Running Job 1 of 1 cbutadiene_square_sf_cam_b3lyp.inp qchem cbutadiene_square_sf_cam_b3lyp.inp_27063.0 /mnt/beegfs/tmpdir/qchem27063/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_cam_b3lyp.inp_27063.0 /mnt/beegfs/tmpdir/qchem27063/ 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 08:22:03 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem27063// 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 cc C 2 cc 1 ccc C 3 cc 2 ccc 1 dihc H 1 hc 2 hcc 3 dihh H 2 hc 3 hcc 4 dihh H 3 hc 4 hcc 1 dihh H 4 hc 1 hcc 2 dihh cc 1.439000 ccc 90.000 ccc 90.000 dihc 0.000 hc 1.073000 hcc 135.000 dihh 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 CIS_N_ROOTS = 20 CIS_SINGLETS = TRUE RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 1.0175266581 -0.0000000000 -0.0000000000 2 C -0.0000000000 1.0175266581 0.0000000000 3 C -1.0175266581 0.0000000000 0.0000000000 4 C -0.0000000000 -1.0175266581 -0.0000000000 5 H 2.0905266581 -0.0000000000 -0.0000000000 6 H -0.0000000000 2.0905266581 -0.0000000000 7 H -2.0905266581 -0.0000000000 0.0000000000 8 H 0.0000000000 -2.0905266581 -0.0000000000 ---------------------------------------------------------------- Molecular Point Group D4h NOp = 16 Largest Abelian Subgroup D2h NOp = 8 Nuclear Repulsion Energy = 99.49319151 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) 1.439000 C ( 3) 2.035053 1.439000 C ( 4) 1.439000 2.035053 1.439000 H ( 5) 1.073000 2.325008 3.108053 2.325008 H ( 6) 2.325008 1.073000 2.325008 3.108053 2.956451 H ( 7) 3.108053 2.325008 1.073000 2.325008 4.181053 2.956451 H ( 8) 2.325008 3.108053 2.325008 1.073000 2.956451 4.181053 H ( 7) H ( 8) 2.956451 A cutoff of 1.0D-12 yielded 2054 shell pairs There are 20304 function pairs Smallest overlap matrix eigenvalue = 3.56E-05 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000023 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 -39.4123028969 2.16e-02 2 -446.2006625555 2.72e+00 3 -441.0605269512 2.72e+00 4 -441.4962586389 2.72e+00 5 -440.3236850489 2.72e+00 6 -438.0106603094 2.72e+00 7 -428.6750842426 2.72e+00 8 -429.8692355434 2.72e+00 9 -419.8410597881 2.72e+00 10 -411.7009598710 2.72e+00 11 -411.9678742295 2.72e+00 12 -400.1088375752 2.71e+00 13 -407.8950998667 2.71e+00 14 -408.4985228733 2.71e+00 15 -402.3218323623 2.71e+00 16 -399.5575683825 2.71e+00 17 126.3190210371 1.30e-01 18 -7306.5639942355 2.52e+01 19 407.3020384710 1.99e+00 20 603.3640133840 2.35e+00 21 724.3314057407 2.82e+00 22 -105.5477296538 6.68e-02 23 -119.4237986869 5.74e-02 24 -116.6885522667 6.30e-02 25 -115.3871194117 5.95e-02 26 -132.9294659529 4.39e-02 27 -222.5007371491 6.86e-01 28 -221.7003232266 6.66e-01 29 -243.0424600081 7.05e-01 30 -212.8078144434 3.41e-01 31 3142.9009810082 1.27e+01 32 3279.7475689524 1.23e+01 33 3495.3630361943 9.64e+00 34 -7764.5917249756 2.10e+01 35 -5898.7989720479 1.90e+01 36 -6213.7963142885 2.19e+01 37 -27824.8670324635 1.40e+02 38 -3143.8758066093 1.88e+01 39 -1289.0470498449 3.65e+00 40 -19424.0072540778 1.08e+02 41 -8674.6049069959 3.70e+01 42 137.2489616130 1.09e+00 43 69.1984112505 1.09e+00 44 -164.3845609973 6.18e-01 45 -110.1174129430 2.30e+00 46 45.4910970944 1.95e-01 47 -59028.0934329574 1.29e+02 48 -203568.5991487706 3.42e+02 49 -112569.2753962744 1.95e+02 50 1805.0184839541 1.48e+01 51 -208450.5149388188 3.97e+02 52 -164527.0042603818 3.30e+02 53 -165825.0382692662 3.33e+02 54 -168979.6763598159 3.46e+02 55 4338.1486466152 1.29e+01 56 4760.0488161033 1.32e+01 57 5163.8891362043 1.02e+01 58 81198.4687704102 1.08e+02 59 -1671.0397501451 6.76e+00 60 497.9151999302 4.15e+00 61 -1001.8108073285 2.58e+00 62 5001.6841280622 1.04e+01 63 51674.7520017186 1.07e+02 64 80.2655848219 4.14e-01 65 -98.0292258134 9.67e-01 66 -257.4222671064 1.72e+00 67 -194.4863182313 3.18e-01 68 -77.5049260683 1.47e-01 69 9637.2367211785 2.15e+02 70 -89319.9445929924 7.74e+02 71 7748.3760009807 3.32e+01 72 2388.2069004934 1.24e+01 73 4854.4265638129 2.06e+01 74 4505.2476502460 2.21e+01 75 612.7513019800 1.12e+02 76 -110.0281823242 4.83e-02 77 -168.3775330080 9.09e-01 78 -95.8453342599 5.34e-01 79 -121.0705451759 6.26e-01 80 -131.8779454644 6.74e-01 81 -157.9028999775 7.99e-01 82 -238.9105092846 1.14e+00 83 -240.2478042272 1.15e+00 84 -226.8788291887 1.11e+00 85 98.4537070958 5.05e-01 86 -197.8553552615 9.06e-01 87 -288.5732325814 1.21e+00 88 -275.2790709777 1.11e+00 89 -291.1654386624 1.16e+00 90 -165.3335019430 6.61e-01 91 -105.4491942955 3.23e-01 92 -186.8028889796 5.98e-01 93 -10190.2221556254 1.24e+02 94 -19441.1129669745 1.55e+02 95 -1031.6760194112 4.78e+00 96 -1242.2244678655 5.74e+00 97 -2482.2551877766 4.09e+00 98 -1472.4939651735 2.63e+00 99 -1368.2751658898 2.44e+00 100 -3593.8814630666 5.73e+00 101 -289.9062373192 4.84e-01 102 -247.7250990298 3.40e-01 103 -1238.4399541470 4.60e+00 104 -1194.9012122295 4.52e+00 105 -201.4445324555 2.04e-01 106 -535429.2854689615 1.22e+03 107 -135.2199130861 1.83e+00 108 737775.3066596958 1.36e+03 109 707303.4224272289 1.62e+03 110 738828.2098603486 1.65e+03 111 -44.9820305462 1.01e-01 112 -54.7074471646 1.78e-01 113 14953.0741673489 4.32e+01 114 -6583.3744255755 1.06e+02 115 -9929.0944895802 1.07e+02 116 9067.8689316504 7.67e+01 117 16688.4302585782 4.95e+01 118 -4341.0526248091 1.09e+01 119 12445.1974820742 4.63e+01 120 11596.6870227502 2.70e+01 121 -101.4600060884 8.21e-02 122 1208.0087454645 2.34e+00 123 -128.1095798940 5.07e-02 124 -39.0065778183 4.15e-01 125 -106.8431298032 2.46e-01 126 -108.4112157585 2.66e-01 127 -110.1693928728 2.53e-01 128 -105.6841189335 2.46e-01 129 -103.4775571303 2.43e-01 130 -111.0426666005 2.34e-01 131 -106.4225990168 2.30e-01 132 -100.0282001420 2.46e-01 133 -100.4854926780 2.45e-01 134 -106.7988931157 2.38e-01 135 -107.4354177875 2.30e-01 136 -153.7114858092 1.34e-02 137 -154.4660529456 3.07e-03 138 -154.5523273332 2.04e-03 139 -154.6307277382 1.05e-04 140 -154.6307963170 2.33e-05 141 -154.6307677060 6.85e-06 142 -154.6307482284 7.40e-07 143 -154.6307490402 2.48e-07 144 -154.6307492774 6.49e-08 145 -154.6307492609 1.06e-08 146 -154.6307492674 1.85e-09 147 -154.6307492659 3.00e-10 Convergence criterion met --------------------------------------- SCF time: CPU 347.79s wall 349.00s = 2.005466057 SCF energy in the final basis set = -154.6307492659 Total energy in the final basis set = -154.6307492659 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 0.010184 0.000682 2 0 20 0.002479 0.000528 3 0 20 0.000641 0.000147 4 4 16 0.000116 0.000017 5 10 10 0.000026 0.000004 6 20 0 0.000007 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 0.9129 Total energy for state 1: -154.59720217 au : 0.0217 S( 1) --> S( 1) amplitude = 0.7029 alpha S( 2) --> S( 2) amplitude = 0.7029 alpha Excited state 2: excitation energy (eV) = 0.9251 Total energy for state 2: -154.59675272 au : 2.0086 S( 1) --> S( 1) amplitude = -0.7055 alpha S( 2) --> S( 2) amplitude = 0.7055 alpha Excited state 3: excitation energy (eV) = 1.5078 Total energy for state 3: -154.57533929 au : 0.0099 S( 1) --> S( 2) amplitude = 0.7061 alpha S( 2) --> S( 1) amplitude = -0.7061 alpha Excited state 4: excitation energy (eV) = 1.5895 Total energy for state 4: -154.57233639 au : 0.0087 S( 1) --> S( 2) amplitude = 0.7063 alpha S( 2) --> S( 1) amplitude = 0.7063 alpha Excited state 5: excitation energy (eV) = 6.1680 Total energy for state 5: -154.40407897 au : 1.0118 S( 2) --> V( 1) amplitude = 0.9690 alpha S( 2) --> V( 4) amplitude = 0.2113 alpha Excited state 6: excitation energy (eV) = 6.1680 Total energy for state 6: -154.40407897 au : 1.0118 S( 1) --> V( 1) amplitude = 0.9690 alpha S( 1) --> V( 4) amplitude = -0.2113 alpha Excited state 7: excitation energy (eV) = 6.1827 Total energy for state 7: -154.40353825 au : 1.0126 D( 12) --> S( 1) amplitude = 0.7034 D( 13) --> S( 2) amplitude = 0.7034 Excited state 8: excitation energy (eV) = 6.1892 Total energy for state 8: -154.40330005 au : 1.0056 D( 10) --> S( 1) amplitude = 0.5844 S( 1) --> V( 5) amplitude = 0.8046 alpha Excited state 9: excitation energy (eV) = 6.1892 Total energy for state 9: -154.40330005 au : 1.0056 D( 10) --> S( 2) amplitude = 0.5844 S( 2) --> V( 5) amplitude = 0.8046 alpha Excited state 10: excitation energy (eV) = 6.2268 Total energy for state 10: -154.40191893 au : 1.0136 D( 12) --> S( 1) amplitude = -0.7026 D( 13) --> S( 2) amplitude = 0.7026 Excited state 11: excitation energy (eV) = 6.4468 Total energy for state 11: -154.39383470 au : 1.0159 S( 1) --> V( 2) amplitude = 0.6959 alpha S( 2) --> V( 3) amplitude = 0.6959 alpha Excited state 12: excitation energy (eV) = 6.4915 Total energy for state 12: -154.39219046 au : 1.0128 S( 1) --> V( 2) amplitude = 0.6971 alpha S( 2) --> V( 3) amplitude = -0.6971 alpha Excited state 13: excitation energy (eV) = 6.5036 Total energy for state 13: -154.39174726 au : 1.0174 D( 12) --> S( 2) amplitude = 0.6903 D( 13) --> S( 1) amplitude = -0.6903 Excited state 14: excitation energy (eV) = 6.5057 Total energy for state 14: -154.39166953 au : 1.0082 D( 12) --> S( 2) amplitude = 0.7034 D( 13) --> S( 1) amplitude = 0.7034 Excited state 15: excitation energy (eV) = 6.6820 Total energy for state 15: -154.38519113 au : 1.0071 S( 1) --> V( 3) amplitude = 0.6857 alpha S( 1) --> V( 7) amplitude = -0.1634 alpha S( 2) --> V( 2) amplitude = 0.6857 alpha S( 2) --> V( 6) amplitude = -0.1634 alpha Excited state 16: excitation energy (eV) = 6.7240 Total energy for state 16: -154.38364779 au : 1.0069 S( 1) --> V( 3) amplitude = -0.6785 alpha S( 2) --> V( 2) amplitude = 0.6785 alpha Excited state 17: excitation energy (eV) = 7.0671 Total energy for state 17: -154.37103952 au : 1.0162 D( 11) --> S( 2) amplitude = 0.9766 S( 1) --> V( 4) amplitude = 0.1754 alpha Excited state 18: excitation energy (eV) = 7.0671 Total energy for state 18: -154.37103952 au : 1.0162 D( 11) --> S( 1) amplitude = 0.9766 S( 2) --> V( 4) amplitude = 0.1754 alpha Excited state 19: excitation energy (eV) = 7.1518 Total energy for state 19: -154.36792476 au : 1.0087 D( 11) --> S( 2) amplitude = -0.1792 S( 1) --> V( 1) amplitude = 0.2166 alpha S( 1) --> V( 4) amplitude = 0.9527 alpha Excited state 20: excitation energy (eV) = 7.1518 Total energy for state 20: -154.36792476 au : 1.0087 D( 11) --> S( 1) amplitude = -0.1792 S( 2) --> V( 1) amplitude = -0.2166 alpha S( 2) --> V( 4) amplitude = 0.9527 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 139.65s System time 0.00s Wall time 141.54s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -10.265 -10.265 -10.265 -10.265 -0.972 -0.730 -0.730 -0.596 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g -0.592 -0.467 -0.465 -0.430 -0.430 -0.244 -0.244 2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg -- Virtual -- 0.091 0.101 0.115 0.115 0.125 0.217 0.217 0.217 1 B2u 4 A1g 4 Eu 4 Eu 3 B1g 5 A1g 5 Eu 5 Eu 0.284 0.297 0.325 0.370 0.370 0.373 0.373 0.384 2 B2g 2 A2u 1 A2g 2 Eg 2 Eg 6 Eu 6 Eu 4 B1g 0.405 0.456 0.489 0.489 0.489 0.518 0.518 0.524 6 A1g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g 0.571 0.605 0.650 0.739 0.739 0.768 0.768 0.802 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg 3 Eg 6 B1g 0.892 0.947 0.958 0.969 1.035 1.035 1.040 1.053 7 B1g 8 A1g 9 A1g 3 B2g 10 Eu 10 Eu 3 B2u 4 Eg 1.053 1.059 1.115 1.115 1.198 1.198 1.203 1.214 4 Eg 4 A2u 11 Eu 11 Eu 12 Eu 12 Eu 4 B2g 3 A2g 1.307 1.328 1.329 1.363 1.363 1.368 1.368 1.456 1 A1u 10 A1g 8 B1g 13 Eu 13 Eu 5 Eg 5 Eg 9 B1g 1.474 1.616 1.635 1.638 1.650 1.720 1.720 1.838 4 B2u 11 A1g 5 A2u 10 B1g 4 A2g 14 Eu 14 Eu 6 Eg 1.838 1.900 2.005 2.186 2.186 2.423 2.423 2.431 6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 2 B1u 6 A2u 11 B1g 2.433 2.433 2.438 2.442 2.516 2.539 2.627 2.627 16 Eu 16 Eu 13 A1g 5 B2u 7 A2u 6 B2g 17 Eu 17 Eu 2.686 2.686 2.799 2.799 2.811 2.851 2.913 2.925 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g 14 A1g 5 A2g 2.937 2.937 2.982 3.040 3.040 3.063 3.129 3.131 19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u 3 B1u 9 Eg 3.131 3.155 3.185 3.185 3.191 3.198 3.232 3.232 9 Eg 6 B2u 20 Eu 20 Eu 2 A1u 13 B1g 10 Eg 10 Eg 3.307 3.350 3.366 3.429 3.429 3.547 3.554 3.554 16 A1g 6 A2g 14 B1g 21 Eu 21 Eu 8 B2g 22 Eu 22 Eu 3.578 3.603 3.616 3.616 3.621 3.636 3.636 3.652 3 A1u 9 A2u 11 Eg 11 Eg 17 A1g 23 Eu 23 Eu 7 B2u 3.672 3.816 3.816 3.822 3.866 3.919 3.933 3.933 15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u 12 Eg 12 Eg 3.962 3.962 4.016 4.045 4.078 4.092 4.092 4.216 25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg 13 Eg 18 A1g 4.296 4.363 4.407 4.407 4.409 4.409 4.483 4.523 9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg 19 A1g 8 A2g 4.693 4.699 4.699 4.746 4.851 4.865 4.916 4.916 4 A1u 27 Eu 27 Eu 11 A2u 20 A1g 10 B2g 28 Eu 28 Eu 5.003 5.009 5.113 5.153 5.153 5.193 5.193 5.230 18 B1g 21 A1g 19 B1g 15 Eg 15 Eg 29 Eu 29 Eu 10 B2u 5.233 5.306 5.750 5.750 5.782 5.789 6.267 6.376 9 A2g 11 B2g 30 Eu 30 Eu 20 B1g 11 B2u 22 A1g 10 A2g 6.385 6.385 6.964 6.964 7.619 7.858 8.019 8.019 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g 33 Eu 33 Eu 8.293 8.293 8.506 9.481 9.510 11.518 16.964 16.964 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g 35 Eu 35 Eu 29.790 24 B1g Beta MOs, Unrestricted -- Occupied -- -10.258 -10.257 -10.257 -10.257 -0.949 -0.703 -0.703 -0.588 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g -0.577 -0.454 -0.422 -0.422 -0.380 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u -- Virtual -- -0.021 -0.021 0.103 0.118 0.118 0.129 0.169 0.222 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 5 Eu 0.222 0.224 0.286 0.312 0.329 0.390 0.390 0.396 5 Eu 5 A1g 2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 2 Eg 0.396 0.401 0.405 0.486 0.494 0.496 0.496 0.523 2 Eg 4 B1g 6 A1g 2 B2u 7 A1g 7 Eu 7 Eu 8 Eu 0.523 0.531 0.577 0.626 0.686 0.742 0.742 0.785 8 Eu 5 B1g 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg 0.785 0.820 0.897 0.952 0.970 0.973 1.040 1.040 3 Eg 6 B1g 7 B1g 8 A1g 3 B2g 9 A1g 10 Eu 10 Eu 1.048 1.070 1.075 1.075 1.119 1.119 1.205 1.212 3 B2u 4 A2u 4 Eg 4 Eg 11 Eu 11 Eu 4 B2g 12 Eu 1.212 1.216 1.328 1.335 1.337 1.368 1.368 1.387 12 Eu 3 A2g 1 A1u 8 B1g 10 A1g 13 Eu 13 Eu 5 Eg 1.387 1.468 1.498 1.621 1.644 1.654 1.661 1.731 5 Eg 9 B1g 4 B2u 11 A1g 10 B1g 4 A2g 5 A2u 14 Eu 1.731 1.868 1.868 1.906 2.024 2.193 2.193 2.442 14 Eu 6 Eg 6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 11 B1g 2.447 2.448 2.449 2.449 2.451 2.476 2.534 2.551 2 B1u 13 A1g 16 Eu 16 Eu 6 A2u 5 B2u 7 A2u 6 B2g 2.636 2.636 2.712 2.712 2.813 2.813 2.831 2.853 17 Eu 17 Eu 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g 2.930 2.940 2.955 2.955 3.001 3.062 3.062 3.088 5 A2g 14 A1g 19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u 3.148 3.153 3.153 3.180 3.205 3.210 3.210 3.225 3 B1u 9 Eg 9 Eg 6 B2u 13 B1g 20 Eu 20 Eu 2 A1u 3.252 3.252 3.312 3.379 3.381 3.436 3.436 3.551 10 Eg 10 Eg 16 A1g 14 B1g 6 A2g 21 Eu 21 Eu 8 B2g 3.565 3.565 3.583 3.625 3.636 3.639 3.639 3.642 22 Eu 22 Eu 3 A1u 17 A1g 9 A2u 11 Eg 11 Eg 23 Eu 3.642 3.669 3.693 3.818 3.818 3.838 3.867 3.921 23 Eu 7 B2u 15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u 3.954 3.954 3.972 3.972 4.038 4.045 4.082 4.106 12 Eg 12 Eg 25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg 4.106 4.224 4.317 4.366 4.407 4.407 4.432 4.432 13 Eg 18 A1g 9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg 4.487 4.525 4.710 4.710 4.719 4.761 4.857 4.879 19 A1g 8 A2g 27 Eu 27 Eu 4 A1u 11 A2u 20 A1g 10 B2g 4.917 4.917 5.012 5.028 5.125 5.169 5.169 5.197 28 Eu 28 Eu 21 A1g 18 B1g 19 B1g 15 Eg 15 Eg 29 Eu 5.197 5.240 5.253 5.308 5.755 5.755 5.785 5.806 29 Eu 9 A2g 10 B2u 11 B2g 30 Eu 30 Eu 20 B1g 11 B2u 6.273 6.380 6.396 6.396 6.970 6.970 7.636 7.867 22 A1g 10 A2g 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g 8.026 8.026 8.309 8.309 8.522 9.489 9.516 11.525 33 Eu 33 Eu 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g 16.972 16.972 29.798 35 Eu 35 Eu 24 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.160223 0.513010 2 C -0.160223 0.513010 3 C -0.160223 0.513010 4 C -0.160223 0.513010 5 H 0.160223 -0.013010 6 H 0.160223 -0.013010 7 H 0.160223 -0.013010 8 H 0.160223 -0.013010 -------------------------------------------------------- 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 -21.7412 XY -0.0000 YY -21.7412 XZ 0.0000 YZ -0.0000 ZZ -26.9827 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 -109.8575 XXXY -0.0000 XXYY -45.5507 XYYY -0.0000 YYYY -109.8575 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -29.7443 XYZZ -0.0000 YYZZ -29.7443 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -32.4278 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueFeb2308:30:142021TueFeb2308:30:142021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.073\C,1,1.439,2,135\H,3,1.073,1,135,2,-0,0\C,3,1.439,1,90,2,-180,0\H,5,1.073,3,135,1,180,0\C,5,1.439,3,90,1,-0,0\H,7,1.073,5,135,3,180,0\\\@ Total job time: 491.03s(wall), 487.77s(cpu) Tue Feb 23 08:30:14 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************