Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Q-Chem 5.3 (devel), Q-Chem, Inc., Pleasanton, CA (2020) 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. Alam, B. Albrecht, A. Aldossary, E. Alguire, S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, K. B. Bravaya, H. Burton, K. Carter-Fenk, 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, J. Fosso-Tande, J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, J. Gonthier, S. Gulania, A. Gunina, D. Hait, M. W. D. Hanson-Heine, S. Hammes-Schiffer, P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, E. G. Hohenstein, Z. C. Holden, S. Houck, Kerwin Hui, B. C. Huynh, M. Ivanov, 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, Kuan-Yu Liu, E. Livshits, M. Loipersberger, 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, K. J. Oosterbaan, J. A. Parkhill, S. K. Paul, F. Pavosevic, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, S. Prager, A. Prociuk, E. Ramos, B. Rana, D. R. Rehn, F. Rob, E. Rossomme, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, W. Skomorowski, D. W. Small, T. Stauch, C. J. Stein, T. Stein, Yu-Chuan Su, S. P. Veccham, Zhen Tao, 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 5.3.0 for Intel X86 EM64T Linux Parts of Q-Chem use Armadillo 9.800.1 (Horizon Scraper). http://arma.sourceforge.net/ Q-Chem begins on Mon Mar 8 09:49:47 2021 Host: shammua.chem.msstate.edu 0 Scratch files written to /scratch/jerrano/qc_job.sav// Processing $rem in /usr/local/qchem/config/preferences: Processing $rem in /home/srg/jerrano/.qchemrc: Checking the input file for inconsistencies... ...done. ---------------------------------------------------------------- Nuclear Repulsion Energy = 3116.61559294 hartrees There are 116 alpha and 116 beta electrons Requested basis set is def2-TZVP There are 420 shells and 1016 basis functions Total QAlloc Memory Limit 2000 MB Mega-Array Size 188 MB MEM_STATIC part 192 MB A cutoff of 1.0D-09 yielded 38459 shell pairs There are 209807 function pairs ( 260405 Cartesian) Smallest overlap matrix eigenvalue = 6.53E-05 Scale SEOQF with 1.000000e-03/1.000000e-04/1.000000e-03 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000001487 hartrees Adding 28096 external point charges to one-electron Hamiltonian Nucleus-charge energy = 30.2379411734 hartrees Charge-charge energy = -2470.3196809588 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 231.000001 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: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF Correlation: 1.0000 wB97X-D Using SG-2 standard quadrature grid Dispersion: Grimme D using 6 threads for integral computing ------------------------------------------------------- OpenMP Integral computing Module Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh -------------------------------------------------------