Running Job 1 of 1 AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp qchem AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp_31785.0 /mnt/beegfs/tmpdir/qchem31785/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp_31785.0 /mnt/beegfs/tmpdir/qchem31785/ 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 Jan 28 13:58:53 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem31785// 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-CAM-B3LYP $end $molecule 0 3 C -1.47868321 -1.27004715 0.00000000 C 1.47868321 -1.27004715 0.00000000 C -1.47868321 1.27004715 0.00000000 C 1.47868321 1.27004715 0.00000000 H -2.91448237 -2.70994518 -0.00000000 H 2.91448237 -2.70994518 0.00000000 H -2.91448237 2.70994518 0.00000000 H 2.91448237 2.70994518 -0.00000000 $end $rem JOBTYPE = sp METHOD = CAM-B3LYP BASIS = aug-cc-pVQZ SCF_CONVERGENCE = 9 THRESH = 12 MAX_SCF_CYCLES = 100 MAX_CIS_CYCLES = 100 SPIN_FLIP = TRUE UNRESTRICTED = TRUE CIS_N_ROOTS = 10 CIS_SINGLETS = TRUE CIS_TRIPLETS = TRUE SCF_GUESS = CORE RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 1.4786832100 1.2700471500 -0.0000000000 2 C -1.4786832100 1.2700471500 0.0000000000 3 C 1.4786832100 -1.2700471500 -0.0000000000 4 C -1.4786832100 -1.2700471500 0.0000000000 5 H 2.9144823700 2.7099451800 -0.0000000000 6 H -2.9144823700 2.7099451800 0.0000000000 7 H 2.9144823700 -2.7099451800 -0.0000000000 8 H -2.9144823700 -2.7099451800 0.0000000000 ---------------------------------------------------------------- Molecular Point Group D2h NOp = 8 Largest Abelian Subgroup D2h NOp = 8 Nuclear Repulsion Energy = 52.30311973 hartrees There are 15 alpha and 13 beta electrons Requested basis set is aug-cc-pVQZ There are 136 shells and 504 basis functions 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) 2.957366 C ( 3) 2.540094 3.898473 C ( 4) 3.898473 2.540094 2.957366 H ( 5) 2.033427 4.623117 4.231059 5.927921 H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965 H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400 H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890 H ( 7) H ( 8) 5.828965 A cutoff of 1.0D-12 yielded 7720 shell pairs There are 105568 function pairs ( 171016 Cartesian) Smallest overlap matrix eigenvalue = 3.74E-05 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000080 hartrees Guess MOs from core Hamiltonian diagonalization ----------------------------------------------------------------------- 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 ----------------------------------------------------------------------- Exchange: 0.1900 Hartree-Fock + 0.3500 B88 + 0.4600 muB88 + LR-HF Correlation: 0.1900 VWN5 + 0.8100 LYP Using SG-1 standard quadrature grid A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -125.8553427316 1.91e-02 2 -129.6801735928 5.26e-03 3 -145.4875783591 5.93e-03 4 -150.2632443811 3.13e-03 5 -152.6962619099 1.26e-03 6 -153.3152433276 3.09e-04 7 -153.3587085779 1.23e-04 8 -153.3757279597 8.18e-05 9 -153.3857196038 7.06e-05 10 -153.3967043428 5.13e-05 11 -153.4042171953 2.23e-05 12 -153.4044349719 5.97e-06 13 -153.4045037489 1.67e-06 14 -153.4045068887 6.87e-07 15 -153.4045075264 4.77e-07 16 -153.4045077884 3.41e-07 17 -153.4045079999 6.32e-08 18 -153.4045080067 3.99e-08 19 -153.4045080096 1.41e-08 20 -153.4045080099 2.87e-09 21 -153.4045080100 9.70e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1609.16s wall 1611.00s = 4.289909747 SCF energy in the final basis set = -153.4045080100 Total energy in the final basis set = -153.4045080100 Spin-flip DFT calculation will be performed CIS energy converged when residual is below 10e- 6 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 10 0.002987 0.000374 2 0 10 0.001305 0.000211 3 0 10 0.000504 0.000085 4 0 10 0.000471 0.000284 5 1 9 0.001138 0.000738 6 1 9 0.000310 0.000233 7 4 6 0.000518 0.000401 8 6 4 0.000326 0.000271 9 8 2 0.000107 0.000090 10 8 2 0.000029 0.000021 11 8 2 0.000009 0.000006 12 9 1 0.000004 0.000001 13 10 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 0.4947 Total energy for state 1: -153.38632652 au : 3.1165 D( 10) --> V( 6) amplitude = -0.2559 D( 12) --> S( 2) amplitude = -0.3371 S( 2) --> S( 1) amplitude = 0.8921 alpha Excited state 2: excitation energy (eV) = 0.9143 Total energy for state 2: -153.37090983 au : 4.0490 D( 13) --> V( 6) amplitude = 0.1648 S( 1) --> S( 1) amplitude = 0.9732 alpha Excited state 3: excitation energy (eV) = 1.1326 Total energy for state 3: -153.36288454 au : 3.6815 D( 9) --> V( 6) amplitude = -0.1659 D( 13) --> S( 1) amplitude = 0.9524 S( 1) --> V( 6) amplitude = 0.1634 alpha Excited state 4: excitation energy (eV) = 1.2153 Total energy for state 4: -153.35984649 au : 3.0954 D( 12) --> S( 1) amplitude = 0.8007 S( 2) --> S( 2) amplitude = -0.5758 alpha Excited state 5: excitation energy (eV) = 1.3062 Total energy for state 5: -153.35650563 au : 2.4459 D( 10) --> V( 4) amplitude = -0.3664 D( 12) --> V( 7) amplitude = -0.3306 S( 2) --> V( 1) amplitude = 0.8484 alpha Excited state 6: excitation energy (eV) = 1.4204 Total energy for state 6: -153.35230752 au : 5.6250 D( 10) --> V( 1) amplitude = -0.5872 D( 12) --> V( 3) amplitude = 0.5650 S( 2) --> V( 4) amplitude = 0.5517 alpha Excited state 7: excitation energy (eV) = 1.4702 Total energy for state 7: -153.35047887 au : 2.5212 D( 10) --> V( 3) amplitude = -0.4844 D( 12) --> V( 1) amplitude = 0.7336 S( 2) --> V( 7) amplitude = -0.4357 alpha Excited state 8: excitation energy (eV) = 1.7247 Total energy for state 8: -153.34112552 au : 2.4639 D( 10) --> V( 7) amplitude = 0.3936 D( 12) --> V( 4) amplitude = 0.4755 S( 2) --> V( 3) amplitude = 0.7693 alpha Excited state 9: excitation energy (eV) = 1.7945 Total energy for state 9: -153.33856212 au : 3.9631 D( 13) --> V( 2) amplitude = 0.1835 S( 1) --> S( 2) amplitude = 0.9598 alpha Excited state 10: excitation energy (eV) = 1.7996 Total energy for state 10: -153.33837220 au : 2.9084 D( 10) --> V( 2) amplitude = -0.3640 D( 12) --> S( 1) amplitude = 0.5086 D( 12) --> V( 5) amplitude = -0.2453 S( 2) --> S( 2) amplitude = 0.7050 alpha S( 2) --> V( 8) amplitude = 0.1726 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 11052.80s System time 0.00s Wall time 11067.78s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -10.430 -10.430 -10.430 -10.430 -0.707 -0.684 -0.659 -0.634 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g -0.370 -0.348 -0.341 -0.319 -0.307 -0.302 -0.296 3 Ag 1 B1u 3 B3u 1 B2g 3 B2u 4 Ag 1 B3g -- Virtual -- -0.186 -0.168 -0.138 -0.106 -0.062 -0.052 -0.036 -0.023 1 Au 3 B1g 4 B3u 4 B2u 4 B1g 5 Ag 5 B3u 5 B2u -0.010 0.033 0.039 0.040 0.049 0.059 0.066 0.070 5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 2 B1u 7 Ag 7 B2u 0.072 0.075 0.075 0.091 0.093 0.109 0.126 0.129 7 B3u 2 B2g 2 B3g 8 Ag 2 Au 7 B1g 9 Ag 8 B3u 0.134 0.136 0.159 0.177 0.181 0.190 0.194 0.194 8 B1g 8 B2u 3 B1u 9 B3u 9 B2u 3 B3g 4 B1u 3 B2g 0.200 0.203 0.204 0.206 0.231 0.232 0.240 0.246 10 Ag 10 B2u 9 B1g 10 B3u 11 B2u 11 B3u 11 Ag 3 Au 0.247 0.253 0.254 0.254 0.255 0.257 0.262 0.270 10 B1g 12 Ag 5 B1u 4 B3g 12 B2u 4 B2g 11 B1g 12 B3u 0.281 0.302 0.333 0.337 0.348 0.348 0.349 0.349 13 Ag 4 Au 14 Ag 5 Au 13 B2u 12 B1g 6 B1u 5 B2g 0.350 0.352 0.374 0.379 0.386 0.391 0.403 0.419 5 B3g 13 B3u 13 B1g 14 B3u 6 B2g 15 Ag 6 B3g 14 B2u 0.443 0.468 0.475 0.476 0.499 0.511 0.532 0.532 14 B1g 16 Ag 15 B2u 17 Ag 15 B3u 15 B1g 18 Ag 16 B2u 0.533 0.551 0.564 0.566 0.569 0.574 0.574 0.586 16 B3u 16 B1g 17 B2u 7 B1u 6 Au 17 B3u 8 B1u 19 Ag 0.592 0.606 0.609 0.616 0.620 0.620 0.622 0.624 18 B2u 19 B2u 18 B3u 7 B2g 17 B1g 7 B3g 19 B3u 20 Ag 0.625 0.642 0.642 0.662 0.663 0.682 0.685 0.687 9 B1u 10 B1u 21 Ag 8 B2g 8 B3g 22 Ag 7 Au 9 B2g 0.694 0.706 0.709 0.712 0.717 0.719 0.726 0.729 9 B3g 11 B1u 23 Ag 8 Au 20 B2u 18 B1g 10 B2g 20 B3u 0.730 0.732 0.739 0.741 0.763 0.766 0.769 0.770 21 B2u 21 B3u 9 Au 10 B3g 10 Au 12 B1u 24 Ag 22 B3u 0.772 0.785 0.803 0.804 0.807 0.814 0.818 0.827 19 B1g 23 B3u 20 B1g 22 B2u 21 B1g 11 B2g 25 Ag 11 B3g 0.830 0.844 0.846 0.852 0.867 0.879 0.889 0.893 23 B2u 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g 22 B1g 25 B3u 0.894 0.897 0.926 0.931 0.945 0.958 0.963 0.981 13 B1u 23 B1g 27 Ag 25 B2u 11 Au 26 B3u 24 B1g 26 B2u 1.008 1.018 1.036 1.038 1.045 1.051 1.063 1.106 28 Ag 12 Au 14 B1u 13 B2g 27 B2u 25 B1g 27 B3u 13 B3g 1.120 1.165 1.179 1.191 1.200 1.205 1.215 1.219 26 B1g 13 Au 28 B3u 14 B2g 14 B3g 29 Ag 27 B1g 28 B2u 1.291 1.325 1.331 1.332 1.353 1.365 1.374 1.379 30 Ag 15 B1u 29 B2u 29 B3u 28 B1g 15 B2g 14 Au 30 B2u 1.382 1.396 1.422 1.423 1.478 1.485 1.485 1.486 15 B3g 30 B3u 31 Ag 29 B1g 30 B1g 16 B1u 31 B3u 15 Au 1.493 1.502 1.506 1.520 1.538 1.545 1.546 1.549 31 B2u 16 B3g 16 B2g 32 Ag 33 Ag 32 B3u 16 Au 31 B1g 1.576 1.596 1.612 1.617 1.638 1.641 1.706 1.708 32 B2u 33 B3u 17 B1u 32 B1g 34 Ag 33 B2u 17 B2g 34 B3u 1.709 1.716 1.742 1.779 1.793 1.799 1.822 1.842 17 B3g 35 Ag 33 B1g 18 B1u 17 Au 34 B2u 36 Ag 35 B2u 1.844 1.848 1.852 1.853 1.858 1.883 1.883 1.883 35 B3u 19 B1u 34 B1g 18 B3g 18 B2g 37 Ag 36 B2u 36 B3u 1.891 1.898 1.908 1.910 1.913 1.915 1.936 1.938 18 Au 38 Ag 37 B2u 35 B1g 37 B3u 20 B1u 19 B2g 38 B3u 1.944 1.962 1.969 1.973 1.981 1.991 2.003 2.012 39 Ag 21 B1u 36 B1g 37 B1g 19 B3g 40 Ag 22 B1u 38 B2u 2.020 2.024 2.029 2.045 2.052 2.070 2.091 2.099 41 Ag 20 B2g 21 B2g 42 Ag 20 B3g 19 Au 21 B3g 39 B3u 2.100 2.102 2.115 2.117 2.120 2.139 2.149 2.153 20 Au 39 B2u 43 Ag 23 B1u 40 B3u 22 B2g 44 Ag 24 B1u 2.158 2.166 2.169 2.176 2.177 2.178 2.181 2.197 23 B2g 38 B1g 45 Ag 40 B2u 41 B3u 22 B3g 42 B3u 43 B3u 2.211 2.212 2.217 2.221 2.228 2.231 2.237 2.252 25 B1u 23 B3g 39 B1g 21 Au 41 B2u 42 B2u 40 B1g 24 B2g 2.252 2.272 2.275 2.286 2.288 2.299 2.299 2.309 44 B3u 46 Ag 43 B2u 41 B1g 22 Au 24 B3g 26 B1u 47 Ag 2.315 2.317 2.326 2.343 2.346 2.356 2.367 2.381 25 B2g 44 B2u 42 B1g 23 Au 27 B1u 25 B3g 45 B3u 45 B2u 2.384 2.386 2.389 2.405 2.417 2.433 2.440 2.448 43 B1g 26 B2g 46 B3u 24 Au 48 Ag 26 B3g 47 B3u 25 Au 2.465 2.473 2.473 2.481 2.496 2.497 2.506 2.509 26 Au 46 B2u 28 B1u 27 B2g 47 B2u 44 B1g 27 B3g 48 B3u 2.519 2.549 2.555 2.566 2.583 2.591 2.629 2.668 45 B1g 49 Ag 48 B2u 46 B1g 29 B1u 47 B1g 28 B2g 50 Ag 2.678 2.701 2.705 2.707 2.721 2.729 2.747 2.765 29 B2g 27 Au 49 B3u 28 B3g 49 B2u 48 B1g 51 Ag 49 B1g 2.765 2.783 2.812 2.872 2.886 2.925 2.940 2.944 50 B2u 28 Au 50 B3u 51 B3u 29 B3g 51 B2u 52 Ag 29 Au 2.978 2.989 3.004 3.017 3.025 3.074 3.086 3.087 52 B2u 50 B1g 30 B1u 51 B1g 30 B2g 52 B3u 53 Ag 52 B1g 3.122 3.128 3.138 3.171 3.209 3.235 3.349 3.357 30 B3g 53 B3u 53 B2u 54 Ag 30 Au 54 B3u 53 B1g 54 B2u 3.443 3.480 3.519 3.549 3.778 5.348 5.373 5.392 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u 31 B2g 31 B3g 5.450 5.478 5.578 5.594 5.605 5.620 5.661 5.666 56 Ag 31 Au 56 B3u 56 B2u 32 B1u 57 Ag 32 B3g 33 B1u 5.680 5.704 5.704 5.712 5.713 5.726 5.739 5.750 58 Ag 32 B2g 57 B3u 58 B3u 57 B2u 56 B1g 59 Ag 58 B2u 5.769 5.775 5.783 5.784 5.789 5.795 5.800 5.815 34 B1u 57 B1g 33 B3g 32 Au 60 Ag 33 B2g 59 B3u 35 B1u 5.821 5.825 5.842 5.848 5.850 5.852 5.867 5.896 60 B3u 58 B1g 33 Au 61 Ag 34 B3g 59 B2u 34 B2g 35 B2g 5.897 5.903 5.920 5.933 5.948 5.958 5.998 6.016 59 B1g 60 B2u 35 B3g 60 B1g 62 Ag 34 Au 61 B2u 36 B1u 6.021 6.068 6.082 6.083 6.090 6.092 6.101 6.135 61 B3u 63 Ag 62 B2u 35 Au 36 B2g 36 B3g 37 B1u 62 B3u 6.143 6.156 6.158 6.177 6.183 6.187 6.187 6.192 61 B1g 38 B1u 64 Ag 63 B2u 37 B2g 63 B3u 38 B2g 37 B3g 6.203 6.213 6.214 6.221 6.229 6.235 6.244 6.247 36 Au 64 B3u 39 B1u 62 B1g 65 Ag 38 B3g 37 Au 39 B2g 6.258 6.258 6.269 6.278 6.293 6.295 6.310 6.310 40 B1u 38 Au 66 Ag 64 B2u 63 B1g 65 B2u 39 B3g 40 B2g 6.319 6.345 6.376 6.385 6.400 6.401 6.403 6.408 65 B3u 64 B1g 39 Au 66 B3u 40 B3g 67 Ag 65 B1g 41 B1u 6.408 6.411 6.412 6.413 6.419 6.421 6.425 6.426 68 Ag 67 B3u 41 B2g 66 B2u 40 Au 68 B3u 67 B2u 66 B1g 6.442 6.457 6.461 6.474 6.479 6.488 6.503 6.507 41 B3g 69 Ag 41 Au 67 B1g 68 B2u 42 B1u 70 Ag 69 B3u 6.508 6.513 6.515 6.525 6.548 6.570 6.571 6.599 42 B2g 69 B2u 42 B3g 70 B2u 42 Au 68 B1g 43 B1u 70 B3u 6.603 6.610 6.624 6.658 6.664 6.677 6.716 6.717 43 B2g 43 B3g 71 Ag 71 B3u 69 B1g 43 Au 71 B2u 70 B1g 6.722 6.844 6.912 6.913 6.937 6.974 6.999 7.017 72 Ag 72 B3u 71 B1g 72 B2u 73 Ag 72 B1g 73 B3u 73 B2u 7.170 7.480 7.527 7.530 7.564 7.877 7.936 7.946 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u 44 B2g 75 Ag 7.948 7.996 8.016 8.023 8.101 8.228 8.240 8.241 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u 45 B2g 76 Ag 8.241 8.252 8.259 8.267 8.310 8.331 8.372 8.392 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag 77 B3u 77 B2u 8.407 8.431 8.439 8.449 8.478 8.479 8.480 8.511 46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 46 Au 78 B3u 78 B2u 8.563 9.051 9.055 9.065 9.181 20.218 20.346 20.494 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag 80 B2u 80 B3u 20.605 80 B1g Beta MOs, Unrestricted -- Occupied -- -10.412 -10.412 -10.412 -10.412 -0.641 -0.617 -0.590 -0.565 1 B3u 1 Ag 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g -0.397 -0.387 -0.376 -0.361 -0.267 3 Ag 3 B3u 3 B2u 3 B1g 4 Ag -- Virtual -- -0.125 -0.095 -0.089 -0.078 -0.063 -0.047 -0.031 -0.027 4 B3u 4 B2u 1 B1u 5 Ag 1 B2g 1 B3g 5 B3u 4 B1g -0.026 0.000 0.018 0.023 0.030 0.032 0.046 0.067 1 Au 5 B2u 5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 7 Ag 0.068 0.075 0.075 0.082 0.082 0.092 0.096 0.110 2 B1u 7 B2u 7 B3u 2 B2g 2 B3g 8 Ag 2 Au 7 B1g 0.122 0.125 0.125 0.131 0.157 0.169 0.173 0.186 9 Ag 8 B1g 8 B3u 8 B2u 3 B1u 9 B3u 9 B2u 3 B3g 0.190 0.195 0.196 0.200 0.203 0.207 0.234 0.235 3 B2g 10 Ag 4 B1u 10 B2u 10 B3u 9 B1g 11 Ag 11 B2u 0.235 0.240 0.243 0.253 0.255 0.257 0.260 0.262 11 B3u 3 Au 10 B1g 12 B2u 12 Ag 11 B1g 4 B3g 4 B2g 0.262 0.269 0.285 0.312 0.339 0.342 0.343 0.351 5 B1u 12 B3u 13 Ag 4 Au 5 Au 12 B1g 14 Ag 13 B2u 0.354 0.356 0.356 0.374 0.375 0.383 0.402 0.408 13 B3u 5 B3g 5 B2g 6 B1u 13 B1g 14 B3u 15 Ag 6 B2g 0.420 0.421 0.448 0.449 0.460 0.477 0.481 0.503 14 B2u 6 B3g 16 Ag 14 B1g 15 B2u 17 Ag 15 B3u 15 B1g 0.531 0.535 0.538 0.543 0.566 0.573 0.577 0.582 18 Ag 16 B3u 16 B2u 16 B1g 17 B2u 7 B1u 17 B3u 6 Au 0.585 0.594 0.595 0.598 0.604 0.616 0.618 0.621 8 B1u 18 B2u 19 Ag 19 B2u 18 B3u 7 B2g 7 B3g 17 B1g 0.626 0.626 0.626 0.643 0.645 0.647 0.651 0.672 9 B1u 20 Ag 19 B3u 21 Ag 10 B1u 8 B3g 8 B2g 7 Au 0.694 0.696 0.698 0.706 0.706 0.712 0.715 0.716 22 Ag 11 B1u 9 B2g 20 B2u 9 B3g 23 Ag 8 Au 18 B1g 0.722 0.733 0.736 0.736 0.745 0.751 0.758 0.761 20 B3u 21 B2u 21 B3u 10 B2g 9 Au 10 B3g 24 Ag 19 B1g 0.766 0.775 0.776 0.803 0.805 0.809 0.815 0.820 12 B1u 22 B3u 10 Au 23 B3u 20 B1g 21 B1g 11 B2g 22 B2u 0.821 0.830 0.834 0.846 0.846 0.851 0.876 0.887 25 Ag 11 B3g 23 B2u 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g 0.895 0.896 0.899 0.902 0.933 0.941 0.949 0.963 22 B1g 25 B3u 23 B1g 13 B1u 27 Ag 25 B2u 11 Au 26 B3u 0.963 0.976 1.006 1.034 1.038 1.039 1.048 1.049 24 B1g 26 B2u 28 Ag 12 Au 14 B1u 27 B2u 13 B2g 25 B1g 1.055 1.124 1.124 1.181 1.192 1.196 1.197 1.204 27 B3u 13 B3g 26 B1g 13 Au 14 B2g 28 B3u 14 B3g 29 Ag 1.232 1.234 1.277 1.330 1.330 1.350 1.354 1.370 27 B1g 28 B2u 30 Ag 29 B3u 29 B2u 28 B1g 30 B2u 15 B1u 1.374 1.377 1.408 1.425 1.428 1.433 1.478 1.479 14 Au 30 B3u 15 B2g 31 Ag 15 B3g 29 B1g 16 B1u 31 B3u 1.480 1.486 1.494 1.500 1.505 1.513 1.538 1.541 30 B1g 31 B2u 16 B3g 16 B2g 32 Ag 15 Au 33 Ag 32 B3u 1.542 1.552 1.574 1.598 1.600 1.610 1.631 1.636 31 B1g 16 Au 32 B2u 33 B3u 32 B1g 17 B1u 34 Ag 33 B2u 1.703 1.707 1.709 1.709 1.744 1.790 1.791 1.817 17 B2g 35 Ag 17 B3g 34 B3u 33 B1g 18 B1u 17 Au 34 B2u 1.829 1.834 1.835 1.843 1.849 1.856 1.868 1.875 36 Ag 35 B2u 35 B3u 34 B1g 18 B3g 18 B2g 19 B1u 36 B2u 1.878 1.880 1.884 1.903 1.906 1.908 1.909 1.933 36 B3u 37 Ag 18 Au 37 B2u 35 B1g 38 Ag 37 B3u 20 B1u 1.947 1.952 1.957 1.959 1.969 1.989 1.991 2.000 38 B3u 19 B2g 39 Ag 36 B1g 37 B1g 21 B1u 40 Ag 19 B3g 2.021 2.034 2.035 2.051 2.066 2.078 2.085 2.104 38 B2u 41 Ag 22 B1u 20 B2g 21 B2g 42 Ag 20 B3g 19 Au 2.119 2.120 2.126 2.127 2.128 2.131 2.133 2.156 21 B3g 39 B3u 23 B1u 43 Ag 20 Au 39 B2u 40 B3u 22 B2g 2.163 2.175 2.176 2.179 2.183 2.185 2.186 2.193 24 B1u 38 B1g 44 Ag 40 B2u 45 Ag 22 B3g 23 B2g 41 B3u 2.199 2.209 2.231 2.233 2.234 2.238 2.244 2.248 42 B3u 43 B3u 23 B3g 25 B1u 39 B1g 41 B2u 21 Au 42 B2u 2.255 2.256 2.269 2.274 2.275 2.297 2.303 2.303 40 B1g 24 B2g 44 B3u 43 B2u 46 Ag 24 B3g 41 B1g 26 B1u 2.309 2.316 2.318 2.322 2.340 2.344 2.350 2.353 47 Ag 22 Au 44 B2u 25 B2g 23 Au 27 B1u 42 B1g 45 B3u 2.367 2.371 2.375 2.377 2.380 2.389 2.391 2.422 25 B3g 45 B2u 26 B2g 48 Ag 24 Au 43 B1g 46 B3u 47 B3u 2.433 2.449 2.470 2.479 2.481 2.488 2.493 2.495 26 B3g 25 Au 44 B1g 28 B1u 46 B2u 26 Au 27 B2g 48 B3u 2.500 2.512 2.529 2.531 2.548 2.549 2.563 2.578 47 B2u 27 B3g 29 B1u 45 B1g 49 Ag 48 B2u 46 B1g 47 B1g 2.625 2.654 2.660 2.663 2.708 2.709 2.717 2.720 28 B2g 29 B2g 50 Ag 28 B3g 51 Ag 49 B3u 49 B2u 27 Au 2.725 2.733 2.758 2.779 2.783 2.870 2.901 2.904 48 B1g 28 Au 49 B1g 50 B2u 50 B3u 51 B3u 51 B2u 29 B3g 2.948 2.963 2.966 2.986 2.990 3.006 3.030 3.089 52 Ag 50 B1g 29 Au 30 B1u 52 B2u 30 B2g 51 B1g 52 B3u 3.091 3.110 3.113 3.114 3.115 3.145 3.207 3.232 53 Ag 53 B2u 53 B3u 30 B3g 52 B1g 54 Ag 30 Au 54 B3u 3.324 3.344 3.418 3.460 3.518 3.536 3.773 5.404 53 B1g 54 B2u 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u 5.429 5.448 5.472 5.534 5.600 5.630 5.646 5.659 31 B2g 31 B3g 56 Ag 31 Au 56 B3u 56 B2u 32 B1u 57 Ag 5.707 5.708 5.720 5.743 5.743 5.746 5.751 5.753 32 B3g 33 B1u 58 Ag 57 B3u 32 B2g 57 B2u 58 B3u 56 B1g 5.791 5.792 5.815 5.824 5.825 5.826 5.829 5.851 58 B2u 59 Ag 57 B1g 34 B1u 60 Ag 32 Au 33 B3g 59 B3u 5.852 5.858 5.862 5.864 5.875 5.898 5.899 5.903 33 B2g 35 B1u 60 B3u 58 B1g 61 Ag 33 Au 34 B3g 59 B2u 5.910 5.936 5.939 5.950 5.970 5.978 5.979 6.008 34 B2g 35 B2g 60 B2u 59 B1g 35 B3g 60 B1g 62 Ag 34 Au 6.034 6.062 6.073 6.117 6.121 6.123 6.150 6.157 61 B2u 61 B3u 36 B1u 63 Ag 35 Au 62 B2u 36 B3g 36 B2g 6.166 6.177 6.188 6.210 6.211 6.227 6.231 6.237 62 B3u 37 B1u 61 B1g 64 Ag 38 B1u 63 B2u 63 B3u 37 B2g 6.246 6.253 6.254 6.254 6.255 6.267 6.271 6.277 37 B3g 36 Au 38 B2g 64 B3u 62 B1g 65 Ag 39 B1u 66 Ag 6.284 6.292 6.295 6.300 6.302 6.305 6.314 6.322 38 B3g 37 Au 39 B2g 63 B1g 64 B2u 38 Au 40 B1u 65 B2u 6.327 6.332 6.334 6.338 6.338 6.338 6.345 6.351 65 B3u 67 Ag 41 B1u 40 B2g 66 B3u 39 B3g 66 B2u 64 B1g 6.356 6.358 6.358 6.373 6.393 6.397 6.405 6.410 41 B2g 40 B3g 39 Au 65 B1g 68 Ag 40 Au 66 B1g 67 B3u 6.413 6.414 6.416 6.441 6.443 6.446 6.451 6.461 67 B2u 68 B3u 42 B1u 42 B2g 69 Ag 69 B3u 41 B3g 68 B2u 6.476 6.484 6.490 6.492 6.507 6.509 6.515 6.533 67 B1g 42 B3g 41 Au 69 B2u 70 Ag 43 B1u 42 Au 68 B1g 6.535 6.555 6.564 6.600 6.603 6.635 6.652 6.667 70 B2u 43 B2g 43 B3g 71 Ag 70 B3u 69 B1g 43 Au 71 B3u 6.694 6.739 6.742 6.859 6.901 6.920 6.936 6.985 71 B2u 70 B1g 72 Ag 72 B3u 73 Ag 71 B1g 72 B2u 73 B3u 7.006 7.006 7.167 7.308 7.352 7.356 7.389 7.744 73 B2u 72 B1g 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u 7.803 7.813 7.815 7.864 7.884 7.891 7.971 8.114 44 B2g 75 Ag 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u 8.126 8.127 8.128 8.138 8.145 8.153 8.196 8.210 45 B2g 76 Ag 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag 8.253 8.273 8.298 8.322 8.329 8.339 8.364 8.371 77 B3u 77 B2u 46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 46 Au 8.371 8.402 8.456 8.945 8.950 8.959 9.080 20.241 78 B3u 78 B2u 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag 20.368 20.517 20.628 80 B2u 80 B3u 80 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.048898 1.210424 2 C -0.048898 1.210424 3 C -0.048898 1.210424 4 C -0.048898 1.210424 5 H 0.048898 -0.710424 6 H 0.048898 -0.710424 7 H 0.048898 -0.710424 8 H 0.048898 -0.710424 -------------------------------------------------------- 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 -26.2163 XY 0.0000 YY -27.2843 XZ 0.0000 YZ 0.0000 ZZ -32.1712 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 -600.9897 XXXY 0.0000 XXYY -139.4722 XYYY -0.0000 YYYY -485.5007 XXXZ -0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -119.5082 XYZZ -0.0000 YYZZ -98.3995 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -44.2872 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\ThuJan2817:30:152021ThuJan2817:30:152021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\\@ Total job time: 12681.83s(wall), 12664.59s(cpu) Thu Jan 28 17:30:15 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************