Running Job 1 of 1 cbutadiene_rect_sf_adc2_x.inp qchem cbutadiene_rect_sf_adc2_x.inp_47694.0 /mnt/beegfs/tmpdir/qchem47694/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_adc2_x.inp_47694.0 /mnt/beegfs/tmpdir/qchem47694/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon Contributors to earlier versions of Q-Chem not listed above: R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, C. F. Williams, Q. Wu, X. Xu, W. Zhang Please cite Q-Chem as follows: Y. Shao et al., Mol. Phys. 113, 184-215 (2015) DOI: 10.1080/00268976.2014.952696 Q-Chem 5.2.1 for Intel X86 EM64T Linux Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). http://arma.sourceforge.net/ Q-Chem begins on Tue Dec 22 08:35:45 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem47694// Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: MEM_TOTAL 5000 NAlpha2: 30 NElect 28 Mult 3 Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment SF-ADC2-x $end $molecule 0 3 C C 1 ccs C 2 ccd 1 ccc C 3 ccs 2 ccc 1 dihh H 1 hc 2 hccs 3 dihc H 2 hc 3 hccd 4 dihc H 3 hc 4 hccs 1 dihc H 4 hc 1 hccd 2 dihc ccs 1.566000 ccd 1.343000 hc 1.074000 ccc 90.000 hccs 134.910 hccd 135.090 dihh 0.000 dihc 180.000 $end $rem JOBTYPE = sp METHOD = ADC(2)-X BASIS = CC-PVTZ PURECART = 2222 MEM_TOTAL = 4000 MEM_STATIC = 100 EE_TRIPLETS = 3 EE_SINGLETS = 3 N_FROZEN_CORE = 0 SF_STATES = 2 SPIN_FLIP = TRUE UNRESTRICTED = TRUE RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 0.7830000000 0.6715000000 -0.0000000000 2 C -0.7830000000 0.6715000000 0.0000000000 3 C -0.7830000000 -0.6715000000 0.0000000000 4 C 0.7830000000 -0.6715000000 -0.0000000000 5 H 1.5412388325 1.4321246597 -0.0000000000 6 H -1.5412388325 1.4321246597 0.0000000000 7 H -1.5412388325 -1.4321246597 0.0000000000 8 H 1.5412388325 -1.4321246597 -0.0000000000 ---------------------------------------------------------------- Molecular Point Group D2h NOp = 8 Largest Abelian Subgroup D2h NOp = 8 Nuclear Repulsion Energy = 98.88215601 hartrees There are 15 alpha and 13 beta electrons Q-Chem warning in module forms1/BasisType.C, line 1983: You are not using the predefined 5D/6D in this basis set. Requested basis set is cc-pVTZ There are 64 shells and 200 basis functions Total memory of 4000 MB is distributed as follows: MEM_STATIC is set to 100 MB QALLOC/CCMAN JOB total memory use is 3900 MB Warning: actual memory use might exceed 4000 MB Total QAlloc Memory Limit 4000 MB Mega-Array Size 98 MB MEM_STATIC part 100 MB Distance Matrix (Angstroms) C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) C ( 2) 1.566000 C ( 3) 2.063009 1.343000 C ( 4) 1.343000 2.063009 1.566000 H ( 5) 1.074000 2.445534 3.134856 2.236104 H ( 6) 2.445534 1.074000 2.236104 3.134856 3.082478 H ( 7) 3.134856 2.236104 1.074000 2.445534 4.207801 2.864249 H ( 8) 2.236104 3.134856 2.445534 1.074000 2.864249 4.207801 H ( 7) H ( 8) 3.082478 A cutoff of 1.0D-11 yielded 2048 shell pairs There are 20278 function pairs Smallest overlap matrix eigenvalue = 3.76E-05 Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000145 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 10.376820 electrons An unrestricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -32.3473765355 4.70E-02 2 -96.5468690892 1.97E-01 3 -98.9259392322 1.94E-01 4 -98.8704852287 1.94E-01 5 -98.7924773034 1.94E-01 6 -136.8896365817 4.16E-02 7 -145.6617268318 3.90E-02 8 -153.1245853138 8.85E-03 9 -153.6421363421 1.73E-03 10 -153.6662068476 2.25E-04 11 -153.6668970928 7.89E-05 12 -153.6669864601 1.09E-05 13 -153.6669913963 2.32E-06 14 -153.6669918807 7.37E-07 15 -153.6669919480 2.01E-07 16 -153.6669919593 2.92E-08 17 -153.6669919610 1.33E-08 18 -153.6669919621 4.69E-09 Convergence criterion met --------------------------------------- = 2.0179 SCF time: CPU 20.34 s wall 22.16 s SCF energy in the final basis set = -153.66699196 Total energy in the final basis set = -153.66699196 ================================================================================ | | | 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 -- -11.251 -11.250 -11.249 -11.249 -1.185 -0.947 -0.852 -0.718 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g -0.705 -0.564 -0.563 -0.548 -0.461 -0.342 -0.240 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g -- Virtual -- 0.161 0.166 0.168 0.177 0.179 0.262 0.297 0.316 5 Ag 1 Au 4 B3u 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u 0.364 0.381 0.413 0.439 0.444 0.476 0.483 0.493 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 2 B3g 5 B1g 6 B2u 0.514 0.560 0.563 0.582 0.603 0.606 0.611 0.699 8 Ag 2 Au 7 B3u 9 Ag 6 B1g 8 B3u 7 B2u 3 B1u 0.705 0.713 0.782 0.819 0.873 0.879 0.897 0.935 8 B2u 7 B1g 4 B1u 9 B3u 9 B2u 3 B3g 3 B2g 8 B1g 1.043 1.061 1.074 1.099 1.123 1.164 1.166 1.178 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u 1.200 1.219 1.256 1.303 1.308 1.347 1.382 1.405 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u 1.448 1.504 1.504 1.506 1.520 1.522 1.529 1.610 4 Au 5 B2g 14 Ag 11 B1g 5 B3g 13 B3u 13 B2u 12 B1g 1.651 1.746 1.817 1.819 1.851 1.851 1.945 2.034 5 Au 13 B1g 15 Ag 14 B3u 6 B1u 14 B1g 14 B2u 6 B2g 2.079 2.119 2.232 2.368 2.402 2.589 2.620 2.622 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u 15 B1g 7 B1u 2.628 2.667 2.682 2.735 2.780 2.810 2.812 2.872 18 Ag 8 B1u 6 Au 16 B2u 19 Ag 17 B3u 9 B1u 17 B2u 2.915 2.946 3.010 3.021 3.025 3.026 3.200 3.205 7 B2g 7 B3g 18 B2u 18 B3u 20 Ag 16 B1g 19 B2u 21 Ag 3.213 3.241 3.259 3.278 3.283 3.294 3.325 3.357 17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u 3.381 3.395 3.441 3.457 3.471 3.471 3.494 3.496 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au 10 B2g 10 B3g 3.566 3.604 3.611 3.642 3.697 3.722 3.777 3.791 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 9 Au 11 B2g 3.795 3.814 3.835 3.875 3.885 3.902 3.906 3.922 24 Ag 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au 3.939 4.010 4.066 4.094 4.138 4.142 4.178 4.224 23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u 4.229 4.276 4.282 4.288 4.295 4.324 4.332 4.490 12 B3g 11 Au 26 Ag 25 B2u 23 B1g 13 B3g 13 B2g 14 B2g 4.500 4.507 4.627 4.654 4.685 4.755 4.770 4.776 27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag 27 B3u 25 B1g 4.887 5.020 5.024 5.026 5.131 5.163 5.178 5.194 14 B3g 29 Ag 13 Au 15 B1u 27 B2u 28 B2u 28 B3u 30 Ag 5.237 5.253 5.318 5.380 5.399 5.426 5.454 5.537 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au 15 B3g 28 B1g 5.561 5.639 6.034 6.051 6.071 6.096 6.419 6.554 29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u 31 B3u 33 Ag 6.674 6.682 7.146 7.340 8.004 8.062 8.152 8.591 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u 8.723 8.795 8.872 9.881 10.056 11.937 15.256 20.282 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u 30.661 35 B1g Beta MOs, Unrestricted -- Occupied -- -11.240 -11.239 -11.238 -11.238 -1.137 -0.889 -0.803 -0.693 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.691 -0.554 -0.532 -0.449 -0.379 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u -- Virtual -- 0.061 0.130 0.164 0.173 0.182 0.184 0.273 0.298 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 1 Au 0.310 0.322 0.368 0.413 0.420 0.466 0.497 0.506 6 Ag 5 B2u 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g 0.512 0.518 0.540 0.576 0.592 0.614 0.617 0.626 8 Ag 6 B2u 2 B3g 7 B3u 9 Ag 8 B3u 6 B1g 7 B2u 0.634 0.718 0.724 0.741 0.824 0.840 0.881 0.907 2 Au 8 B2u 7 B1g 3 B1u 9 B3u 4 B1u 9 B2u 3 B3g 0.925 0.951 1.063 1.071 1.090 1.106 1.132 1.179 3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au 1.186 1.199 1.217 1.253 1.262 1.312 1.329 1.352 10 B3u 4 B2g 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 1.385 1.420 1.473 1.512 1.515 1.528 1.530 1.536 10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 5 B2g 13 B2u 1.544 1.625 1.682 1.752 1.824 1.830 1.857 1.893 5 B3g 12 B1g 5 Au 13 B1g 15 Ag 14 B3u 14 B1g 6 B1u 1.961 2.077 2.086 2.162 2.254 2.372 2.411 2.601 14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u 2.629 2.639 2.648 2.697 2.719 2.752 2.793 2.827 15 B1g 18 Ag 7 B1u 8 B1u 6 Au 16 B2u 19 Ag 17 B3u 2.835 2.878 2.944 2.969 3.027 3.030 3.031 3.039 9 B1u 17 B2u 7 B2g 7 B3g 18 B2u 20 Ag 18 B3u 16 B1g 3.210 3.221 3.236 3.259 3.282 3.298 3.301 3.308 19 B2u 17 B1g 21 Ag 19 B3u 8 B3g 8 B2g 22 Ag 10 B1u 3.352 3.381 3.407 3.411 3.448 3.477 3.485 3.499 9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au 3.509 3.514 3.570 3.614 3.632 3.652 3.703 3.727 10 B2g 10 B3g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 3.782 3.799 3.811 3.818 3.860 3.881 3.896 3.917 9 Au 24 Ag 11 B2g 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g 3.923 3.936 3.945 4.012 4.077 4.111 4.140 4.144 11 B3g 10 Au 23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 4.180 4.228 4.241 4.282 4.290 4.298 4.298 4.332 14 B1u 25 B3u 12 B3g 26 Ag 11 Au 23 B1g 25 B2u 13 B3g 4.339 4.503 4.507 4.521 4.630 4.655 4.685 4.759 13 B2g 14 B2g 27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag 4.777 4.777 4.907 5.025 5.036 5.043 5.134 5.170 27 B3u 25 B1g 14 B3g 29 Ag 15 B1u 13 Au 27 B2u 28 B2u 5.178 5.199 5.253 5.257 5.320 5.382 5.409 5.438 28 B3u 30 Ag 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au 5.462 5.545 5.565 5.641 6.037 6.061 6.074 6.099 15 B3g 28 B1g 29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u 6.426 6.558 6.677 6.688 7.150 7.343 8.009 8.071 31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 8.156 8.600 8.727 8.804 8.881 9.885 10.059 11.942 31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 15.262 20.287 30.665 35 B3u 35 B2u 35 B1g -------------------------------------------------------------------------------- HF Summary -------------------------------------------------------------------------------- Energy: -153.6669919621 a.u. Dip. moment [a.u.]: [ 0.000000, 0.000000, 0.000000] Total dipole [Debye]: 0.000000 [a.u.]: [ 101.764576, 84.616264, 20.473372] Total [a.u.]: 206.854213 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- MP(2) Summary -------------------------------------------------------------------------------- MP energy contribution: -0.6900445990 a.u. Total energy: -154.3570365611 a.u. Dip. moment [a.u.]: [ 0.000000, 0.000000, 0.000000] Total dipole [Debye]: 0.000000 [a.u.]: [ 101.746554, 84.448512, 20.116544] Total [a.u.]: 206.311610 -------------------------------------------------------------------------------- Starting Davidson for excited states of irrep Ag ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 4.009e-01 5.920e-01 0.1302 n n Guess. 1 4 0 1.022e-01 1.516e-01 -0.0039 n n 2 6 0 3.446e-02 5.114e-02 -0.0165 n n 3 8 0 1.110e-02 1.699e-02 -0.0180 n n 4 10 0 2.950e-03 4.558e-03 -0.0182 n n 5 4 0 1.070e-03 1.825e-03 -0.0182 n n Subspace collapsed. 6 6 0 4.604e-04 8.152e-04 -0.0182 n n 7 8 0 1.445e-04 2.375e-04 -0.0182 n n 8 10 0 5.006e-05 7.570e-05 -0.0182 n n 9 4 0 2.093e-05 3.111e-05 -0.0182 n n Subspace collapsed. 10 6 0 9.856e-06 1.483e-05 -0.0182 n n 11 8 0 3.508e-06 5.145e-06 -0.0182 n n 12 10 0 1.271e-06 2.067e-06 -0.0182 n n 13 4 2 4.850e-07 7.400e-07 -0.0182 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = -0.0182 a.u. (converged) State 1: excitation energy = 0.0391 a.u. (converged) ------------------------------------------------------------ Starting Davidson for excited states of irrep B1g ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 4.134e-01 5.948e-01 0.0823 n n Guess. 1 4 0 1.288e-01 2.021e-01 -0.0614 n n 2 6 0 4.804e-02 7.926e-02 -0.0743 n n 3 8 0 1.826e-02 3.223e-02 -0.0760 n n 4 10 0 4.968e-03 8.959e-03 -0.0761 n n 5 4 0 1.797e-03 3.253e-03 -0.0761 n n Subspace collapsed. 6 6 0 1.125e-03 2.131e-03 -0.0761 n n 7 8 0 7.097e-04 1.403e-03 -0.0761 n n 8 10 0 2.407e-04 4.767e-04 -0.0761 n n 9 4 0 9.447e-05 1.872e-04 -0.0761 n n Subspace collapsed. 10 6 0 7.711e-05 1.537e-04 -0.0761 n n 11 8 0 2.925e-05 5.839e-05 -0.0761 n n 12 10 0 1.401e-05 2.800e-05 -0.0761 n n 13 4 1 5.755e-06 1.150e-05 -0.0761 y n Subspace collapsed. 14 6 1 3.509e-06 7.014e-06 -0.0761 y n 15 8 1 2.046e-06 4.092e-06 -0.0761 y n 16 10 1 9.401e-07 1.880e-06 -0.0761 y n 17 4 2 3.546e-07 7.092e-07 -0.0761 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = -0.0761 a.u. (converged) State 1: excitation energy = 0.0633 a.u. (converged) ------------------------------------------------------------ Starting Davidson for excited states of irrep B2g ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 3.796e-01 6.314e-01 0.3401 n n Guess. 1 4 0 1.486e-01 2.403e-01 0.2252 n n 2 6 0 5.560e-02 8.674e-02 0.1966 n n 3 8 0 3.017e-02 4.380e-02 0.1914 n n 4 10 0 1.692e-02 2.444e-02 0.1899 n n 5 4 0 9.928e-03 1.413e-02 0.1896 n n Subspace collapsed. 6 6 0 1.131e-02 1.669e-02 0.1892 n n 7 8 0 6.453e-03 9.691e-03 0.1890 n n 8 10 0 2.726e-03 4.243e-03 0.1889 n n 9 4 0 1.546e-03 2.213e-03 0.1889 n n Subspace collapsed. 10 6 0 1.374e-03 2.085e-03 0.1889 n n 11 8 0 6.670e-04 9.905e-04 0.1889 n n 12 10 0 5.558e-04 8.752e-04 0.1889 n n 13 4 0 3.175e-04 5.117e-04 0.1889 n n Subspace collapsed. 14 6 0 3.990e-04 6.710e-04 0.1889 n n 15 8 0 2.322e-04 4.147e-04 0.1889 n n 16 10 0 1.686e-04 3.075e-04 0.1889 n n 17 4 0 1.050e-04 1.891e-04 0.1889 n n Subspace collapsed. 18 6 0 9.771e-05 1.756e-04 0.1889 n n 19 8 0 4.334e-05 7.872e-05 0.1889 n n 20 10 0 4.697e-05 8.736e-05 0.1889 n n 21 4 0 2.525e-05 4.752e-05 0.1889 n n Subspace collapsed. 22 6 0 3.586e-05 6.878e-05 0.1889 n n 23 8 0 2.115e-05 4.114e-05 0.1889 n n 24 10 0 1.643e-05 3.213e-05 0.1889 n n 25 4 0 1.051e-05 2.051e-05 0.1889 n n Subspace collapsed. 26 6 0 9.910e-06 1.935e-05 0.1889 n n 27 8 0 4.276e-06 8.378e-06 0.1889 n n 28 10 0 5.238e-06 1.032e-05 0.1889 n n 29 4 1 2.574e-06 5.083e-06 0.1889 y n Subspace collapsed. 30 6 0 3.870e-06 7.673e-06 0.1889 n n 31 8 1 2.303e-06 4.580e-06 0.1889 y n 32 10 1 1.850e-06 3.684e-06 0.1889 y n 33 4 1 1.204e-06 2.396e-06 0.1889 y n Subspace collapsed. 34 6 1 1.113e-06 2.215e-06 0.1889 y n 35 8 2 4.710e-07 9.383e-07 0.1889 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.1889 a.u. (converged) State 1: excitation energy = 0.2033 a.u. (converged) ------------------------------------------------------------ Starting Davidson for excited states of irrep B3g ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 3.126e-01 4.511e-01 0.3084 n n Guess. 1 4 0 9.954e-02 1.420e-01 0.1934 n n 2 6 0 3.906e-02 5.975e-02 0.1805 n n 3 8 0 1.944e-02 3.209e-02 0.1784 n n 4 10 0 3.227e-02 6.385e-02 0.1781 n n 5 4 0 1.611e-02 3.190e-02 0.1780 n n Subspace collapsed. 6 6 0 6.213e-02 1.242e-01 0.1780 n n 7 8 0 2.333e-02 4.662e-02 0.1779 n n 8 10 0 9.793e-03 1.957e-02 0.1779 n n 9 4 0 5.911e-03 1.181e-02 0.1779 n n Subspace collapsed. 10 6 0 4.142e-03 8.279e-03 0.1779 n n 11 8 0 1.794e-03 3.587e-03 0.1779 n n 12 10 0 9.428e-04 1.884e-03 0.1779 n n 13 4 0 5.890e-04 1.177e-03 0.1779 n n Subspace collapsed. 14 6 0 4.195e-04 8.385e-04 0.1779 n n 15 8 0 2.914e-04 5.826e-04 0.1779 n n 16 10 0 2.144e-04 4.288e-04 0.1779 n n 17 4 0 1.175e-04 2.348e-04 0.1779 n n Subspace collapsed. 18 6 0 7.617e-05 1.523e-04 0.1779 n n 19 8 0 5.018e-05 1.003e-04 0.1779 n n 20 10 0 4.174e-05 8.345e-05 0.1779 n n 21 4 1 2.437e-05 4.873e-05 0.1779 y n Subspace collapsed. 22 6 1 1.936e-05 3.872e-05 0.1779 y n 23 8 1 1.325e-05 2.649e-05 0.1779 y n 24 10 1 1.041e-05 2.082e-05 0.1779 y n 25 4 1 6.028e-06 1.205e-05 0.1779 y n Subspace collapsed. 26 6 1 4.168e-06 8.335e-06 0.1779 y n 27 8 1 2.602e-06 5.203e-06 0.1779 y n 28 10 1 2.229e-06 4.458e-06 0.1779 y n 29 4 1 1.312e-06 2.624e-06 0.1779 y n Subspace collapsed. 30 6 1 1.104e-06 2.209e-06 0.1779 y n 31 8 1 7.250e-07 1.450e-06 0.1779 y n 32 10 1 5.837e-07 1.167e-06 0.1779 y n 33 4 2 3.299e-07 6.597e-07 0.1779 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.1779 a.u. (converged) State 1: excitation energy = 0.1997 a.u. (converged) ------------------------------------------------------------ Starting Davidson for excited states of irrep Au ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 3.840e-01 6.169e-01 0.3165 n n Guess. 1 4 0 1.566e-01 2.244e-01 0.1616 n n 2 6 0 5.625e-02 8.140e-02 0.1350 n n 3 8 0 3.809e-02 6.576e-02 0.1302 n n 4 10 0 2.589e-02 4.709e-02 0.1289 n n 5 4 0 1.347e-02 2.459e-02 0.1286 n n Subspace collapsed. 6 6 0 1.262e-02 2.225e-02 0.1283 n n 7 8 0 7.690e-03 1.436e-02 0.1282 n n 8 10 0 4.309e-03 8.293e-03 0.1282 n n 9 4 0 1.829e-03 3.423e-03 0.1282 n n Subspace collapsed. 10 6 0 1.145e-03 1.929e-03 0.1282 n n 11 8 0 7.029e-04 1.306e-03 0.1282 n n 12 10 0 5.105e-04 9.668e-04 0.1282 n n 13 4 0 2.917e-04 5.636e-04 0.1282 n n Subspace collapsed. 14 6 0 2.405e-04 4.605e-04 0.1282 n n 15 8 0 1.421e-04 2.766e-04 0.1282 n n 16 10 0 1.248e-04 2.450e-04 0.1282 n n 17 4 0 6.953e-05 1.374e-04 0.1282 n n Subspace collapsed. 18 6 0 8.560e-05 1.700e-04 0.1282 n n 19 8 0 5.671e-05 1.131e-04 0.1282 n n 20 10 0 6.882e-05 1.375e-04 0.1282 n n 21 4 0 3.062e-05 6.117e-05 0.1282 n n Subspace collapsed. 22 6 0 3.776e-05 7.546e-05 0.1282 n n 23 8 0 2.338e-05 4.674e-05 0.1282 n n 24 10 0 3.045e-05 6.088e-05 0.1282 n n 25 4 1 1.656e-05 3.311e-05 0.1282 y n Subspace collapsed. 26 6 1 2.330e-05 4.659e-05 0.1282 y n 27 8 1 1.620e-05 3.240e-05 0.1282 y n 28 10 1 1.774e-05 3.548e-05 0.1282 y n 29 4 1 9.236e-06 1.847e-05 0.1282 y n Subspace collapsed. 30 6 1 1.050e-05 2.101e-05 0.1282 y n 31 8 1 6.571e-06 1.314e-05 0.1282 y n 32 10 1 7.462e-06 1.492e-05 0.1282 y n 33 4 1 4.477e-06 8.954e-06 0.1282 y n Subspace collapsed. 34 6 1 5.205e-06 1.041e-05 0.1282 y n 35 8 1 3.869e-06 7.739e-06 0.1282 y n 36 10 1 4.009e-06 8.017e-06 0.1282 y n 37 4 1 2.305e-06 4.610e-06 0.1282 y n Subspace collapsed. 38 6 1 2.450e-06 4.900e-06 0.1282 y n 39 8 1 1.474e-06 2.948e-06 0.1282 y n 40 10 1 1.894e-06 3.787e-06 0.1282 y n 41 4 1 1.018e-06 2.037e-06 0.1282 y n Subspace collapsed. 42 6 1 1.124e-06 2.249e-06 0.1282 y n 43 8 1 9.468e-07 1.894e-06 0.1282 y n 44 10 1 9.335e-07 1.867e-06 0.1282 y n 45 4 1 5.780e-07 1.156e-06 0.1282 y n Subspace collapsed. 46 6 1 5.049e-07 1.010e-06 0.1282 y n 47 8 2 3.044e-07 6.087e-07 0.1282 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.1282 a.u. (converged) State 1: excitation energy = 0.1600 a.u. (converged) ------------------------------------------------------------ Starting Davidson for excited states of irrep B1u ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 3.677e-01 5.994e-01 0.3280 n n Guess. 1 4 0 1.677e-01 2.993e-01 0.2154 n n 2 6 0 6.299e-02 1.124e-01 0.2008 n n 3 8 0 3.129e-02 5.325e-02 0.1967 n n 4 10 0 1.532e-02 2.553e-02 0.1944 n n 5 4 0 8.509e-03 1.450e-02 0.1940 n n Subspace collapsed. 6 6 0 8.463e-03 1.436e-02 0.1937 n n 7 8 0 6.066e-03 1.090e-02 0.1935 n n 8 10 0 3.669e-03 6.453e-03 0.1934 n n 9 4 0 3.277e-03 6.093e-03 0.1933 n n Subspace collapsed. 10 6 0 3.055e-03 5.715e-03 0.1933 n n 11 8 0 2.709e-03 5.228e-03 0.1932 n n 12 10 0 2.870e-03 5.465e-03 0.1932 n n 13 4 0 1.619e-03 3.101e-03 0.1932 n n Subspace collapsed. 14 6 0 1.708e-03 3.224e-03 0.1932 n n 15 8 0 1.420e-03 2.688e-03 0.1932 n n 16 10 0 1.232e-03 2.313e-03 0.1932 n n 17 4 0 1.020e-03 1.925e-03 0.1932 n n Subspace collapsed. 18 6 0 9.886e-04 1.863e-03 0.1932 n n 19 8 0 8.345e-04 1.575e-03 0.1932 n n 20 10 0 1.020e-03 1.908e-03 0.1932 n n 21 4 0 5.766e-04 1.077e-03 0.1931 n n Subspace collapsed. 22 6 0 6.044e-04 1.121e-03 0.1931 n n 23 8 0 5.018e-04 9.268e-04 0.1931 n n 24 10 0 4.751e-04 8.708e-04 0.1931 n n 25 4 0 3.728e-04 6.840e-04 0.1931 n n Subspace collapsed. 26 6 0 3.680e-04 6.726e-04 0.1931 n n 27 8 0 2.963e-04 5.394e-04 0.1931 n n 28 10 0 3.827e-04 6.896e-04 0.1931 n n 29 4 0 2.143e-04 3.855e-04 0.1931 n n Subspace collapsed. 30 6 0 2.302e-04 4.117e-04 0.1931 n n 31 8 0 1.862e-04 3.304e-04 0.1931 n n 32 10 0 1.849e-04 3.245e-04 0.1931 n n 33 4 0 1.400e-04 2.459e-04 0.1931 n n Subspace collapsed. 34 6 0 1.414e-04 2.467e-04 0.1931 n n 35 8 0 1.094e-04 1.895e-04 0.1931 n n 36 10 0 1.429e-04 2.441e-04 0.1931 n n 37 4 0 8.005e-05 1.365e-04 0.1931 n n Subspace collapsed. 38 6 0 8.827e-05 1.494e-04 0.1931 n n 39 8 0 7.236e-05 1.211e-04 0.1931 n n 40 10 0 7.527e-05 1.238e-04 0.1931 n n 41 4 0 5.472e-05 9.005e-05 0.1931 n n Subspace collapsed. 42 6 0 5.244e-05 8.570e-05 0.1931 n n 43 8 0 4.183e-05 6.749e-05 0.1931 n n 44 10 0 5.159e-05 8.174e-05 0.1931 n n 45 4 0 3.056e-05 4.833e-05 0.1931 n n Subspace collapsed. 46 6 0 3.262e-05 5.109e-05 0.1931 n n 47 8 0 2.777e-05 4.278e-05 0.1931 n n 48 10 0 3.291e-05 4.945e-05 0.1931 n n 49 4 0 2.110e-05 3.171e-05 0.1931 n n Subspace collapsed. 50 6 0 1.829e-05 2.730e-05 0.1931 n n 51 8 0 1.702e-05 2.495e-05 0.1931 n n 52 10 0 1.929e-05 2.763e-05 0.1931 n n 53 4 0 1.172e-05 1.674e-05 0.1931 n n Subspace collapsed. 54 6 0 1.195e-05 1.696e-05 0.1931 n n 55 8 0 1.060e-05 1.535e-05 0.1931 n n 56 10 0 1.476e-05 2.206e-05 0.1931 n n 57 4 0 8.719e-06 1.306e-05 0.1931 n n Subspace collapsed. 58 6 0 6.209e-06 9.366e-06 0.1931 n n 59 8 0 6.445e-06 9.847e-06 0.1931 n n -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.1931 a.u. (not converged) State 1: excitation energy = 0.1969 a.u. (not converged) ------------------------------------------------------------ Starting Davidson for excited states of irrep B2u ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 4.070e-01 6.204e-01 0.3852 n n Guess. 1 4 0 2.455e-01 3.996e-01 0.2837 n n 2 6 0 1.486e-01 2.371e-01 0.2071 n n 3 8 0 6.646e-02 9.921e-02 0.1706 n n 4 10 0 2.700e-02 3.877e-02 0.1633 n n 5 4 0 1.315e-02 1.907e-02 0.1624 n n Subspace collapsed. 6 6 0 8.199e-03 1.407e-02 0.1621 n n 7 8 0 5.388e-03 1.009e-02 0.1620 n n 8 10 0 3.910e-03 7.554e-03 0.1620 n n 9 4 0 2.797e-03 5.486e-03 0.1620 n n Subspace collapsed. 10 6 0 2.831e-03 5.620e-03 0.1620 n n 11 8 0 3.075e-03 6.141e-03 0.1620 n n 12 10 0 2.428e-03 4.854e-03 0.1620 n n 13 4 0 1.065e-03 2.128e-03 0.1620 n n Subspace collapsed. 14 6 0 9.246e-04 1.849e-03 0.1620 n n 15 8 0 6.152e-04 1.230e-03 0.1620 n n 16 10 0 5.334e-04 1.067e-03 0.1620 n n 17 4 0 4.031e-04 8.062e-04 0.1620 n n Subspace collapsed. 18 6 0 4.115e-04 8.230e-04 0.1620 n n 19 8 0 3.572e-04 7.143e-04 0.1620 n n 20 10 1 3.734e-04 7.467e-04 0.1620 y n 21 4 1 1.575e-04 3.149e-04 0.1620 y n Subspace collapsed. 22 6 1 1.341e-04 2.683e-04 0.1620 y n 23 8 1 9.059e-05 1.812e-04 0.1620 y n 24 10 1 8.212e-05 1.642e-04 0.1620 y n 25 4 1 6.263e-05 1.253e-04 0.1620 y n Subspace collapsed. 26 6 1 7.008e-05 1.402e-04 0.1620 y n 27 8 1 5.816e-05 1.163e-04 0.1620 y n 28 10 1 5.689e-05 1.138e-04 0.1620 y n 29 4 1 2.670e-05 5.341e-05 0.1620 y n Subspace collapsed. 30 6 1 2.141e-05 4.281e-05 0.1620 y n 31 8 1 1.432e-05 2.865e-05 0.1620 y n 32 10 1 1.209e-05 2.418e-05 0.1620 y n 33 4 1 9.226e-06 1.845e-05 0.1620 y n Subspace collapsed. 34 6 1 1.056e-05 2.111e-05 0.1620 y n 35 8 1 8.481e-06 1.696e-05 0.1620 y n 36 10 1 8.728e-06 1.746e-05 0.1620 y n 37 4 1 3.874e-06 7.748e-06 0.1620 y n Subspace collapsed. 38 6 1 3.235e-06 6.470e-06 0.1620 y n 39 8 1 2.242e-06 4.483e-06 0.1620 y n 40 10 1 1.776e-06 3.552e-06 0.1620 y n 41 4 1 1.513e-06 3.026e-06 0.1620 y n Subspace collapsed. 42 6 1 1.550e-06 3.100e-06 0.1620 y n 43 7 1 1.260e-06 2.519e-06 0.1620 y n 44 8 1 1.388e-06 2.775e-06 0.1620 y n 45 9 1 6.705e-07 1.341e-06 0.1620 y n 46 10 2 2.817e-07 5.633e-07 0.1620 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.1620 a.u. (converged) State 1: excitation energy = 0.2504 a.u. (converged) ------------------------------------------------------------ Starting Davidson for excited states of irrep B3u ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 4.052e-01 6.124e-01 0.3074 n n Guess. 1 4 0 2.033e-01 3.076e-01 0.2174 n n 2 6 0 1.397e-01 2.148e-01 0.1189 n n 3 8 0 5.949e-02 9.046e-02 0.0917 n n 4 10 0 2.474e-02 3.835e-02 0.0867 n n 5 4 0 8.623e-03 1.362e-02 0.0862 n n Subspace collapsed. 6 6 0 5.373e-03 9.403e-03 0.0861 n n 7 8 0 2.751e-03 5.041e-03 0.0861 n n 8 10 0 2.466e-03 4.777e-03 0.0861 n n 9 4 0 1.249e-03 2.442e-03 0.0861 n n Subspace collapsed. 10 6 0 1.183e-03 2.345e-03 0.0861 n n 11 8 0 9.309e-04 1.858e-03 0.0861 n n 12 10 0 1.073e-03 2.146e-03 0.0861 n n 13 4 0 4.655e-04 9.307e-04 0.0861 n n Subspace collapsed. 14 6 0 6.048e-04 1.209e-03 0.0861 n n 15 8 0 4.498e-04 8.997e-04 0.0861 n n 16 10 0 3.669e-04 7.339e-04 0.0861 n n 17 4 0 2.657e-04 5.313e-04 0.0861 n n Subspace collapsed. 18 6 0 2.950e-04 5.901e-04 0.0861 n n 19 8 1 2.385e-04 4.769e-04 0.0861 y n 20 10 1 2.437e-04 4.873e-04 0.0861 y n 21 4 1 1.096e-04 2.191e-04 0.0861 y n Subspace collapsed. 22 6 1 1.244e-04 2.489e-04 0.0861 y n 23 8 1 7.587e-05 1.517e-04 0.0861 y n 24 10 1 8.465e-05 1.693e-04 0.0861 y n 25 4 1 5.142e-05 1.028e-04 0.0861 y n Subspace collapsed. 26 6 1 6.431e-05 1.286e-04 0.0861 y n 27 8 1 4.249e-05 8.497e-05 0.0861 y n 28 10 1 5.086e-05 1.017e-04 0.0861 y n 29 4 1 2.224e-05 4.448e-05 0.0861 y n Subspace collapsed. 30 6 1 2.803e-05 5.606e-05 0.0861 y n 31 8 1 1.556e-05 3.112e-05 0.0861 y n 32 10 1 2.099e-05 4.198e-05 0.0861 y n 33 4 1 1.031e-05 2.062e-05 0.0861 y n Subspace collapsed. 34 6 1 1.418e-05 2.836e-05 0.0861 y n 35 8 1 9.416e-06 1.883e-05 0.0861 y n 36 10 1 1.033e-05 2.065e-05 0.0861 y n 37 4 1 5.135e-06 1.027e-05 0.0861 y n Subspace collapsed. 38 5 1 6.520e-06 1.304e-05 0.0861 y n 39 6 1 3.606e-06 7.213e-06 0.0861 y n 40 7 1 4.323e-06 8.646e-06 0.0861 y n 41 8 1 4.763e-06 9.526e-06 0.0861 y n 42 9 1 2.376e-06 4.753e-06 0.0861 y n 43 10 1 1.911e-06 3.821e-06 0.0861 y n 44 3 1 6.533e-07 1.307e-06 0.0861 y n Subspace collapsed. 45 4 1 5.803e-07 1.161e-06 0.0861 y n 46 5 2 3.272e-07 6.543e-07 0.0861 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.0861 a.u. (converged) State 1: excitation energy = 0.1826 a.u. (converged) ------------------------------------------------------------ -------------------------------------------------------------------------------- Excited State Summary -------------------------------------------------------------------------------- Performing a spin-flip ADC calculation -------------------------------------------------------------------------------- Excited state 1 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) Ag R^2 = 1.03906e-08 Total energy: -154.4331276164 a.u. Excitation energy: -2.070543 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 = 0.9064, V2^2 = 0.0936 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 1 (B2g) B 0.9204 1 (B3g) A 2 (B2g) B 0.1641 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 2 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B1g R^2 = 6.27181e-07 Total energy: -154.3752257266 a.u. Excitation energy: -0.494952 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 = 0.9005, V2^2 = 0.0995 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B2g) A 1 (B2g) B 0.6642 1 (B3g) A 1 (B3g) B 0.6461 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 3 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B1g R^2 = 7.40037e-07 Total energy: -154.3179447128 a.u. Excitation energy: 1.063743 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 = 0.9011, V2^2 = 0.0989 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 1 (B3g) B 0.6676 1 (B2g) A 1 (B2g) B -0.6552 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 4 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 3 (-) Ag R^2 = 7.09151e-07 Total energy: -154.2937686714 a.u. Excitation energy: 1.721607 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 = 0.8255, V2^2 = 0.1745 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B2g) A 1 (B3g) B -0.8759 1 (B2g) A 2 (B3g) B 0.1977 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 5 (B3u) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B2u R^2 = 2.29089e-13 Total energy: -154.2709676533 a.u. Excitation energy: 2.342054 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 = 0.4127, V2^2 = 0.5873 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 1 (Au ) B -0.4342 1 (B1u) A 1 (B2g) B -0.4242 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 6 (Au) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B1u R^2 = 1.28150e-11 Total energy: -154.2288353907 a.u. Excitation energy: 3.488531 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 = 0.8530, V2^2 = 0.1470 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 3 (B2u) A 1 (B2g) B -0.8916 3 (B2u) A 2 (B2g) B -0.1528 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 7 (Au) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B1u R^2 = 6.08707e-07 Total energy: -154.1970347315 a.u. Excitation energy: 4.353871 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 = 0.8152, V2^2 = 0.1848 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 4 (B3u) B 0.6841 1 (B3g) A 5 (B3u) B -0.5223 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 8 (B2u) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B3u R^2 = 2.80592e-13 Total energy: -154.1950218948 a.u. Excitation energy: 4.408643 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 = 0.4184, V2^2 = 0.5816 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B1u) A 1 (B3g) B -0.4411 1 (B2g) A 1 (Au ) B -0.4211 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 9 (B3g) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B2g R^2 = 4.35361e-09 Total energy: -154.1790990440 a.u. Excitation energy: 4.841926 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 = 0.8920, V2^2 = 0.1080 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 5 (Ag ) B 0.9184 1 (B3g) A 9 (Ag ) B 0.1366 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 10 (B3u) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B2u R^2 = 6.54334e-07 Total energy: -154.1744096245 a.u. Excitation energy: 4.969532 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 = 0.5346, V2^2 = 0.4654 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 1 (Au ) B -0.5017 1 (B1u) A 1 (B2g) B 0.4988 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 11 (B2g) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B3g R^2 = 8.40723e-08 Total energy: -154.1681164325 a.u. Excitation energy: 5.140778 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 = 0.8186, V2^2 = 0.1814 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 4 (Ag ) A 1 (B2g) B -0.8815 4 (Ag ) A 2 (B2g) B -0.1573 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 12 (B1u) [not converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) Au R^2 = 8.31683e-06 Total energy: -154.1638954846 a.u. Excitation energy: 5.255636 eV V1^2 = 0.8630, V2^2 = 0.1370 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 3 (B2u) A 1 (B3g) B 0.8250 3 (B3u) A 1 (B2g) B 0.3514 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 13 (B1u) [not converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) Au R^2 = 9.84694e-06 Total energy: -154.1601832541 a.u. Excitation energy: 5.356651 eV V1^2 = 0.8762, V2^2 = 0.1238 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 4 (B2u) B -0.8970 1 (B3g) A 5 (B2u) B 0.1953 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 14 (B3g) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B2g R^2 = 6.59724e-07 Total energy: -154.1572984253 a.u. Excitation energy: 5.435151 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 = 0.0039, V2^2 = 0.9961 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B2g) A 1 (B3g) A 5 (Ag ) A 1 (B2g) B -0.4608 1 (B2g) A 1 (B3g) A 5 (Ag ) A 2 (B2g) B -0.1043 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 15 (B2g) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B3g R^2 = 9.38255e-07 Total energy: -154.1537842601 a.u. Excitation energy: 5.530776 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 = 0.8540, V2^2 = 0.1460 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 3 (B1g) B 0.8647 1 (B3g) A 5 (B1g) B 0.2427 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 16 (B2u) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B3u R^2 = 5.63324e-07 Total energy: -154.1065890986 a.u. Excitation energy: 6.815022 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 = 0.6151, V2^2 = 0.3849 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B2g) A 1 (Au ) B -0.5787 1 (B1u) A 1 (B3g) B 0.4873 ------------------------------------------------------------- ---------------------------------------------------------------------------- -------------------------------------------------------------------------------- Time of ADC calculation: CPU 7724.51 s wall 56331.43 s ================================================================================ -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -11.251 -11.250 -11.249 -11.249 -1.185 -0.947 -0.852 -0.718 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g -0.705 -0.564 -0.563 -0.548 -0.461 -0.342 -0.240 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g -- Virtual -- 0.161 0.166 0.168 0.177 0.179 0.262 0.297 0.316 5 Ag 1 Au 4 B3u 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u 0.364 0.381 0.413 0.439 0.444 0.476 0.483 0.493 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 2 B3g 5 B1g 6 B2u 0.514 0.560 0.563 0.582 0.603 0.606 0.611 0.699 8 Ag 2 Au 7 B3u 9 Ag 6 B1g 8 B3u 7 B2u 3 B1u 0.705 0.713 0.782 0.819 0.873 0.879 0.897 0.935 8 B2u 7 B1g 4 B1u 9 B3u 9 B2u 3 B3g 3 B2g 8 B1g 1.043 1.061 1.074 1.099 1.123 1.164 1.166 1.178 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u 1.200 1.219 1.256 1.303 1.308 1.347 1.382 1.405 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u 1.448 1.504 1.504 1.506 1.520 1.522 1.529 1.610 4 Au 5 B2g 14 Ag 11 B1g 5 B3g 13 B3u 13 B2u 12 B1g 1.651 1.746 1.817 1.819 1.851 1.851 1.945 2.034 5 Au 13 B1g 15 Ag 14 B3u 6 B1u 14 B1g 14 B2u 6 B2g 2.079 2.119 2.232 2.368 2.402 2.589 2.620 2.622 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u 15 B1g 7 B1u 2.628 2.667 2.682 2.735 2.780 2.810 2.812 2.872 18 Ag 8 B1u 6 Au 16 B2u 19 Ag 17 B3u 9 B1u 17 B2u 2.915 2.946 3.010 3.021 3.025 3.026 3.200 3.205 7 B2g 7 B3g 18 B2u 18 B3u 20 Ag 16 B1g 19 B2u 21 Ag 3.213 3.241 3.259 3.278 3.283 3.294 3.325 3.357 17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u 3.381 3.395 3.441 3.457 3.471 3.471 3.494 3.496 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au 10 B2g 10 B3g 3.566 3.604 3.611 3.642 3.697 3.722 3.777 3.791 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 9 Au 11 B2g 3.795 3.814 3.835 3.875 3.885 3.902 3.906 3.922 24 Ag 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au 3.939 4.010 4.066 4.094 4.138 4.142 4.178 4.224 23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u 4.229 4.276 4.282 4.288 4.295 4.324 4.332 4.490 12 B3g 11 Au 26 Ag 25 B2u 23 B1g 13 B3g 13 B2g 14 B2g 4.500 4.507 4.627 4.654 4.685 4.755 4.770 4.776 27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag 27 B3u 25 B1g 4.887 5.020 5.024 5.026 5.131 5.163 5.178 5.194 14 B3g 29 Ag 13 Au 15 B1u 27 B2u 28 B2u 28 B3u 30 Ag 5.237 5.253 5.318 5.380 5.399 5.426 5.454 5.537 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au 15 B3g 28 B1g 5.561 5.639 6.034 6.051 6.071 6.096 6.419 6.554 29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u 31 B3u 33 Ag 6.674 6.682 7.146 7.340 8.004 8.062 8.152 8.591 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u 8.723 8.795 8.872 9.881 10.056 11.937 15.256 20.282 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u 30.661 35 B1g Beta MOs, Unrestricted -- Occupied -- -11.240 -11.239 -11.238 -11.238 -1.137 -0.889 -0.803 -0.693 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.691 -0.554 -0.532 -0.449 -0.379 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u -- Virtual -- 0.061 0.130 0.164 0.173 0.182 0.184 0.273 0.298 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 1 Au 0.310 0.322 0.368 0.413 0.420 0.466 0.497 0.506 6 Ag 5 B2u 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g 0.512 0.518 0.540 0.576 0.592 0.614 0.617 0.626 8 Ag 6 B2u 2 B3g 7 B3u 9 Ag 8 B3u 6 B1g 7 B2u 0.634 0.718 0.724 0.741 0.824 0.840 0.881 0.907 2 Au 8 B2u 7 B1g 3 B1u 9 B3u 4 B1u 9 B2u 3 B3g 0.925 0.951 1.063 1.071 1.090 1.106 1.132 1.179 3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au 1.186 1.199 1.217 1.253 1.262 1.312 1.329 1.352 10 B3u 4 B2g 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 1.385 1.420 1.473 1.512 1.515 1.528 1.530 1.536 10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 5 B2g 13 B2u 1.544 1.625 1.682 1.752 1.824 1.830 1.857 1.893 5 B3g 12 B1g 5 Au 13 B1g 15 Ag 14 B3u 14 B1g 6 B1u 1.961 2.077 2.086 2.162 2.254 2.372 2.411 2.601 14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u 2.629 2.639 2.648 2.697 2.719 2.752 2.793 2.827 15 B1g 18 Ag 7 B1u 8 B1u 6 Au 16 B2u 19 Ag 17 B3u 2.835 2.878 2.944 2.969 3.027 3.030 3.031 3.039 9 B1u 17 B2u 7 B2g 7 B3g 18 B2u 20 Ag 18 B3u 16 B1g 3.210 3.221 3.236 3.259 3.282 3.298 3.301 3.308 19 B2u 17 B1g 21 Ag 19 B3u 8 B3g 8 B2g 22 Ag 10 B1u 3.352 3.381 3.407 3.411 3.448 3.477 3.485 3.499 9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au 3.509 3.514 3.570 3.614 3.632 3.652 3.703 3.727 10 B2g 10 B3g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 3.782 3.799 3.811 3.818 3.860 3.881 3.896 3.917 9 Au 24 Ag 11 B2g 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g 3.923 3.936 3.945 4.012 4.077 4.111 4.140 4.144 11 B3g 10 Au 23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 4.180 4.228 4.241 4.282 4.290 4.298 4.298 4.332 14 B1u 25 B3u 12 B3g 26 Ag 11 Au 23 B1g 25 B2u 13 B3g 4.339 4.503 4.507 4.521 4.630 4.655 4.685 4.759 13 B2g 14 B2g 27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag 4.777 4.777 4.907 5.025 5.036 5.043 5.134 5.170 27 B3u 25 B1g 14 B3g 29 Ag 15 B1u 13 Au 27 B2u 28 B2u 5.178 5.199 5.253 5.257 5.320 5.382 5.409 5.438 28 B3u 30 Ag 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au 5.462 5.545 5.565 5.641 6.037 6.061 6.074 6.099 15 B3g 28 B1g 29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u 6.426 6.558 6.677 6.688 7.150 7.343 8.009 8.071 31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 8.156 8.600 8.727 8.804 8.881 9.885 10.059 11.942 31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 15.262 20.287 30.665 35 B3u 35 B2u 35 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.211034 0.532364 2 C -0.211034 0.532364 3 C -0.211034 0.532364 4 C -0.211034 0.532364 5 H 0.211034 -0.032364 6 H 0.211034 -0.032364 7 H 0.211034 -0.032364 8 H 0.211034 -0.032364 -------------------------------------------------------- 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 -20.5634 XY -0.0000 YY -22.4269 XZ -0.0000 YZ -0.0000 ZZ -27.5374 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 -132.2124 XXXY -0.0000 XXYY -31.4421 XYYY -0.0000 YYYY -113.1052 XXXZ 0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -31.9476 XYZZ 0.0000 YYZZ -28.5859 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -33.5788 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\WedDec2300:15:002020WedDec2300:15:002020\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.074\C,1,1.343,2,135.09\H,3,1.074,1,135.09,2,0,0\C,3,1.566,1,90,2,-180,0\H,5,1.074,3,134.91,1,180,0\C,5,1.343,3,90,1,-0,0\H,7,1.074,5,135.09,3,180,0\\HF=-153.666992\\@ Total job time: 56354.99s(wall), 7746.03s(cpu) Wed Dec 23 00:15:00 2020 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************