Running Job 1 of 1 6-31+G_d/CBD_sf_td_wB97X_V_6_31G_d.inp qchem 6-31+G_d/CBD_sf_td_wB97X_V_6_31G_d.inp_18903.0 /mnt/beegfs/tmpdir/qchem18903/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_td_wB97X_V_6_31G_d.inp_18903.0 /mnt/beegfs/tmpdir/qchem18903/ 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 Mon Feb 1 12:56:20 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem18903// 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-wB97X-V $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 = wB97X-V BASIS = 6-31+G* SCF_CONVERGENCE = 9 THRESH = 12 PURECART = 1111 MAX_SCF_CYCLES = 100 MAX_CIS_CYCLES = 100 SPIN_FLIP = TRUE UNRESTRICTED = TRUE CIS_N_ROOTS = 20 CIS_SINGLETS = TRUE CIS_TRIPLETS = 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 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 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-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 ----------------------------------------------------------------------- Exchange: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF Correlation: 1.0000 wB97X-V Using SG-2 standard quadrature grid Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000 Grid used for NLC: SG-1 standard quadrature ------------------------------------------------------- OpenMP BLAS3 based DFT computing Module Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh ------------------------------------------------------- ------------------------------------------------------- OpenMP BLAS3 based DFT computing Module Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh ------------------------------------------------------- ------------------------------------------------------- OpenMP BLAS3 based DFT computing Module Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh ------------------------------------------------------- A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -155.7322827488 3.94e-02 2 -154.5653989662 2.07e-03 3 -154.5803980965 1.03e-03 4 -154.5839312849 2.30e-04 5 -154.5841735688 2.55e-05 6 -154.5841798053 7.63e-06 7 -154.5841804000 1.93e-06 8 -154.5841804383 3.71e-07 9 -154.5841804394 6.53e-08 10 -154.5841804398 1.47e-08 11 -154.5841804401 2.34e-09 12 -154.5841804398 3.73e-10 Convergence criterion met --------------------------------------- SCF time: CPU 52.22s wall 53.00s = 2.004202210 SCF energy in the final basis set = -154.5841804398 Total energy in the final basis set = -154.5841804398 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 0.017412 0.001259 2 0 20 0.004888 0.000829 3 0 20 0.001792 0.000609 4 2 18 0.001586 0.000983 5 4 16 0.000318 0.000150 6 9 11 0.004830 0.002562 7 13 7 0.000941 0.000449 8 14 6 0.000842 0.000431 9 15 5 0.000246 0.000118 10 17 3 0.000053 0.000025 11 18 2 0.000011 0.000002 12 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) = -1.0505 Total energy for state 1: -154.62278545 au : 0.0134 S( 2) --> S( 1) amplitude = 0.9882 alpha Excited state 2: excitation energy (eV) = 0.7600 Total energy for state 2: -154.55625213 au : 1.9871 S( 1) --> S( 1) amplitude = 0.6311 alpha S( 2) --> S( 2) amplitude = 0.7531 alpha S( 2) --> V( 12) amplitude = -0.1648 alpha Excited state 3: excitation energy (eV) = 1.3263 Total energy for state 3: -154.53543986 au : 0.0281 S( 1) --> S( 1) amplitude = 0.7655 alpha S( 2) --> S( 2) amplitude = -0.6258 alpha Excited state 4: excitation energy (eV) = 3.1694 Total energy for state 4: -154.46770843 au : 0.0224 S( 1) --> S( 2) amplitude = 0.9699 alpha S( 1) --> V( 12) amplitude = -0.2108 alpha Excited state 5: excitation energy (eV) = 4.1363 Total energy for state 5: -154.43217354 au : 1.0109 D( 13) --> S( 1) amplitude = 0.9788 Excited state 6: excitation energy (eV) = 4.3906 Total energy for state 6: -154.42282863 au : 1.0090 S( 2) --> V( 2) amplitude = 0.9629 alpha S( 2) --> V( 7) amplitude = 0.2205 alpha Excited state 7: excitation energy (eV) = 4.3914 Total energy for state 7: -154.42280010 au : 1.0068 S( 2) --> V( 1) amplitude = 0.9233 alpha S( 2) --> V( 8) amplitude = 0.2205 alpha S( 2) --> V( 14) amplitude = 0.1720 alpha S( 2) --> V( 16) amplitude = 0.2179 alpha Excited state 8: excitation energy (eV) = 4.6218 Total energy for state 8: -154.41433091 au : 1.0110 S( 2) --> V( 3) amplitude = 0.9744 alpha S( 2) --> V( 15) amplitude = 0.1502 alpha Excited state 9: excitation energy (eV) = 5.0606 Total energy for state 9: -154.39820685 au : 1.0047 D( 11) --> S( 1) amplitude = -0.5467 S( 2) --> V( 9) amplitude = 0.6938 alpha S( 2) --> V( 17) amplitude = -0.4614 alpha Excited state 10: excitation energy (eV) = 5.2120 Total energy for state 10: -154.39264461 au : 1.0068 S( 2) --> V( 5) amplitude = 0.9972 alpha Excited state 11: excitation energy (eV) = 5.3664 Total energy for state 11: -154.38697034 au : 1.0068 S( 2) --> V( 2) amplitude = -0.2121 alpha S( 2) --> V( 7) amplitude = 0.9585 alpha Excited state 12: excitation energy (eV) = 5.4087 Total energy for state 12: -154.38541586 au : 1.0101 S( 2) --> V( 4) amplitude = 0.9628 alpha S( 2) --> V( 18) amplitude = 0.1952 alpha Excited state 13: excitation energy (eV) = 5.8140 Total energy for state 13: -154.37052123 au : 1.0094 S( 2) --> V( 6) amplitude = 0.9848 alpha Excited state 14: excitation energy (eV) = 5.9556 Total energy for state 14: -154.36531698 au : 1.0159 D( 12) --> S( 1) amplitude = 0.9854 Excited state 15: excitation energy (eV) = 6.0529 Total energy for state 15: -154.36173890 au : 1.0087 S( 2) --> V( 1) amplitude = -0.3048 alpha S( 2) --> V( 8) amplitude = 0.8302 alpha S( 2) --> V( 16) amplitude = 0.4040 alpha S( 2) --> V( 22) amplitude = -0.1521 alpha Excited state 16: excitation energy (eV) = 6.0750 Total energy for state 16: -154.36092794 au : 1.0121 D( 10) --> S( 1) amplitude = -0.4185 D( 13) --> S( 2) amplitude = 0.8818 D( 13) --> V( 12) amplitude = -0.1909 Excited state 17: excitation energy (eV) = 6.4643 Total energy for state 17: -154.34662093 au : 1.0037 D( 11) --> S( 1) amplitude = -0.8076 S( 2) --> V( 9) amplitude = -0.5520 alpha Excited state 18: excitation energy (eV) = 6.5098 Total energy for state 18: -154.34494834 au : 1.0112 D( 10) --> S( 1) amplitude = -0.7314 D( 13) --> S( 2) amplitude = -0.3517 S( 1) --> V( 1) amplitude = 0.5103 alpha Excited state 19: excitation energy (eV) = 6.5192 Total energy for state 19: -154.34460353 au : 1.0149 D( 10) --> S( 1) amplitude = 0.5157 D( 13) --> S( 2) amplitude = 0.2190 S( 1) --> V( 1) amplitude = 0.7433 alpha S( 1) --> V( 8) amplitude = 0.1959 alpha S( 1) --> V( 16) amplitude = 0.1648 alpha S( 2) --> V( 11) amplitude = 0.1658 alpha Excited state 20: excitation energy (eV) = 6.5371 Total energy for state 20: -154.34394659 au : 1.0044 S( 2) --> V( 10) amplitude = 0.9901 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 10.84s System time 0.00s Wall time 12.58s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -10.303 -10.303 -10.302 -10.302 -1.024 -0.820 -0.748 -0.642 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.641 -0.510 -0.509 -0.505 -0.428 -0.321 -0.236 2 B1g 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g -- Virtual -- 0.077 0.080 0.081 0.099 0.117 0.120 0.133 0.151 4 B3u 5 Ag 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 2 B2g 0.154 0.156 0.160 0.168 0.217 0.217 0.235 0.238 7 Ag 5 B3u 2 B3g 5 B2u 4 B1g 2 Au 6 B3u 6 B2u 0.253 0.270 0.292 0.336 0.347 0.364 0.429 0.432 7 B3u 5 B1g 8 Ag 6 B1g 7 B2u 8 B3u 7 B1g 8 B2u 0.682 0.689 0.775 0.778 0.790 0.796 0.812 0.854 9 Ag 8 B1g 9 B3u 3 B1u 3 B2g 10 Ag 3 B3g 3 Au 0.872 0.933 0.953 0.966 1.024 1.040 1.120 1.126 9 B2u 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u 11 B3u 12 Ag 1.177 1.291 1.326 1.379 1.389 1.452 1.601 1.665 11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g 1.717 1.744 1.835 1.998 2.118 2.119 2.180 2.353 13 Ag 12 B1g 14 Ag 13 B2u 13 B3u 5 B2g 15 Ag 4 Au 2.404 2.488 2.538 2.583 2.665 2.759 2.842 3.051 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g 3.138 15 B1g Beta MOs, Unrestricted -- Occupied -- -10.297 -10.297 -10.297 -10.296 -1.000 -0.791 -0.723 -0.634 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.627 -0.502 -0.493 -0.418 -0.417 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u -- Virtual -- -0.025 0.040 0.080 0.083 0.084 0.101 0.126 0.135 1 B2g 1 B3g 4 B3u 5 Ag 4 B2u 3 B1g 2 B1u 6 Ag 0.156 0.159 0.159 0.164 0.170 0.182 0.219 0.238 7 Ag 5 B3u 1 Au 2 B2g 5 B2u 2 B3g 4 B1g 6 B3u 0.242 0.269 0.270 0.274 0.296 0.348 0.360 0.369 6 B2u 7 B3u 2 Au 5 B1g 8 Ag 6 B1g 7 B2u 8 B3u 0.438 0.439 0.686 0.709 0.782 0.800 0.806 0.818 7 B1g 8 B2u 9 Ag 8 B1g 9 B3u 10 Ag 3 B1u 3 B2g 0.845 0.882 0.883 0.944 0.960 0.976 1.032 1.048 3 B3g 3 Au 9 B2u 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u 1.129 1.134 1.189 1.301 1.332 1.396 1.415 1.493 11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u 1.637 1.699 1.727 1.756 1.850 2.027 2.136 2.152 4 B2g 4 B3g 13 Ag 12 B1g 14 Ag 13 B2u 13 B3u 5 B2g 2.210 2.388 2.438 2.505 2.572 2.593 2.685 2.789 15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 2.859 3.061 3.148 15 B2u 14 B1g 15 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.214417 0.525490 2 C -0.214417 0.525490 3 C -0.214417 0.525490 4 C -0.214417 0.525490 5 H 0.214417 -0.025490 6 H 0.214417 -0.025490 7 H 0.214417 -0.025490 8 H 0.214417 -0.025490 -------------------------------------------------------- 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 -20.8496 XY -0.0000 YY -22.7309 XZ -0.0000 YZ 0.0000 ZZ -27.6834 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 -135.6702 XXXY -0.0000 XXYY -33.4122 XYYY -0.0000 YYYY -118.4171 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -33.3991 XYZZ 0.0000 YYZZ -30.8560 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -37.2972 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\MonFeb112:57:252021MonFeb112:57:252021\0\\#,ProcedureUnspecified,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\\\@ Total job time: 65.16s(wall), 63.17s(cpu) Mon Feb 1 12:57:25 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************