0.4987 1 (B2u) A 2 (B2u) B -0.0312 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 55 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 8 (-) B3u R^2 = 1.75967e-12 Total energy: -12.9533929374 a.u. Excitation energy: 42.299633 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 = 0.0010, V2^2 = 0.9990 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 2 (B3u) A 3 (Ag ) B 0.4994 1 (B2u) A 2 (B3u) B -0.0295 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 56 (B3g) [converged] ---------------------------------------------------------------------------- Term symbol: 8 (-) B1u R^2 = 2.22786e-12 Total energy: -12.9533929356 a.u. Excitation energy: 42.299633 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 = 0.0010, V2^2 = 0.9990 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 2 (B1u) A 3 (Ag ) B -0.4994 1 (B2u) A 2 (B1u) B 0.0295 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 57 (B3u) [converged] ---------------------------------------------------------------------------- Term symbol: 8 (-) B1g R^2 = 4.74241e-14 Total energy: -12.9339742770 a.u. Excitation energy: 42.828042 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 = 0.0001, V2^2 = 0.9999 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 2 (B3u) A 2 (B2u) B -0.5000 2 (Ag ) A 2 (B3u) B -0.0097 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 58 (B1u) [converged] ---------------------------------------------------------------------------- Term symbol: 8 (-) B3g R^2 = 2.25771e-14 Total energy: -12.9339742752 a.u. Excitation energy: 42.828042 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 = 0.0001, V2^2 = 0.9999 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 2 (B1u) A 2 (B2u) B 0.5000 2 (Ag ) A 2 (B1u) B 0.0097 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 59 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 9 (-) B2u R^2 = 2.83381e-11 Total energy: -10.2712100851 a.u. Excitation energy: 115.285540 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 = 0.9771, V2^2 = 0.0229 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (Ag ) A 2 (Ag ) B -0.9303 1 (Ag ) A 3 (Ag ) B -0.3341 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 60 (B3u) [converged] ---------------------------------------------------------------------------- Term symbol: 9 (-) B1g R^2 = 4.80906e-11 Total energy: -10.1402484901 a.u. Excitation energy: 118.849187 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 = 0.9769, V2^2 = 0.0231 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (Ag ) A 1 (B3u) B -0.8161 1 (Ag ) A 2 (B3u) B -0.5575 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 61 (B1u) [converged] ---------------------------------------------------------------------------- Term symbol: 9 (-) B3g R^2 = 4.23845e-11 Total energy: -10.1402484892 a.u. Excitation energy: 118.849187 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 = 0.9769, V2^2 = 0.0231 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (Ag ) A 1 (B1u) B 0.8161 1 (Ag ) A 2 (B1u) B 0.5575 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 62 (B3u) [converged] ---------------------------------------------------------------------------- Term symbol: 10 (-) B1g R^2 = 7.43126e-11 Total energy: -9.8198277506 a.u. Excitation energy: 127.568278 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 = 0.9498, V2^2 = 0.0502 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (Ag ) A 2 (B3u) B 0.8151 1 (Ag ) A 1 (B3u) B -0.5342 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 63 (B1u) [converged] ---------------------------------------------------------------------------- Term symbol: 10 (-) B3g R^2 = 1.37632e-10 Total energy: -9.8198277478 a.u. Excitation energy: 127.568278 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 = 0.9498, V2^2 = 0.0502 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (Ag ) A 2 (B1u) B -0.8151 1 (Ag ) A 1 (B1u) B 0.5342 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 64 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 10 (-) B2u R^2 = 1.92062e-09 Total energy: -9.7429128373 a.u. Excitation energy: 129.661240 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 = 0.9401, V2^2 = 0.0599 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (Ag ) A 3 (Ag ) B -0.9191 1 (Ag ) A 2 (Ag ) B 0.3088 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 65 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 9 (-) B3u R^2 = 1.98917e-11 Total energy: -9.4424310273 a.u. Excitation energy: 137.837765 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 = 0.0000, V2^2 = 1.0000 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (Ag ) B 0.5000 1 (B2u) A 2 (B3u) B -0.0014 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 66 (B3g) [converged] ---------------------------------------------------------------------------- Term symbol: 9 (-) B1u R^2 = 2.39323e-11 Total energy: -9.4424310254 a.u. Excitation energy: 137.837765 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 = 0.0000, V2^2 = 1.0000 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (Ag ) B 0.5000 1 (B2u) A 2 (B1u) B -0.0014 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 67 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 10 (-) B3u R^2 = 8.79043e-12 Total energy: -9.4022705035 a.u. Excitation energy: 138.930589 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 = 0.0000, V2^2 = 1.0000 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (B2u) A 1 (Ag ) B 2 (Ag ) B 1 (B3u) B 0.5000 1 (B2u) A 2 (B3u) B -0.0016 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 68 (B3g) [converged] ---------------------------------------------------------------------------- Term symbol: 10 (-) B1u R^2 = 9.47656e-12 Total energy: -9.4022705014 a.u. Excitation energy: 138.930589 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 = 0.0000, V2^2 = 1.0000 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (B2u) A 1 (Ag ) B 2 (Ag ) B 1 (B1u) B 0.5000 1 (B2u) A 2 (B1u) B -0.0016 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 69 (Au) [converged] ---------------------------------------------------------------------------- Term symbol: 9 (-) B2g R^2 = 1.03064e-15 Total energy: -9.3490023018 a.u. Excitation energy: 140.380090 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 = 0.0000, V2^2 = 1.0000 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (Ag ) A 1 (B2u) A 1 (B1u) A 1 (B3u) B 0.5000 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 70 (Au) [converged] ---------------------------------------------------------------------------- Term symbol: 10 (-) B2g R^2 = 8.06973e-17 Total energy: -9.3490023016 a.u. Excitation energy: 140.380090 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 = 0.0000, V2^2 = 1.0000 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (Ag ) A 1 (B2u) A 1 (B3u) A 1 (B1u) B -0.5000 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 71 (B2g) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) Au R^2 = 7.14175e-16 Total energy: -9.1967230732 a.u. Excitation energy: 144.523819 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 = 0.0000, V2^2 = 1.0000 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (Ag ) A 2 (Ag ) A 1 (B1u) A 1 (B3u) B 0.5000 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 72 (B2g) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) Au R^2 = 8.06973e-17 Total energy: -9.1967230730 a.u. Excitation energy: 144.523819 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 = 0.0000, V2^2 = 1.0000 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (Ag ) A 2 (Ag ) A 1 (B3u) A 1 (B1u) B -0.5000 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 73 (B2g) [converged] ---------------------------------------------------------------------------- Term symbol: 3 (-) Au R^2 = 9.51666e-16 Total energy: -9.1565591816 a.u. Excitation energy: 145.616734 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 = 0.0000, V2^2 = 1.0000 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (Ag ) B 1 (B1u) B 1 (B3u) B -0.5000 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 74 (B2g) [converged] ---------------------------------------------------------------------------- Term symbol: 4 (-) Au R^2 = 8.06973e-17 Total energy: -8.8442369359 a.u. Excitation energy: 154.115455 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 = 0.0000, V2^2 = 1.0000 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (Ag ) A 2 (Ag ) A 1 (B3u) A 2 (B1u) B 0.5000 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 75 (B2g) [converged] ---------------------------------------------------------------------------- Term symbol: 5 (-) Au R^2 = 9.51040e-16 Total energy: -8.8442369356 a.u. Excitation energy: 154.115455 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 = 0.0000, V2^2 = 1.0000 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (Ag ) A 2 (Ag ) A 1 (B1u) A 2 (B3u) B -0.5000 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 76 (B2g) [converged] ---------------------------------------------------------------------------- Term symbol: 6 (-) Au R^2 = 3.40024e-16 Total energy: -8.8096037922 a.u. Excitation energy: 155.057870 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 = 0.0000, V2^2 = 1.0000 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (Ag ) A 2 (Ag ) A 2 (B1u) A 1 (B3u) B 0.5000 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 77 (B2g) [converged] ---------------------------------------------------------------------------- Term symbol: 7 (-) Au R^2 = 6.33200e-16 Total energy: -8.8096037919 a.u. Excitation energy: 155.057870 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 = 0.0000, V2^2 = 1.0000 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (Ag ) A 2 (Ag ) A 2 (B3u) A 1 (B1u) B -0.5000 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 78 (B2g) [converged] ---------------------------------------------------------------------------- Term symbol: 8 (-) Au R^2 = 2.49722e-15 Total energy: -8.8040730445 a.u. Excitation energy: 155.208370 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 = 0.0000, V2^2 = 1.0000 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (Ag ) B 2 (B1u) B 1 (B3u) B -0.5000 2 (Ag ) A 1 (Ag ) B 1 (B1u) B 2 (B3u) B -0.0000 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 79 (B2g) [converged] ---------------------------------------------------------------------------- Term symbol: 9 (-) Au R^2 = 2.49723e-15 Total energy: -8.8040730439 a.u. Excitation energy: 155.208370 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 = 0.0000, V2^2 = 1.0000 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (Ag ) B 1 (B1u) B 2 (B3u) B -0.5000 2 (Ag ) A 1 (Ag ) B 2 (B1u) B 1 (B3u) B 0.0000 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 80 (B2g) [converged] ---------------------------------------------------------------------------- Term symbol: 10 (-) Au R^2 = 3.41771e-16 Total energy: -4.7987044678 a.u. Excitation energy: 264.199992 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 = 0.0000, V2^2 = 1.0000 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (Ag ) A 1 (Ag ) B 1 (B1u) B 1 (B3u) B 0.5000 ----------------------------------------------------------- ---------------------------------------------------------------------------- -------------------------------------------------------------------------------- Time of ADC calculation: CPU 6.42 s wall 6.79 s ================================================================================ -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -4.7471 -0.3893 -0.2370 -- Virtual -- 0.0480 0.0480 0.3937 0.4099 0.4351 0.4351 Beta MOs -- Occupied -- -4.7086 -- Virtual -- 0.0333 0.1267 0.1267 0.1596 0.4792 0.4792 0.4919 0.5124 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 Be 0.000000 2.000000 -------------------------------------------------------- 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 -5.8924 XY 0.0000 YY -10.7446 XZ 0.0000 YZ 0.0000 ZZ -5.8924 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 -11.4774 XXXY 0.0000 XXYY -6.8979 XYYY 0.0000 YYYY -29.9098 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -3.8258 XYZZ 0.0000 YYZZ -6.8979 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -11.4774 ----------------------------------------------------------------- STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM Translational Enthalpy: 0.889 kcal/mol Rotational Enthalpy: 0.000 kcal/mol Vibrational Enthalpy: 0.000 kcal/mol gas constant (RT): 0.592 kcal/mol Translational Entropy: 32.544 cal/mol.K Rotational Entropy: 0.000 cal/mol.K Vibrational Entropy: 0.000 cal/mol.K Total Enthalpy: 1.481 kcal/mol Total Entropy: 32.544 cal/mol.K ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\6-31G\e1(3)\emonino\TueNov311:21:542020TueNov311:21:542020\0\\#,HF,6-31G,\\0,3\Be\\HF=-14.5065505\\@ Total job time: 14.36s(wall), 10.10s(cpu) Tue Nov 3 11:21:54 2020 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* remove work dirs /mnt/beegfs/tmpdir/qchem39554.0 -- /mnt/beegfs/tmpdir/qchem39554.-1 rm -rf /mnt/beegfs/tmpdir/qchem39554