Running Job 1 of 1 cbutadiene_rect_sf_cam_b3lyp.inp qchem cbutadiene_rect_sf_cam_b3lyp.inp_27249.0 /mnt/beegfs/tmpdir/qchem27249/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_cam_b3lyp.inp_27249.0 /mnt/beegfs/tmpdir/qchem27249/ 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 Feb 23 08:23:25 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem27249// 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 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 = CAM-B3LYP BASIS = CC-PVTZ PURECART = 2222 SCF_CONVERGENCE = 9 THRESH = 12 MAX_SCF_CYCLES = 500 MAX_CIS_CYCLES = 500 SPIN_FLIP = TRUE UNRESTRICTED = TRUE N_FROZEN_CORE = 0 CIS_N_ROOTS = 20 CIS_SINGLETS = 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 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) 1.566000 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-12 yielded 2050 shell pairs There are 20280 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 ----------------------------------------------------------------------- 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 -39.6080643619 2.23e-02 2 -341.1311255826 3.47e+00 3 -340.1216276170 3.47e+00 4 -339.7838206977 3.47e+00 5 -340.4374181545 3.47e+00 6 -339.9295340114 3.47e+00 7 -341.7856889121 3.47e+00 8 -341.9512189539 3.47e+00 9 -341.8917202326 3.47e+00 10 -344.8744481450 3.47e+00 11 -344.0386604062 3.47e+00 12 -345.1320252932 3.47e+00 13 -345.0765649124 3.47e+00 14 -335.5233900683 3.47e+00 15 -337.7260825286 3.46e+00 16 -336.6449706965 3.47e+00 17 -23.8405685031 1.55e-01 18 -145.7419332630 3.57e-02 19 -147.0404199252 1.68e-02 20 -151.8228589606 1.12e-02 21 -154.5508728413 1.25e-03 22 -154.5945005744 2.71e-04 23 -154.5957558131 4.07e-05 24 -154.5958079278 9.32e-06 25 -154.5958114292 2.41e-06 26 -154.5958116537 6.45e-07 27 -154.5958116820 2.07e-07 28 -154.5958116900 3.45e-08 29 -154.5958116895 5.08e-09 30 -154.5958116893 5.41e-10 Convergence criterion met --------------------------------------- SCF time: CPU 85.97s wall 87.00s = 2.005560789 SCF energy in the final basis set = -154.5958116893 Total energy in the final basis set = -154.5958116893 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 20 0.009842 0.000599 2 0 20 0.001484 0.000288 3 0 20 0.000376 0.000083 4 4 16 0.000150 0.000037 5 12 8 0.000934 0.000868 6 17 3 0.000251 0.000233 7 18 2 0.000059 0.000052 8 19 1 0.000013 0.000008 9 19 1 0.000007 0.000001 10 20 0 0.000006 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.8728 Total energy for state 1: -154.62788799 au : 0.0133 S( 2) --> S( 1) amplitude = 0.9942 alpha Excited state 2: excitation energy (eV) = 0.9177 Total energy for state 2: -154.56208570 au : 1.9977 S( 1) --> S( 1) amplitude = 0.6514 alpha S( 2) --> S( 2) amplitude = 0.7558 alpha Excited state 3: excitation energy (eV) = 1.5061 Total energy for state 3: -154.54046195 au : 0.0213 S( 1) --> S( 1) amplitude = 0.7564 alpha S( 2) --> S( 2) amplitude = -0.6520 alpha Excited state 4: excitation energy (eV) = 3.3649 Total energy for state 4: -154.47215386 au : 0.0206 S( 1) --> S( 2) amplitude = 0.9914 alpha Excited state 5: excitation energy (eV) = 4.0934 Total energy for state 5: -154.44538343 au : 1.0113 D( 13) --> S( 1) amplitude = 0.9929 Excited state 6: excitation energy (eV) = 4.9619 Total energy for state 6: -154.41346507 au : 1.0087 S( 2) --> V( 2) amplitude = 0.9198 alpha S( 2) --> V( 6) amplitude = -0.3695 alpha Excited state 7: excitation energy (eV) = 5.1413 Total energy for state 7: -154.40687108 au : 1.0057 D( 11) --> S( 1) amplitude = -0.5820 S( 2) --> V( 5) amplitude = 0.8071 alpha Excited state 8: excitation energy (eV) = 5.1507 Total energy for state 8: -154.40652606 au : 1.0087 S( 2) --> V( 1) amplitude = 0.9921 alpha Excited state 9: excitation energy (eV) = 5.6969 Total energy for state 9: -154.38645592 au : 1.0103 S( 2) --> V( 3) amplitude = 0.9867 alpha Excited state 10: excitation energy (eV) = 5.9239 Total energy for state 10: -154.37811332 au : 1.0125 D( 12) --> S( 1) amplitude = 0.3899 S( 2) --> V( 4) amplitude = 0.8999 alpha Excited state 11: excitation energy (eV) = 5.9827 Total energy for state 11: -154.37595082 au : 1.0146 D( 12) --> S( 1) amplitude = 0.9135 S( 2) --> V( 4) amplitude = -0.3854 alpha Excited state 12: excitation energy (eV) = 6.0360 Total energy for state 12: -154.37399107 au : 1.0118 D( 10) --> S( 1) amplitude = -0.4126 D( 13) --> S( 2) amplitude = 0.9056 Excited state 13: excitation energy (eV) = 6.4529 Total energy for state 13: -154.35867140 au : 1.0090 D( 10) --> S( 1) amplitude = 0.9050 D( 13) --> S( 2) amplitude = 0.4132 Excited state 14: excitation energy (eV) = 6.4598 Total energy for state 14: -154.35841928 au : 1.0054 D( 11) --> S( 1) amplitude = 0.8096 S( 2) --> V( 5) amplitude = 0.5840 alpha Excited state 15: excitation energy (eV) = 6.5657 Total energy for state 15: -154.35452488 au : 1.0091 S( 2) --> V( 2) amplitude = 0.3705 alpha S( 2) --> V( 6) amplitude = 0.9123 alpha Excited state 16: excitation energy (eV) = 7.1308 Total energy for state 16: -154.33375785 au : 1.0108 S( 1) --> V( 2) amplitude = 0.9108 alpha S( 1) --> V( 6) amplitude = -0.3877 alpha Excited state 17: excitation energy (eV) = 7.3932 Total energy for state 17: -154.32411788 au : 1.0124 S( 1) --> V( 1) amplitude = 0.9807 alpha Excited state 18: excitation energy (eV) = 7.5571 Total energy for state 18: -154.31809507 au : 1.0078 S( 2) --> V( 7) amplitude = 0.9906 alpha Excited state 19: excitation energy (eV) = 7.9862 Total energy for state 19: -154.30232252 au : 1.0116 S( 1) --> V( 3) amplitude = 0.9814 alpha Excited state 20: excitation energy (eV) = 8.0400 Total energy for state 20: -154.30034628 au : 1.0172 D( 12) --> S( 2) amplitude = -0.9862 --------------------------------------------------- SETman timing summary (seconds) CPU time 182.30s System time 0.00s Wall time 185.11s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -10.269 -10.268 -10.268 -10.268 -0.967 -0.769 -0.696 -0.596 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.594 -0.470 -0.466 -0.465 -0.387 -0.288 -0.204 2 B1g 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g -- Virtual -- 0.088 0.101 0.104 0.120 0.123 0.172 0.218 0.243 1 Au 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u 0.282 0.297 0.306 0.340 0.357 0.384 0.385 0.401 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 2 B3g 5 B1g 6 B2u 0.408 0.455 0.460 0.489 0.490 0.498 0.522 0.567 8 Ag 2 Au 7 B3u 9 Ag 8 B3u 7 B2u 6 B1g 7 B1g 0.576 0.582 0.668 0.715 0.756 0.761 0.774 0.802 8 B2u 3 B1u 4 B1u 9 B3u 3 B3g 9 B2u 3 B2g 8 B1g 0.893 0.934 0.950 0.971 0.994 1.020 1.034 1.047 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u 1.057 1.073 1.103 1.143 1.163 1.199 1.218 1.241 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u 1.296 1.329 1.334 1.355 1.357 1.365 1.372 1.453 4 Au 11 B1g 14 Ag 5 B2g 13 B3u 13 B2u 5 B3g 12 B1g 1.480 1.589 1.607 1.628 1.649 1.692 1.763 1.797 5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g 14 B2u 6 B2g 1.874 1.893 1.992 2.160 2.193 2.346 2.389 2.410 6 B3g 16 Ag 17 Ag 15 B2u 15 B3u 16 B3u 7 B1u 18 Ag 2.424 2.427 2.428 2.476 2.531 2.571 2.584 2.657 15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u 17 B3u 17 B2u 2.669 2.710 2.758 2.765 2.782 2.791 2.939 2.941 7 B2g 7 B3g 18 B2u 20 Ag 16 B1g 18 B3u 21 Ag 19 B2u 2.962 2.968 3.002 3.023 3.024 3.033 3.061 3.106 17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u 3.117 3.152 3.181 3.201 3.204 3.210 3.240 3.249 7 Au 11 B1u 18 B1g 9 B3g 8 Au 20 B2u 10 B3g 10 B2g 3.325 3.340 3.362 3.394 3.429 3.473 3.512 3.526 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 24 Ag 11 B2g 3.542 3.549 3.600 3.613 3.639 3.650 3.651 3.654 22 B2u 9 Au 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au 3.666 3.758 3.812 3.864 3.868 3.876 3.928 3.939 23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u 3.996 4.010 4.012 4.040 4.057 4.089 4.093 4.219 12 B3g 11 Au 25 B2u 26 Ag 23 B1g 13 B3g 13 B2g 27 Ag 4.224 4.248 4.345 4.395 4.434 4.464 4.465 4.525 14 B2g 12 Au 24 B1g 26 B3u 26 B2u 27 B3u 28 Ag 25 B1g 4.595 4.732 4.749 4.757 4.837 4.882 4.910 4.919 14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u 30 Ag 28 B3u 4.942 4.981 5.070 5.100 5.113 5.172 5.185 5.220 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g 14 Au 28 B1g 5.264 5.331 5.727 5.738 5.760 5.775 6.087 6.228 29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u 31 B3u 33 Ag 6.362 6.373 6.817 7.017 7.643 7.673 7.807 8.196 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u 8.335 8.393 8.461 9.444 9.595 11.478 14.694 19.544 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u 29.620 35 B1g Beta MOs, Unrestricted -- Occupied -- -10.261 -10.261 -10.260 -10.260 -0.944 -0.741 -0.672 -0.588 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.579 -0.462 -0.453 -0.378 -0.378 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u -- Virtual -- -0.059 0.012 0.103 0.110 0.123 0.127 0.166 0.179 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 1 Au 5 B3u 0.225 0.245 0.284 0.312 0.313 0.354 0.380 0.399 6 Ag 5 B2u 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g 0.408 0.412 0.417 0.467 0.484 0.494 0.495 0.506 8 Ag 2 B3g 6 B2u 7 B3u 2 Au 9 Ag 8 B3u 7 B2u 0.528 0.574 0.584 0.606 0.701 0.718 0.765 0.773 6 B1g 7 B1g 8 B2u 3 B1u 4 B1u 9 B3u 9 B2u 3 B3g 0.791 0.819 0.898 0.939 0.959 0.977 1.000 1.043 3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au 1.043 1.051 1.068 1.095 1.108 1.147 1.177 1.203 4 B2g 10 B3u 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 1.220 1.254 1.317 1.335 1.342 1.362 1.370 1.373 10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 13 B2u 5 B2g 1.390 1.465 1.504 1.595 1.612 1.654 1.659 1.697 5 B3g 12 B1g 5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g 1.778 1.826 1.900 1.904 2.008 2.164 2.202 2.360 14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u 2.412 2.422 2.436 2.453 2.462 2.492 2.545 2.592 7 B1u 18 Ag 15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u 2.600 2.663 2.696 2.734 2.770 2.778 2.796 2.801 17 B3u 17 B2u 7 B2g 7 B3g 20 Ag 18 B2u 16 B1g 18 B3u 2.951 2.971 2.973 2.987 3.024 3.038 3.041 3.051 19 B2u 17 B1g 21 Ag 19 B3u 8 B3g 22 Ag 8 B2g 10 B1u 3.089 3.134 3.144 3.170 3.188 3.224 3.228 3.234 9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au 3.260 3.267 3.330 3.367 3.377 3.408 3.436 3.480 10 B3g 10 B2g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 3.517 3.548 3.550 3.556 3.619 3.633 3.653 3.671 24 Ag 22 B2u 11 B2g 9 Au 25 Ag 12 B1u 23 B2u 21 B1g 3.671 3.671 3.675 3.761 3.826 3.871 3.877 3.889 10 Au 11 B3g 23 B3u 24 B3u 13 B1u 22 B1g 24 B2u 12 B2g 3.933 3.945 4.012 4.026 4.032 4.040 4.061 4.104 14 B1u 25 B3u 12 B3g 25 B2u 11 Au 26 Ag 23 B1g 13 B2g 4.106 4.227 4.241 4.265 4.349 4.396 4.434 4.470 13 B3g 27 Ag 14 B2g 12 Au 24 B1g 26 B3u 26 B2u 28 Ag 4.473 4.526 4.622 4.760 4.764 4.765 4.852 4.883 27 B3u 25 B1g 14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u 4.920 4.921 4.968 4.985 5.074 5.102 5.129 5.187 30 Ag 28 B3u 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g 5.208 5.232 5.269 5.334 5.731 5.741 5.777 5.780 14 Au 28 B1g 29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u 6.098 6.233 6.366 6.384 6.823 7.023 7.651 7.690 31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 7.816 8.211 8.341 8.410 8.476 9.452 9.602 11.485 31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 14.703 19.550 29.629 35 B3u 35 B2u 35 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.159298 0.513201 2 C -0.159298 0.513201 3 C -0.159298 0.513201 4 C -0.159298 0.513201 5 H 0.159298 -0.013201 6 H 0.159298 -0.013201 7 H 0.159298 -0.013201 8 H 0.159298 -0.013201 -------------------------------------------------------- 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 -20.8553 XY 0.0000 YY -22.5570 XZ -0.0000 YZ 0.0000 ZZ -27.0790 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 -135.1984 XXXY -0.0000 XXYY -32.7406 XYYY 0.0000 YYYY -115.5712 XXXZ -0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -32.0165 XYZZ -0.0000 YYZZ -28.5219 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -32.6941 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueFeb2308:27:572021TueFeb2308:27:572021\0\\#,ProcedureUnspecified,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\\\@ Total job time: 271.76s(wall), 268.52s(cpu) Tue Feb 23 08:27:57 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************