Running Job 1 of 1 AVDZ/CBD_eom_sf_cc2_3_avdz.inp qchem AVDZ/CBD_eom_sf_cc2_3_avdz.inp_44949.0 /mnt/beegfs/tmpdir/qchem44949/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_eom_sf_cc2_3_avdz.inp_44949.0 /mnt/beegfs/tmpdir/qchem44949/ 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 Thu Feb 4 07:35:04 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem44949// 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 Core orbitals will be frozen Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment EOM-SF-CC(2,3) $end $molecule 0 3 C -0.78248546 -0.67208001 0.00000000 C 0.78248546 -0.67208001 0.00000000 C -0.78248546 0.67208001 0.00000000 C 0.78248546 0.67208001 0.00000000 H -1.54227765 -1.43404123 -0.00000000 H 1.54227765 -1.43404123 0.00000000 H -1.54227765 1.43404123 0.00000000 H 1.54227765 1.43404123 -0.00000000 $end $rem JOBTYPE = sp METHOD = eom-cc(2,3) BASIS = aug-cc-pVDZ SCF_CONVERGENCE = 9 SF_STATES = [2,2,0,0,0,0,0,0] UNRESTRICTED = TRUE RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 0.7824854600 0.6720800100 -0.0000000000 2 C -0.7824854600 0.6720800100 0.0000000000 3 C 0.7824854600 -0.6720800100 -0.0000000000 4 C -0.7824854600 -0.6720800100 0.0000000000 5 H 1.5422776500 1.4340412300 -0.0000000000 6 H -1.5422776500 1.4340412300 0.0000000000 7 H 1.5422776500 -1.4340412300 -0.0000000000 8 H -1.5422776500 -1.4340412300 0.0000000000 ---------------------------------------------------------------- Molecular Point Group D2h NOp = 8 Largest Abelian Subgroup D2h NOp = 8 Nuclear Repulsion Energy = 98.83857161 hartrees There are 15 alpha and 13 beta electrons Requested basis set is aug-cc-pVDZ There are 56 shells and 128 basis functions Total memory of 5000 MB is distributed as follows: MEM_STATIC is set to 192 MB QALLOC/CCMAN JOB total memory use is 4808 MB Warning: actual memory use might exceed 5000 MB Total QAlloc Memory Limit 5000 MB Mega-Array Size 188 MB MEM_STATIC part 192 MB Distance Matrix (Angstroms) C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) C ( 2) 1.564971 C ( 3) 1.344160 2.062983 C ( 4) 2.062983 1.344160 1.564971 H ( 5) 1.076043 2.446448 2.238980 3.136920 H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 H ( 7) H ( 8) 3.084555 A cutoff of 1.0D-14 yielded 1596 shell pairs There are 8396 function pairs ( 9496 Cartesian) Smallest overlap matrix eigenvalue = 1.04E-05 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000022 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 28.000000 electrons ----------------------------------------------------------------------- General SCF calculation program by Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, Bang C. Huynh ----------------------------------------------------------------------- Hartree-Fock A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -155.1272444610 2.75e-02 2 -153.5858978649 1.86e-03 3 -153.6286839895 4.87e-04 4 -153.6322968740 1.29e-04 5 -153.6324879919 4.28e-05 6 -153.6325264875 1.94e-05 7 -153.6325378061 6.36e-06 8 -153.6325391742 1.13e-06 9 -153.6325392120 2.55e-07 10 -153.6325392146 6.10e-08 11 -153.6325392181 1.46e-08 12 -153.6325392170 2.62e-09 13 -153.6325392180 4.72e-10 Convergence criterion met --------------------------------------- SCF time: CPU 5.94s wall 6.00s = 2.017753801 SCF energy in the final basis set = -153.6325392180 Total energy in the final basis set = -153.6325392180 ****************************************************** * C C M A N * * * * Anna I. Krylov * * C. David Sherrill * * Steven R. Gwaltney * * Edward F. C. Byrd * * June 2000 * * * * AND * * * * Sergey V. Levchenko * * Lyudmila V. Slipchenko * * Tao Wang * * Ana-Maria C. Cristian * * * * November 2003 * * * * AND * * * * Piotr A. Pieniazek * * C. Melania Oana * * E. Epifanovsky * * * * October 2007 * * * * * ****************************************************** Testing symmetry... Orbitals in the original order: Alpha MOs, Unrestricted -- Occupied -- -11.261 -11.260 -11.259 -11.259 -1.192 -0.951 -0.855 -0.720 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g -0.708 -0.566 -0.564 -0.552 -0.465 -0.343 -0.240 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g -- Virtual -- 0.037 0.043 0.043 0.058 0.116 0.123 0.131 0.132 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au 0.132 0.140 0.142 0.148 0.159 0.167 0.168 0.177 5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag 0.192 0.213 0.245 0.265 0.285 0.319 0.332 0.356 5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u 0.361 0.383 0.411 0.421 0.428 0.431 0.448 0.454 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 3 B2g 3 B3g 0.468 0.471 0.514 0.517 0.527 0.573 0.577 0.603 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 11 B3u 10 B2u 11 B2u 0.603 0.619 0.623 0.636 0.637 0.689 0.691 0.691 9 B1g 4 B2g 4 B3g 12 B3u 13 Ag 5 B1u 10 B1g 12 B2u 0.704 0.726 0.762 0.769 0.820 0.829 0.835 0.843 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g 0.862 0.888 0.968 0.999 1.045 1.049 1.051 1.113 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 6 B2g 15 B2u 1.141 1.153 1.182 1.285 1.296 1.351 1.372 1.419 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u 1.476 1.502 1.517 1.579 1.598 1.622 1.653 1.676 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g 1.699 1.731 1.753 1.788 1.822 1.827 1.846 1.905 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g 1.919 1.962 2.034 2.116 2.137 2.179 2.202 2.239 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g 2.246 2.264 2.346 2.373 2.481 2.635 2.700 2.726 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B2u 2.732 2.755 2.771 2.885 3.013 3.454 3.587 3.653 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u 4.434 23 B1g Beta MOs, Unrestricted -- Occupied -- -11.249 -11.249 -11.248 -11.248 -1.144 -0.893 -0.807 -0.695 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.693 -0.556 -0.534 -0.453 -0.382 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u -- Virtual -- 0.038 0.044 0.044 0.047 0.058 0.092 0.124 0.124 5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 6 Ag 2 B1u 0.133 0.134 0.145 0.158 0.161 0.164 0.169 0.169 5 B3u 5 B2u 7 Ag 1 Au 4 B1g 2 B2g 6 B3u 6 B2u 0.180 0.192 0.199 0.250 0.272 0.303 0.324 0.330 8 Ag 5 B1g 2 B3g 7 B3u 7 B2u 8 B3u 9 Ag 2 Au 0.336 0.367 0.375 0.394 0.415 0.422 0.431 0.434 6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 0.461 0.466 0.480 0.508 0.526 0.533 0.551 0.580 3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 12 Ag 3 Au 11 B3u 0.581 0.616 0.626 0.639 0.645 0.651 0.655 0.703 10 B2u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 12 B2u 0.705 0.707 0.715 0.728 0.768 0.777 0.844 0.851 5 B1u 10 B1g 11 B1g 14 Ag 13 B3u 13 B2u 4 Au 12 B1g 0.857 0.875 0.887 0.927 0.972 1.007 1.056 1.090 5 B2g 6 B1u 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B2g 1.091 1.122 1.160 1.161 1.194 1.290 1.301 1.365 6 B3g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 1.397 1.462 1.509 1.510 1.521 1.592 1.615 1.629 6 Au 7 B1u 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 19 Ag 1.668 1.679 1.731 1.749 1.781 1.794 1.849 1.863 17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 1.872 1.935 1.940 1.965 2.046 2.120 2.143 2.191 18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 2.208 2.262 2.283 2.284 2.351 2.394 2.494 2.639 20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 2.722 2.738 2.738 2.762 2.774 2.898 3.018 3.465 9 Au 21 B2u 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 3.601 3.663 4.444 23 B3u 23 B2u 23 B1g Setting symmetry... Orbitals will be reordered. No MO reordering is requested The orbitals are ordered and numbered as follows: Alpha orbitals: Number Energy Type Symmetry ANLMAN number Total number: NA -11.261 FCORE Ag 1Ag 1 NA -11.260 FCORE B3u 1B3u 2 NA -11.259 FCORE B2u 1B2u 3 NA -11.259 FCORE B1g 1B1g 4 0 -1.192 AOCC Ag 2Ag 5 1 -0.708 AOCC Ag 3Ag 6 2 -0.552 AOCC Ag 4Ag 7 3 -0.720 AOCC B1g 2B1g 8 4 -0.343 AOCC B2g 1B2g 9 5 -0.240 AOCC B3g 1B3g 10 6 -0.564 AOCC B1u 1B1u 11 7 -0.855 AOCC B2u 2B2u 12 8 -0.465 AOCC B2u 3B2u 13 9 -0.951 AOCC B3u 2B3u 14 10 -0.566 AOCC B3u 3B3u 15 0 0.037 AVIRT Ag 5Ag 16 1 0.123 AVIRT Ag 6Ag 17 2 0.142 AVIRT Ag 7Ag 18 3 0.177 AVIRT Ag 8Ag 19 4 0.319 AVIRT Ag 9Ag 20 5 0.421 AVIRT Ag 10Ag 21 6 0.468 AVIRT Ag 11Ag 22 7 0.527 AVIRT Ag 12Ag 23 8 0.637 AVIRT Ag 13Ag 24 9 0.726 AVIRT Ag 14Ag 25 10 1.182 AVIRT Ag 15Ag 26 11 1.285 AVIRT Ag 16Ag 27 12 1.351 AVIRT Ag 17Ag 28 13 1.579 AVIRT Ag 18Ag 29 14 1.622 AVIRT Ag 19Ag 30 15 1.731 AVIRT Ag 20Ag 31 16 2.179 AVIRT Ag 21Ag 32 17 2.481 AVIRT Ag 22Ag 33 18 2.771 AVIRT Ag 23Ag 34 19 0.058 AVIRT B1g 3B1g 35 20 0.159 AVIRT B1g 4B1g 36 21 0.192 AVIRT B1g 5B1g 37 22 0.332 AVIRT B1g 6B1g 38 23 0.361 AVIRT B1g 7B1g 39 24 0.431 AVIRT B1g 8B1g 40 25 0.603 AVIRT B1g 9B1g 41 26 0.691 AVIRT B1g 10B1g 42 27 0.704 AVIRT B1g 11B1g 43 28 0.843 AVIRT B1g 12B1g 44 29 0.999 AVIRT B1g 13B1g 45 30 1.141 AVIRT B1g 14B1g 46 31 1.296 AVIRT B1g 15B1g 47 32 1.676 AVIRT B1g 16B1g 48 33 1.788 AVIRT B1g 17B1g 49 34 2.116 AVIRT B1g 18B1g 50 35 2.239 AVIRT B1g 19B1g 51 36 2.635 AVIRT B1g 20B1g 52 37 3.013 AVIRT B1g 21B1g 53 38 3.454 AVIRT B1g 22B1g 54 39 4.434 AVIRT B1g 23B1g 55 40 0.140 AVIRT B2g 2B2g 56 41 0.448 AVIRT B2g 3B2g 57 42 0.619 AVIRT B2g 4B2g 58 43 0.829 AVIRT B2g 5B2g 59 44 1.051 AVIRT B2g 6B2g 60 45 1.699 AVIRT B2g 7B2g 61 46 1.827 AVIRT B2g 8B2g 62 47 2.264 AVIRT B2g 9B2g 63 48 0.148 AVIRT B3g 2B3g 64 49 0.454 AVIRT B3g 3B3g 65 50 0.623 AVIRT B3g 4B3g 66 51 0.862 AVIRT B3g 5B3g 67 52 1.045 AVIRT B3g 6B3g 68 53 1.753 AVIRT B3g 7B3g 69 54 1.905 AVIRT B3g 8B3g 70 55 2.373 AVIRT B3g 9B3g 71 56 0.132 AVIRT Au 1Au 72 57 0.213 AVIRT Au 2Au 73 58 0.517 AVIRT Au 3Au 74 59 0.835 AVIRT Au 4Au 75 60 0.888 AVIRT Au 5Au 76 61 1.372 AVIRT Au 6Au 77 62 1.919 AVIRT Au 7Au 78 63 2.246 AVIRT Au 8Au 79 64 2.700 AVIRT Au 9Au 80 65 0.116 AVIRT B1u 2B1u 81 66 0.383 AVIRT B1u 3B1u 82 67 0.471 AVIRT B1u 4B1u 83 68 0.689 AVIRT B1u 5B1u 84 69 0.820 AVIRT B1u 6B1u 85 70 1.419 AVIRT B1u 7B1u 86 71 1.476 AVIRT B1u 8B1u 87 72 2.034 AVIRT B1u 9B1u 88 73 0.043 AVIRT B2u 4B2u 89 74 0.132 AVIRT B2u 5B2u 90 75 0.168 AVIRT B2u 6B2u 91 76 0.265 AVIRT B2u 7B2u 92 77 0.356 AVIRT B2u 8B2u 93 78 0.428 AVIRT B2u 9B2u 94 79 0.577 AVIRT B2u 10B2u 95 80 0.603 AVIRT B2u 11B2u 96 81 0.691 AVIRT B2u 12B2u 97 82 0.769 AVIRT B2u 13B2u 98 83 1.049 AVIRT B2u 14B2u 99 84 1.113 AVIRT B2u 15B2u 100 85 1.517 AVIRT B2u 16B2u 101 86 1.653 AVIRT B2u 17B2u 102 87 1.846 AVIRT B2u 18B2u 103 88 2.137 AVIRT B2u 19B2u 104 89 2.346 AVIRT B2u 20B2u 105 90 2.726 AVIRT B2u 21B2u 106 91 2.755 AVIRT B2u 22B2u 107 92 3.653 AVIRT B2u 23B2u 108 93 0.043 AVIRT B3u 4B3u 109 94 0.131 AVIRT B3u 5B3u 110 95 0.167 AVIRT B3u 6B3u 111 96 0.245 AVIRT B3u 7B3u 112 97 0.285 AVIRT B3u 8B3u 113 98 0.411 AVIRT B3u 9B3u 114 99 0.514 AVIRT B3u 10B3u 115 100 0.573 AVIRT B3u 11B3u 116 101 0.636 AVIRT B3u 12B3u 117 102 0.762 AVIRT B3u 13B3u 118 103 0.968 AVIRT B3u 14B3u 119 104 1.153 AVIRT B3u 15B3u 120 105 1.502 AVIRT B3u 16B3u 121 106 1.598 AVIRT B3u 17B3u 122 107 1.822 AVIRT B3u 18B3u 123 108 1.962 AVIRT B3u 19B3u 124 109 2.202 AVIRT B3u 20B3u 125 110 2.732 AVIRT B3u 21B3u 126 111 2.885 AVIRT B3u 22B3u 127 112 3.587 AVIRT B3u 23B3u 128 Beta orbitals: Number Energy Type Symmetry ANLMAN number Total number: NA -11.249 FCORE Ag 1Ag 1 NA -11.249 FCORE B3u 1B3u 2 NA -11.248 FCORE B2u 1B2u 3 NA -11.248 FCORE B1g 1B1g 4 0 -1.144 AOCC Ag 2Ag 5 1 -0.695 AOCC Ag 3Ag 6 2 -0.534 AOCC Ag 4Ag 7 3 -0.693 AOCC B1g 2B1g 8 4 -0.382 AOCC B1u 1B1u 9 5 -0.807 AOCC B2u 2B2u 10 6 -0.453 AOCC B2u 3B2u 11 7 -0.893 AOCC B3u 2B3u 12 8 -0.556 AOCC B3u 3B3u 13 0 0.038 AVIRT Ag 5Ag 14 1 0.124 AVIRT Ag 6Ag 15 2 0.145 AVIRT Ag 7Ag 16 3 0.180 AVIRT Ag 8Ag 17 4 0.324 AVIRT Ag 9Ag 18 5 0.422 AVIRT Ag 10Ag 19 6 0.480 AVIRT Ag 11Ag 20 7 0.533 AVIRT Ag 12Ag 21 8 0.639 AVIRT Ag 13Ag 22 9 0.728 AVIRT Ag 14Ag 23 10 1.194 AVIRT Ag 15Ag 24 11 1.290 AVIRT Ag 16Ag 25 12 1.365 AVIRT Ag 17Ag 26 13 1.592 AVIRT Ag 18Ag 27 14 1.629 AVIRT Ag 19Ag 28 15 1.749 AVIRT Ag 20Ag 29 16 2.191 AVIRT Ag 21Ag 30 17 2.494 AVIRT Ag 22Ag 31 18 2.774 AVIRT Ag 23Ag 32 19 0.058 AVIRT B1g 3B1g 33 20 0.161 AVIRT B1g 4B1g 34 21 0.192 AVIRT B1g 5B1g 35 22 0.336 AVIRT B1g 6B1g 36 23 0.375 AVIRT B1g 7B1g 37 24 0.434 AVIRT B1g 8B1g 38 25 0.616 AVIRT B1g 9B1g 39 26 0.707 AVIRT B1g 10B1g 40 27 0.715 AVIRT B1g 11B1g 41 28 0.851 AVIRT B1g 12B1g 42 29 1.007 AVIRT B1g 13B1g 43 30 1.160 AVIRT B1g 14B1g 44 31 1.301 AVIRT B1g 15B1g 45 32 1.679 AVIRT B1g 16B1g 46 33 1.794 AVIRT B1g 17B1g 47 34 2.120 AVIRT B1g 18B1g 48 35 2.262 AVIRT B1g 19B1g 49 36 2.639 AVIRT B1g 20B1g 50 37 3.018 AVIRT B1g 21B1g 51 38 3.465 AVIRT B1g 22B1g 52 39 4.444 AVIRT B1g 23B1g 53 40 0.047 AVIRT B2g 1B2g 54 41 0.164 AVIRT B2g 2B2g 55 42 0.461 AVIRT B2g 3B2g 56 43 0.645 AVIRT B2g 4B2g 57 44 0.857 AVIRT B2g 5B2g 58 45 1.090 AVIRT B2g 6B2g 59 46 1.731 AVIRT B2g 7B2g 60 47 1.863 AVIRT B2g 8B2g 61 48 2.284 AVIRT B2g 9B2g 62 49 0.092 AVIRT B3g 1B3g 63 50 0.199 AVIRT B3g 2B3g 64 51 0.466 AVIRT B3g 3B3g 65 52 0.655 AVIRT B3g 4B3g 66 53 0.887 AVIRT B3g 5B3g 67 54 1.091 AVIRT B3g 6B3g 68 55 1.781 AVIRT B3g 7B3g 69 56 1.935 AVIRT B3g 8B3g 70 57 2.394 AVIRT B3g 9B3g 71 58 0.158 AVIRT Au 1Au 72 59 0.330 AVIRT Au 2Au 73 60 0.551 AVIRT Au 3Au 74 61 0.844 AVIRT Au 4Au 75 62 0.927 AVIRT Au 5Au 76 63 1.397 AVIRT Au 6Au 77 64 1.940 AVIRT Au 7Au 78 65 2.283 AVIRT Au 8Au 79 66 2.722 AVIRT Au 9Au 80 67 0.124 AVIRT B1u 2B1u 81 68 0.394 AVIRT B1u 3B1u 82 69 0.508 AVIRT B1u 4B1u 83 70 0.705 AVIRT B1u 5B1u 84 71 0.875 AVIRT B1u 6B1u 85 72 1.462 AVIRT B1u 7B1u 86 73 1.510 AVIRT B1u 8B1u 87 74 2.046 AVIRT B1u 9B1u 88 75 0.044 AVIRT B2u 4B2u 89 76 0.134 AVIRT B2u 5B2u 90 77 0.169 AVIRT B2u 6B2u 91 78 0.272 AVIRT B2u 7B2u 92 79 0.367 AVIRT B2u 8B2u 93 80 0.431 AVIRT B2u 9B2u 94 81 0.581 AVIRT B2u 10B2u 95 82 0.626 AVIRT B2u 11B2u 96 83 0.703 AVIRT B2u 12B2u 97 84 0.777 AVIRT B2u 13B2u 98 85 1.056 AVIRT B2u 14B2u 99 86 1.122 AVIRT B2u 15B2u 100 87 1.521 AVIRT B2u 16B2u 101 88 1.668 AVIRT B2u 17B2u 102 89 1.872 AVIRT B2u 18B2u 103 90 2.143 AVIRT B2u 19B2u 104 91 2.351 AVIRT B2u 20B2u 105 92 2.738 AVIRT B2u 21B2u 106 93 2.762 AVIRT B2u 22B2u 107 94 3.663 AVIRT B2u 23B2u 108 95 0.044 AVIRT B3u 4B3u 109 96 0.133 AVIRT B3u 5B3u 110 97 0.169 AVIRT B3u 6B3u 111 98 0.250 AVIRT B3u 7B3u 112 99 0.303 AVIRT B3u 8B3u 113 100 0.415 AVIRT B3u 9B3u 114 101 0.526 AVIRT B3u 10B3u 115 102 0.580 AVIRT B3u 11B3u 116 103 0.651 AVIRT B3u 12B3u 117 104 0.768 AVIRT B3u 13B3u 118 105 0.972 AVIRT B3u 14B3u 119 106 1.161 AVIRT B3u 15B3u 120 107 1.509 AVIRT B3u 16B3u 121 108 1.615 AVIRT B3u 17B3u 122 109 1.849 AVIRT B3u 18B3u 123 110 1.965 AVIRT B3u 19B3u 124 111 2.208 AVIRT B3u 20B3u 125 112 2.738 AVIRT B3u 21B3u 126 113 2.898 AVIRT B3u 22B3u 127 114 3.601 AVIRT B3u 23B3u 128 EOM_SF_STATES = 2 2 0 0 0 0 0 0 blck_tnsr_buffsz = 4608 ccjobtype = sp ccman2 = 0 ccsd.dOV_threshold = 0 ccsd.diis_freq = 1 ccsd.diis_max_overlap = 1 ccsd.diis_min_overlap = 1e-11 ccsd.diis_size = 7 ccsd.diis_start = 3 ccsd.energy_convergence = 1e-08 ccsd.maxiter = 100 ccsd.restart = 0 ccsd.saveampl = 0 ccsd.scale_amp = 1 ccsd.solver = diis ccsd.t_convergence = 1e-08 ccsd.z_convergence = 1e-08 do_efp = 0 do_ri = 0 eom.convergence = 1e-06 eom.do_fake_ipea = 0 eom.dthreshold = 1e-06 eom.filter_ipea = 0 eom.maxiter = 30 eom.maxvectors = 60 eom.nguess_doubles = 0 eom.nguess_singles = 0 eom.preconv_doubles = 0 eom.preconv_sd = 0 eom.preconv_singles = 0 eom.use_exdiag = 0 eomcorr = sdt mgc.amodel = 0 mgc.canonize = 0 mgc.canonize_final = 0 mgc.canonize_freq = 50 mgc.dOV_threshold = 0 mgc.diis = 0 mgc.diis12_switch = 1e-05 mgc.diis_freq = 2 mgc.diis_max_overlap = 1 mgc.diis_min_overlap = 1e-11 mgc.diis_size = 7 mgc.diis_start = 2 mgc.do_ed_ccd = 0 mgc.do_qccd = 0 mgc.energy_convergence = 1e-08 mgc.hess_threshold = 0.01 mgc.iterate_ov = 0 mgc.maxiter = 100 mgc.maxtrank = 0 mgc.mgc_ampread = 0 mgc.mgc_amps = 2 mgc.mgc_ampscale = 0 mgc.mgc_cc_gvb_guess = 0 mgc.mgc_create_dm = 0 mgc.mgc_eom = 0 mgc.mgc_frzn_core = 0 mgc.mgc_gvb_n_pairs = 0 mgc.mgc_ip = 0 mgc.mgc_localinter = 0 mgc.mgc_localints = 1 mgc.mgc_oo_type = 0 mgc.mgc_ph = 0 mgc.mgc_renorm = 0 mgc.mgc_skip_ae = 0 mgc.mgc_write_ints = 0 mgc.nlpairs = 2 mgc.preconv_frozen = 0 mgc.preconv_t2z = 0 mgc.preconv_t2z_each = 0 mgc.reset_theta = 15 mgc.restart = 0 mgc.saveampl = 0 mgc.scale_amp = 1 mgc.solver = diis mgc.t_convergence = 1e-08 mgc.theta_convergence = 0.0001 mgc.theta_grad_convergence = 0.0001 mgc.theta_grad_threshold = 0.01 mgc.theta_stepsize = 1 mgc.turn_on_qccd = 0.01 mgc.z_convergence = 1e-08 ooccd.canonize_final = 0 ooccd.canonize_freq = 50 ooccd.dOV_threshold = 0 ooccd.diis = 0 ooccd.diis12_switch = 1e-05 ooccd.diis_freq = 2 ooccd.diis_max_overlap = 1 ooccd.diis_min_overlap = 1e-11 ooccd.diis_size = 7 ooccd.diis_start = 2 ooccd.do_ed_ccd = 0 ooccd.do_qccd = 0 ooccd.energy_convergence = 1e-08 ooccd.hess_threshold = 0.01 ooccd.iterate_ov = 0 ooccd.maxiter = 100 ooccd.preconv_frozen = 0 ooccd.preconv_t2z = 0 ooccd.preconv_t2z_each = 0 ooccd.reset_theta = 15 ooccd.restart = 0 ooccd.saveampl = 0 ooccd.scale_amp = 1 ooccd.solver = diis ooccd.t_convergence = 1e-08 ooccd.theta_convergence = 0.0001 ooccd.theta_grad_convergence = 0.0001 ooccd.theta_grad_threshold = 0.01 ooccd.theta_stepsize = 1 ooccd.turn_on_qccd = 0.01 ooccd.z_convergence = 1e-08 orbitals.canonize = 1 orbitals.do_fno = 0 orbitals.mp2_grad = 0 orbitals.mp2no_guess = 0 orbitals.reorthogonalize_mo = 0 orbitals.restart_no_scf = 0 orbitals.restricted_amplitudes = 1 orbitals.restricted_triples = 0 print_lvl = 1 pt_corr.incl_core_corr = 1 pt_corr.incl_virt_corr = 1 pt_corr.sd_corr_only = 0 refcorr = ccsd solvent_model.cc_solvent = 0 svd.analyze_t2 = 0 svd.d1_d2_diag = 0 svd.energy_decomp = 0 svd.svd_algorithm = 1 svd.svd_decompose_geminals = 0 svd.svd_first_geminal = 0 svd.svd_incl_singles = 1 svd.svd_n_values = 1 svd.svd_plot_geminals = 0 svd.t2_lowrank = 0 test_mode = 0 threads = 1 tmp_maxbuffsz = 200 unrestricted = 1 MOLECULAR PARAMETERS: ORB SYMM INFO: POINT GROUP=D2h NIRREPS = 8 MOL ORB=128 IRREPS = Ag B1g B2g B3g Au B1u B2u B3u ORBSPI = 23 23 9 9 9 9 23 23 DOCC = 3 1 0 0 0 1 2 2 SOCC = 0 0 1 1 0 0 0 0 FDOCC = 1 1 0 0 0 0 1 1 RDOCC = 0 0 0 0 0 0 0 0 AAOCC = 3 1 1 1 0 1 2 2 BAOCC = 3 1 0 0 0 1 2 2 AAVIRT = 19 21 8 8 9 8 20 20 BAVIRT = 19 21 9 9 9 8 20 20 RUOCC = 0 0 0 0 0 0 0 0 FUOCC = 0 0 0 0 0 0 0 0 IRREP MULT TABLE: 0 1 2 3 4 5 6 7 1 0 3 2 5 4 7 6 2 3 0 1 6 7 4 5 3 2 1 0 7 6 5 4 4 5 6 7 0 1 2 3 5 4 7 6 1 0 3 2 6 7 4 5 2 3 0 1 7 6 5 4 3 2 1 0 ORBSYM ALPHA= Ag B3u B2u B1g Ag Ag Ag B1g B2g B3g B1u B2u B2u B3u B3u Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g B2g B2g B2g B2g B2g B2g B2g B2g B3g B3g B3g B3g B3g B3g B3g B3g Au Au Au Au Au Au Au Au Au B1u B1u B1u B1u B1u B1u B1u B1u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u ORBSYM BETA = Ag B3u B2u B1g Ag Ag Ag B1g B1u B2u B2u B3u B3u Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g B2g B2g B2g B2g B2g B2g B2g B2g B2g B3g B3g B3g B3g B3g B3g B3g B3g B3g Au Au Au Au Au Au Au Au Au B1u B1u B1u B1u B1u B1u B1u B1u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u BASIS ORBS = 128 MOL ORBS = 128 NAUXBASIS = 0 FROZEN OCC = 4 FROZEN VIR = 0 CORR ORBS = 124 CORR SP ORBS = 248 NUM ALP ELEC = 15 NUM BET ELEC = 13 NUM ALP EXPL = 11 NUM BET EXPL = 9 NUM SO OCC = 20 NUM SO VIR = 228 NUM RESTR DOCC= 0 NUM RESTR DVIRT= 0 ORBS PER BLCK = 16 RESTRICTED_REF = 0 BLOCKING PARAMETERS: NUM ROCC BLOCKS = 0 NUM AOCC BLOCKS= 7 NUM AVIRT BLOCKS= 12 NUM RVIRT BLOCKS= 0 ORBITALS/BLOCK = 3 1 1 1 1 2 2 3 1 1 2 2 0 0 10 9 11 10 8 8 9 8 10 10 10 10 10 9 11 10 9 9 9 8 10 10 10 10 BIRREP = Ag B1g B2g B3g B1u B2u B3u Ag B1g B1u B2u B3u Ag Ag Ag Ag B1g B1g B2g B3g Au B1u B2u B2u B3u B3u Ag Ag B1g B1g B2g B3g Au B1u B2u B2u B3u B3u EHF = -153.632539215 EMP2 = -154.153013042 Beginning CC iterations Itr|Var|D|Energy |Delta_E|Delta_t|Comments 1| CC|-| -154.165675044|1.3E-02|1.5E-01| 2| CC|-| -154.180701232|1.5E-02|5.7E-02| 3| CC|-| -154.182550102|1.8E-03|2.5E-02| 4| CC|+| -154.184468785|1.9E-03|1.1E-02| 5| CC|+| -154.184994241|5.3E-04|3.3E-03| 6| CC|+| -154.185009883|1.6E-05|9.3E-04| 7| CC|+| -154.185006578|3.3E-06|3.6E-04| 8| CC|+| -154.185008023|1.4E-06|1.0E-04| 9| CC|+| -154.185008462|4.4E-07|4.0E-05| 10| CC|+| -154.185008722|2.6E-07|1.5E-05| 11| CC|+| -154.185008787|6.5E-08|3.8E-06| 12| CC|+| -154.185008804|1.7E-08|1.4E-06| 13| CC|+| -154.185008790|1.4E-08|5.8E-07| 14| CC|+| -154.185008783|7.1E-09|2.3E-07| 15| CC|+| -154.185008778|4.8E-09|9.6E-08| 16| CC|+| -154.185008776|2.0E-09|3.8E-08| 17| CC|+| -154.185008775|6.5E-10|1.4E-08| 18| CC|+| -154.185008775|6.9E-11|6.0E-09| CC calculation converged, 18 iterations Largest T amplitudes Largest singles amplitudes: Value i -> a 0.0353 4( B1u ) B -> 71( B1u ) B -0.0251 4( B1u ) B -> 67( B1u ) B -0.0139 5( B3g ) A -> 52( B3g ) A -0.0123 5( B3g ) A -> 50( B3g ) A 0.0091 2( Ag ) B -> 5( Ag ) B Largest doubles amplitudes: Value i j -> a b 0.0759 5( B3g ) A, 4( B1u ) B -> 57( Au ) A, 40( B2g ) B -0.0744 5( B3g ) A, 4( B1u ) B -> 56( Au ) A, 40( B2g ) B 0.0451 4( B2g ) A, 4( B1u ) B -> 57( Au ) A, 50( B3g ) B -0.0436 4( B2g ) A, 4( B1u ) B -> 57( Au ) A, 49( B3g ) B -0.0419 4( B2g ) A, 4( B1u ) B -> 56( Au ) A, 50( B3g ) B EHF = -153.632539215 EMP2 = -154.153013042 Correlation Energy = -0.552469560 CCSD Total Energy = -154.185008775 CCSD or (V)OO-CCD job: CPU 103.11 s wall 221.81 s DOING EOM-SF-CC(2,3) CALCULATIONS Doubles diagonal is not filtered. Singles guess formation using Slater determinants: State 1: 5 ->162 ( 0.4116) State 2: 4 ->153 ( 0.4783) 2 singly-excited guess vectors generated SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF Ag IRREP PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE: NROOTS = 2 MAX VECTORS = 60 MAXITER = 30 CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06 SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0 PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE: NROOTS = 2 MAX VECTORS = 60 MAXITER = 30 CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06 SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0 Itr|ConvR|ResNormR|NVecs|Comments 0| 0 |1.7E-01 | 2 | 1| 0 |3.8E-02 | 4 | 2| 0 |1.0E-02 | 6 | 3| 0 |2.2E-03 | 8 | 4| 0 |4.0E-04 | 10 | 5| 0 |1.1E-04 | 12 | 6| 0 |3.2E-05 | 14 | 7| 0 |9.6E-06 | 16 | 8| 0 |2.7E-06 | 18 |NSDavidsonRight::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 1.83E-07; ||Res||=1.45E-06 9| 1 |7.3E-07 | 20 |NSDavidsonRight::CalcCorrectionVec(): Warning! Scaled norm for root 1 is too small: 1.53E-07; ||Res||=1.11E-06 10| 2 |3.1E-07 | 21 |Collapse current subspace DAVIDSON ITERATIONS CONVERGED, 10 ITERATIONS Excitation energies, hartree 0 0 -0.010936 1 0.051247 2 lowest LOWSPIN roots of symmetry Ag : Root 1 Conv-d yes Tot Ene= -154.195944302 hartree (Ex Ene -0.2976 eV), U0^2=0.000000, U1^2=0.916985, U2^2=0.078742 ||Res||=3.2E-07 Right U1: Value i -> a 0.6266 4( B2g ) A -> 40( B2g ) B -0.5346 5( B3g ) A -> 49( B3g ) B 0.3985 5( B3g ) A -> 50( B3g ) B -0.2446 4( B2g ) A -> 41( B2g ) B Root 2 Conv-d yes Tot Ene= -154.133761404 hartree (Ex Ene 1.3945 eV), U0^2=0.000000, U1^2=0.907869, U2^2=0.086024 ||Res||=3.0E-07 Right U1: Value i -> a 0.6303 4( B2g ) A -> 40( B2g ) B 0.5734 5( B3g ) A -> 49( B3g ) B -0.3519 5( B3g ) A -> 50( B3g ) B -0.2175 4( B2g ) A -> 41( B2g ) B Singles guess formation using Slater determinants: State 1: 5 ->153 ( 0.3818) State 2: 5 ->154 ( 0.4807) 2 singly-excited guess vectors generated SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF B1g IRREP PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE: NROOTS = 2 MAX VECTORS = 60 MAXITER = 30 CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06 SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0 PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE: NROOTS = 2 MAX VECTORS = 60 MAXITER = 30 CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06 SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0 Itr|ConvR|ResNormR|NVecs|Comments 0| 0 |1.6E-01 | 2 | 1| 0 |2.6E-02 | 4 | 2| 0 |4.1E-03 | 6 | 3| 0 |5.0E-03 | 8 | 4| 0 |3.7E-02 | 10 | 5| 0 |7.8E-03 | 12 | 6| 0 |2.0E-03 | 14 | 7| 0 |7.9E-04 | 16 |NSDavidsonRight::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 2.34E-07; ||Res||=2.18E-06 8| 1 |3.0E-04 | 18 | 9| 1 |8.8E-05 | 19 | 10| 1 |2.6E-05 | 20 | 11| 1 |9.5E-06 | 21 | 12| 1 |4.1E-06 | 22 | 13| 1 |1.7E-06 | 23 |NSDavidsonRight::CalcCorrectionVec(): Warning! Scaled norm for root 1 is too small: 4.78E-07; ||Res||=3.10E-06 14| 1 |6.7E-07 | 24 |NSDavidsonRight::CalcCorrectionVec(): Warning! Scaled norm for root 1 is too small: 1.61E-07; ||Res||=1.07E-06 15| 2 |3.1E-07 | 25 |Collapse current subspace DAVIDSON ITERATIONS CONVERGED, 15 ITERATIONS Excitation energies, hartree 0 0 -0.064738 1 0.083255 2 lowest LOWSPIN roots of symmetry B1g : Root 1 Conv-d yes Tot Ene= -154.249747153 hartree (Ex Ene -1.7616 eV), U0^2=0.000000, U1^2=0.925503, U2^2=0.069184 ||Res||=2.7E-07 Right U1: Value i -> a 0.8742 5( B3g ) A -> 40( B2g ) B -0.3265 5( B3g ) A -> 41( B2g ) B -0.1278 4( B2g ) A -> 49( B3g ) B 0.1153 4( B2g ) A -> 50( B3g ) B Root 2 Conv-d yes Tot Ene= -154.101753817 hartree (Ex Ene 2.2655 eV), U0^2=0.000000, U1^2=0.852586, U2^2=0.136814 ||Res||=3.4E-07 Right U1: Value i -> a -0.7274 4( B2g ) A -> 49( B3g ) B 0.5220 4( B2g ) A -> 50( B3g ) B -0.1570 5( B3g ) A -> 40( B2g ) B -0.0860 4( B2g ) A -> 52( B3g ) B EOM(2,3) CPU 87551.95 s wall 316796.17 s CCMAN JOB: ALL CPU 87655.54 s wall 317018.47 s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -11.261 -11.260 -11.259 -11.259 -1.192 -0.708 -0.552 -0.720 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 3 Ag 4 Ag 2 B1g -0.343 -0.240 -0.564 -0.855 -0.465 -0.951 -0.566 1 B2g 1 B3g 1 B1u 2 B2u 3 B2u 2 B3u 3 B3u -- Virtual -- 0.037 0.123 0.142 0.177 0.319 0.421 0.468 0.527 5 Ag 6 Ag 7 Ag 8 Ag 9 Ag 10 Ag 11 Ag 12 Ag 0.637 0.726 1.182 1.285 1.351 1.579 1.622 1.731 13 Ag 14 Ag 15 Ag 16 Ag 17 Ag 18 Ag 19 Ag 20 Ag 2.179 2.481 2.771 0.058 0.159 0.192 0.332 0.361 21 Ag 22 Ag 23 Ag 3 B1g 4 B1g 5 B1g 6 B1g 7 B1g 0.431 0.603 0.691 0.704 0.843 0.999 1.141 1.296 8 B1g 9 B1g 10 B1g 11 B1g 12 B1g 13 B1g 14 B1g 15 B1g 1.676 1.788 2.116 2.239 2.635 3.013 3.454 4.434 16 B1g 17 B1g 18 B1g 19 B1g 20 B1g 21 B1g 22 B1g 23 B1g 0.140 0.448 0.619 0.829 1.051 1.699 1.827 2.264 2 B2g 3 B2g 4 B2g 5 B2g 6 B2g 7 B2g 8 B2g 9 B2g 0.148 0.454 0.623 0.862 1.045 1.753 1.905 2.373 2 B3g 3 B3g 4 B3g 5 B3g 6 B3g 7 B3g 8 B3g 9 B3g 0.132 0.213 0.517 0.835 0.888 1.372 1.919 2.246 1 Au 2 Au 3 Au 4 Au 5 Au 6 Au 7 Au 8 Au 2.700 0.116 0.383 0.471 0.689 0.820 1.419 1.476 9 Au 2 B1u 3 B1u 4 B1u 5 B1u 6 B1u 7 B1u 8 B1u 2.034 0.043 0.132 0.168 0.265 0.356 0.428 0.577 9 B1u 4 B2u 5 B2u 6 B2u 7 B2u 8 B2u 9 B2u 10 B2u 0.603 0.691 0.769 1.049 1.113 1.517 1.653 1.846 11 B2u 12 B2u 13 B2u 14 B2u 15 B2u 16 B2u 17 B2u 18 B2u 2.137 2.346 2.726 2.755 3.653 0.043 0.131 0.167 19 B2u 20 B2u 21 B2u 22 B2u 23 B2u 4 B3u 5 B3u 6 B3u 0.245 0.285 0.411 0.514 0.573 0.636 0.762 0.968 7 B3u 8 B3u 9 B3u 10 B3u 11 B3u 12 B3u 13 B3u 14 B3u 1.153 1.502 1.598 1.822 1.962 2.202 2.732 2.885 15 B3u 16 B3u 17 B3u 18 B3u 19 B3u 20 B3u 21 B3u 22 B3u 3.587 23 B3u Beta MOs, Unrestricted -- Occupied -- -11.249 -11.249 -11.248 -11.248 -1.144 -0.695 -0.534 -0.693 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 3 Ag 4 Ag 2 B1g -0.382 -0.807 -0.453 -0.893 -0.556 1 B1u 2 B2u 3 B2u 2 B3u 3 B3u -- Virtual -- 0.038 0.124 0.145 0.180 0.324 0.422 0.480 0.533 5 Ag 6 Ag 7 Ag 8 Ag 9 Ag 10 Ag 11 Ag 12 Ag 0.639 0.728 1.194 1.290 1.365 1.592 1.629 1.749 13 Ag 14 Ag 15 Ag 16 Ag 17 Ag 18 Ag 19 Ag 20 Ag 2.191 2.494 2.774 0.058 0.161 0.192 0.336 0.375 21 Ag 22 Ag 23 Ag 3 B1g 4 B1g 5 B1g 6 B1g 7 B1g 0.434 0.616 0.707 0.715 0.851 1.007 1.160 1.301 8 B1g 9 B1g 10 B1g 11 B1g 12 B1g 13 B1g 14 B1g 15 B1g 1.679 1.794 2.120 2.262 2.639 3.018 3.465 4.444 16 B1g 17 B1g 18 B1g 19 B1g 20 B1g 21 B1g 22 B1g 23 B1g 0.047 0.164 0.461 0.645 0.857 1.090 1.731 1.863 1 B2g 2 B2g 3 B2g 4 B2g 5 B2g 6 B2g 7 B2g 8 B2g 2.284 0.092 0.199 0.466 0.655 0.887 1.091 1.781 9 B2g 1 B3g 2 B3g 3 B3g 4 B3g 5 B3g 6 B3g 7 B3g 1.935 2.394 0.158 0.330 0.551 0.844 0.927 1.397 8 B3g 9 B3g 1 Au 2 Au 3 Au 4 Au 5 Au 6 Au 1.940 2.283 2.722 0.124 0.394 0.508 0.705 0.875 7 Au 8 Au 9 Au 2 B1u 3 B1u 4 B1u 5 B1u 6 B1u 1.462 1.510 2.046 0.044 0.134 0.169 0.272 0.367 7 B1u 8 B1u 9 B1u 4 B2u 5 B2u 6 B2u 7 B2u 8 B2u 0.431 0.581 0.626 0.703 0.777 1.056 1.122 1.521 9 B2u 10 B2u 11 B2u 12 B2u 13 B2u 14 B2u 15 B2u 16 B2u 1.668 1.872 2.143 2.351 2.738 2.762 3.663 0.044 17 B2u 18 B2u 19 B2u 20 B2u 21 B2u 22 B2u 23 B2u 4 B3u 0.133 0.169 0.250 0.303 0.415 0.526 0.580 0.651 5 B3u 6 B3u 7 B3u 8 B3u 9 B3u 10 B3u 11 B3u 12 B3u 0.768 0.972 1.161 1.509 1.615 1.849 1.965 2.208 13 B3u 14 B3u 15 B3u 16 B3u 17 B3u 18 B3u 19 B3u 20 B3u 2.738 2.898 3.601 21 B3u 22 B3u 23 B3u -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C 0.205349 0.579517 2 C 0.205349 0.579517 3 C 0.205349 0.579517 4 C 0.205349 0.579517 5 H -0.205349 -0.079517 6 H -0.205349 -0.079517 7 H -0.205349 -0.079517 8 H -0.205349 -0.079517 -------------------------------------------------------- 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 -20.7234 XY -0.0000 YY -22.7866 XZ 0.0000 YZ 0.0000 ZZ -28.1376 Octopole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0000 XYY 0.0000 YYY -0.0000 XXZ 0.0000 XYZ -0.0000 YYZ 0.0000 XZZ 0.0000 YZZ -0.0000 ZZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -134.1328 XXXY 0.0000 XXYY -32.2292 XYYY -0.0000 YYYY -117.2622 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -33.1365 XYZZ -0.0000 YYZZ -30.7357 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.8925 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\SunFeb723:38:492021SunFeb723:38:492021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\HF=-153.632539\\@ Total job time: 317024.89s(wall), 87661.68s(cpu) Sun Feb 7 23:38:49 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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