Running Job 1 of 1 CBD_sf_cis_d_6_31G_d.inp qchem CBD_sf_cis_d_6_31G_d.inp_3967.0 /mnt/beegfs/tmpdir/qchem3967/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_cis_d_6_31G_d.inp_3967.0 /mnt/beegfs/tmpdir/qchem3967/ 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 Wed Mar 10 10:54:52 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem3967// 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 SF-CIS(D) $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 = CIS(D) BASIS = 6-31+G* SCF_CONVERGENCE = 9 THRESH = 12 PURECART = 1111 SPIN_FLIP = TRUE CIS_N_ROOTS = 8 UNRESTRICTED = TRUE RPA = FALSE MEM_TOTAL = 10000 MEM_STATIC = 5000 AO2MO_DISK = 4000 $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 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 6-31+G(d) There are 28 shells and 80 basis functions Total QAlloc Memory Limit 10000 MB Mega-Array Size 4888 MB MEM_STATIC part 5000 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-12 yielded 406 shell pairs There are 3352 function pairs ( 3702 Cartesian) Smallest overlap matrix eigenvalue = 2.41E-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 -155.0598004125 4.24e-02 2 -153.5721137868 2.95e-03 3 -153.6143304814 7.64e-04 4 -153.6178219351 1.27e-04 5 -153.6179419895 6.30e-05 6 -153.6179732663 2.95e-05 7 -153.6179831399 9.71e-06 8 -153.6179843429 1.88e-06 9 -153.6179843880 4.04e-07 10 -153.6179843899 1.05e-07 11 -153.6179843900 2.38e-08 12 -153.6179843901 3.09e-09 13 -153.6179843902 5.70e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.05s wall 1.00s = 2.015991460 SCF energy in the final basis set = -153.6179843902 Total energy in the final basis set = -153.6179843902 Spin-flip UCIS calculation will be performed Using Frozen Core approximation: 4 lowest orbitals not used CIS energy converged when residual is below 10e- 6 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 8 0.013428 0.003212 2 0 8 0.005819 0.001546 3 0 8 0.010556 0.004007 4 0 8 0.002668 0.001040 5 0 8 0.000705 0.000249 6 1 7 0.000280 0.000163 7 2 6 0.000107 0.000083 8 5 3 0.000029 0.000023 9 7 1 0.000009 0.000005 10 8 0 0.000004 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -1.3459 Total energy for state 1: -153.66744457 au : 0.0812 S( 5) --> V( 3) amplitude = -0.2191 alpha S( 5) --> V( 13) amplitude = 0.1821 alpha S( 6) --> S( 1) amplitude = 0.8847 alpha S( 6) --> V( 11) amplitude = -0.3147 alpha Excited state 2: excitation energy (eV) = 0.1686 Total energy for state 2: -153.61178778 au : 2.0446 S( 5) --> S( 1) amplitude = -0.6464 alpha S( 5) --> V( 11) amplitude = 0.2537 alpha S( 6) --> V( 3) amplitude = 0.5973 alpha S( 6) --> V( 13) amplitude = -0.3853 alpha Excited state 3: excitation energy (eV) = 2.5077 Total energy for state 3: -153.52582652 au : 0.0449 S( 5) --> S( 1) amplitude = -0.6730 alpha S( 5) --> V( 11) amplitude = 0.2168 alpha S( 6) --> V( 3) amplitude = -0.6496 alpha S( 6) --> V( 13) amplitude = 0.2724 alpha Excited state 4: excitation energy (eV) = 4.0326 Total energy for state 4: -153.46978890 au : 0.0915 S( 5) --> V( 3) amplitude = -0.8012 alpha S( 5) --> V( 13) amplitude = 0.4640 alpha S( 6) --> S( 1) amplitude = -0.3381 alpha Excited state 5: excitation energy (eV) = 4.4527 Total energy for state 5: -153.45434906 au : 1.0238 S( 6) --> V( 2) amplitude = 0.9396 alpha S( 6) --> V( 10) amplitude = -0.2804 alpha Excited state 6: excitation energy (eV) = 4.4567 Total energy for state 6: -153.45420351 au : 1.0272 D( 13) --> S( 1) amplitude = 0.2063 S( 6) --> S( 2) amplitude = 0.8722 alpha S( 6) --> V( 7) amplitude = -0.2030 alpha S( 6) --> V( 14) amplitude = -0.1638 alpha S( 6) --> V( 17) amplitude = 0.3221 alpha Excited state 7: excitation energy (eV) = 4.6776 Total energy for state 7: -153.44608540 au : 1.0249 S( 6) --> V( 1) amplitude = 0.9626 alpha S( 6) --> V( 15) amplitude = -0.1813 alpha Excited state 8: excitation energy (eV) = 5.1450 Total energy for state 8: -153.42891078 au : 1.0193 S( 6) --> V( 5) amplitude = 0.9731 alpha --------------------------------------------------- Setting up for CIS(D) SETman timing summary (seconds) CPU time 3.90s System time 0.00s Wall time 4.19s Algorithm is semi-direct Memory given = 703 MB Disk given = 4000 MB MP2 correlation energy = -0.4836572452 au Total ground state energy = -154.1016416353 au --------------------------------------------------- CIS(D) Excitation Energies --------------------------------------------------- CIS(D) excitation energy for state 1 = -1.8272 eV Mixing theta caused by each excited state 1 2 3 4 5 6 7 8 0.00 0.02 0.01 0.02 0.00 0.00 0.01 0.01 Estimated CIS(D) corrected by each excited state 1 2 3 4 5 6 7 8 0.0000 -1.8272 -1.8272 -1.8272 -1.8272 -1.8272 -1.8272 -1.8272 0.0000 2.4580 2.0695 4.6725 5.1486 5.6467 6.3845 5.8631 by state number 2 -1.8272 by state number 3 -1.8272 by state number 4 -1.8272 by state number 5 -1.8272 by state number 6 -1.8272 by state number 7 -1.8272 by state number 8 -1.8272 CIS(D) excitation energy for state 2 = 2.4237 eV Mixing theta caused by each excited state 1 2 3 4 5 6 7 8 0.01 0.00 0.35 0.01 0.04 0.04 0.04 0.11 Estimated CIS(D) corrected by each excited state 1 2 3 4 5 6 7 8 -1.8884 0.0000 2.0238 2.4237 2.4237 2.4237 2.4237 2.4236 2.4237 0.0000 2.4238 4.6140 5.1224 5.6451 6.3210 5.8168 by state number 1 2.4237 by state number 3 2.4238 by state number 4 2.4237 by state number 5 2.4237 by state number 6 2.4237 by state number 7 2.4237 by state number 8 2.4236 CIS(D) excitation energy for state 3 = 1.9478 eV Mixing theta caused by each excited state 1 2 3 4 5 6 7 8 0.02 0.50 0.00 0.11 0.02 0.55 0.01 0.56 Estimated CIS(D) corrected by each excited state 1 2 3 4 5 6 7 8 -1.9905 1.9477 0.0000 1.9478 1.9478 1.9473 1.9478 1.9478 1.9478 2.3686 0.0000 4.5175 5.0793 5.6430 6.2144 5.7409 by state number 1 1.9478 by state number 2 1.9477 by state number 4 1.9478 by state number 5 1.9478 by state number 6 1.9473 by state number 7 1.9478 by state number 8 1.9478 CIS(D) excitation energy for state 4 = 4.4503 eV Mixing theta caused by each excited state 1 2 3 4 5 6 7 8 0.02 0.51 0.04 0.00 0.34 0.00 0.01 0.00 Estimated CIS(D) corrected by each excited state 1 2 3 4 5 6 7 8 -2.0626 2.3309 1.8940 0.0000 4.4503 4.4503 4.4503 4.4503 4.4503 4.4503 4.4502 0.0000 5.0492 5.6406 6.1388 5.6885 by state number 1 4.4503 by state number 2 4.4503 by state number 3 4.4502 by state number 5 4.4503 by state number 6 4.4503 by state number 7 4.4503 by state number 8 4.4503 CIS(D) excitation energy for state 5 = 5.0406 eV Mixing theta caused by each excited state 1 2 3 4 5 6 7 8 0.00 0.01 0.07 0.05 0.00 0.17 0.09 0.04 Estimated CIS(D) corrected by each excited state 1 2 3 4 5 6 7 8 -2.0833 2.3204 1.8785 4.4311 0.0000 5.0406 5.0406 5.0406 5.0406 5.0406 5.0406 5.0406 0.0000 5.6401 6.1171 5.6737 by state number 1 5.0406 by state number 2 5.0406 by state number 3 5.0406 by state number 4 5.0406 by state number 6 5.0406 by state number 7 5.0406 by state number 8 5.0406 CIS(D) excitation energy for state 6 = 5.6401 eV Mixing theta caused by each excited state 1 2 3 4 5 6 7 8 0.00 0.07 0.21 0.00 0.25 0.00 0.08 8.71 Estimated CIS(D) corrected by each excited state 1 2 3 4 5 6 7 8 -2.0835 2.3203 1.8778 4.4309 5.0405 0.0000 5.6401 5.6429 5.6401 5.6401 5.6406 5.6401 5.6401 0.0000 6.1168 5.6707 by state number 1 5.6401 by state number 2 5.6401 by state number 3 5.6406 by state number 4 5.6401 by state number 5 5.6401 by state number 7 5.6401 by state number 8 5.6429 CIS(D) excitation energy for state 7 = 6.1052 eV Mixing theta caused by each excited state 1 2 3 4 5 6 7 8 0.02 0.04 0.01 0.03 0.22 0.09 0.00 0.34 Estimated CIS(D) corrected by each excited state 1 2 3 4 5 6 7 8 -2.0946 2.3147 1.8701 4.4207 5.0360 5.6398 0.0000 5.6656 6.1052 6.1052 6.1052 6.1052 6.1052 6.1052 0.0000 6.1052 by state number 1 6.1052 by state number 2 6.1052 by state number 3 6.1052 by state number 4 6.1052 by state number 5 6.1052 by state number 6 6.1052 by state number 8 6.1052 CIS(D) excitation energy for state 8 = 5.6487 eV Imaginary Eigenvalue SQRT of -3.427267074584961E-007 set to be zero Imaginary Eigenvalue SQRT of -3.427267074584961E-007 set to be zero Mixing theta caused by each excited state 1 2 3 4 5 6 7 8 0.01 0.17 0.02 0.00 1.25 NaN 0.16 0.00 Estimated CIS(D) corrected by each excited state 1 2 3 4 5 6 7 8 -2.1183 2.3027 1.8523 4.3988 5.0261 5.6440 5.6487 0.0000 5.6487 5.6488 5.6488 5.6487 5.6487 5.6440 6.0802 0.0000 by state number 1 5.6487 by state number 2 5.6488 by state number 3 5.6488 by state number 4 5.6487 by state number 5 5.6487 by state number 6 5.6440 by state number 7 5.6487 --------------------------------------------------- ------------------------------------------------------------------------------ CIS(D) : Timing summary (seconds) ------------------------------------------------------------------------------ job step cpu (% of tot) sys (% of tot) wall (% of tot) ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Grand Totals 0.1148E+02 0.1320E-03 0.1657E+02 ------------------------------------------------------------------------------ -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -11.257 -11.257 -11.256 -11.255 -1.193 -0.951 -0.856 -0.721 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g -0.709 -0.568 -0.565 -0.552 -0.467 -0.343 -0.241 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g -- Virtual -- 0.082 0.084 0.086 0.101 0.128 0.137 0.139 0.157 4 B3u 4 B2u 5 Ag 3 B1g 2 B1u 1 Au 6 Ag 2 B2g 0.165 0.168 0.172 0.173 0.219 0.243 0.247 0.249 5 B3u 2 B3g 5 B2u 7 Ag 4 B1g 2 Au 6 B3u 6 B2u 0.288 0.318 0.346 0.385 0.405 0.423 0.494 0.516 5 B1g 7 B3u 8 Ag 6 B1g 7 B2u 8 B3u 8 B2u 7 B1g 0.767 0.783 0.887 0.889 0.892 0.893 0.925 0.966 9 Ag 8 B1g 3 B1u 10 Ag 3 B2g 9 B3u 3 B3g 3 Au 1.009 1.045 1.084 1.095 1.158 1.180 1.223 1.247 9 B2u 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u 11 B3u 12 Ag 1.285 1.430 1.492 1.526 1.535 1.601 1.765 1.830 11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g 1.878 1.900 2.033 2.194 2.313 2.321 2.380 2.562 12 B1g 13 Ag 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au 2.611 2.711 2.753 2.816 2.886 2.967 3.079 3.300 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g 3.393 15 B1g Beta MOs, Unrestricted -- Occupied -- -11.246 -11.245 -11.245 -11.244 -1.144 -0.894 -0.807 -0.696 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.694 -0.558 -0.535 -0.455 -0.378 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u -- Virtual -- 0.047 0.083 0.086 0.088 0.095 0.103 0.139 0.141 1 B2g 4 B3u 4 B2u 5 Ag 1 B3g 3 B1g 2 B1u 6 Ag 0.167 0.173 0.173 0.181 0.187 0.219 0.225 0.254 5 B3u 5 B2u 1 Au 7 Ag 2 B2g 4 B1g 2 B3g 6 B3u 0.259 0.293 0.347 0.351 0.376 0.403 0.425 0.429 6 B2u 5 B1g 7 B3u 8 Ag 2 Au 6 B1g 7 B2u 8 B3u 0.506 0.527 0.774 0.819 0.895 0.904 0.945 0.955 8 B2u 7 B1g 9 Ag 8 B1g 10 Ag 9 B3u 3 B1u 3 B2g 0.995 1.027 1.032 1.063 1.103 1.103 1.172 1.190 3 B3g 9 B2u 3 Au 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u 1.238 1.255 1.304 1.444 1.500 1.546 1.582 1.670 11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u 1.825 1.884 1.894 1.913 2.050 2.230 2.342 2.360 4 B2g 4 B3g 12 B1g 13 Ag 14 Ag 13 B2u 13 B3u 5 B2g 2.416 2.605 2.655 2.729 2.794 2.825 2.905 3.000 15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 3.096 3.308 3.402 15 B2u 14 B1g 15 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.243205 0.550599 2 C -0.243205 0.550599 3 C -0.243205 0.550599 4 C -0.243205 0.550599 5 H 0.243205 -0.050599 6 H 0.243205 -0.050599 7 H 0.243205 -0.050599 8 H 0.243205 -0.050599 -------------------------------------------------------- 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 -20.8207 XY -0.0000 YY -22.8336 XZ -0.0000 YZ -0.0000 ZZ -28.2679 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 -134.3734 XXXY 0.0000 XXYY -32.7026 XYYY -0.0000 YYYY -117.5540 XXXZ 0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -33.7125 XYZZ -0.0000 YYZZ -31.4025 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -38.9819 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\MP2\6-31+G*\44(3)\emonino\WedMar1010:55:142021WedMar1010:55:142021\0\\#,MP2,6-31+G*,\\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=-153.617984\MP2=0\\@ Total job time: 22.17s(wall), 16.55s(cpu) Wed Mar 10 10:55:14 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************