Running Job 1 of 1 sp.inp qchem sp.inp_181762.0 /scratch/qchem/qchem181762/ 0 /mnt/software/qchem/exe/qcprog.exe_s sp.inp_181762.0 /scratch/qchem/qchem181762/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Q-Chem 5.4, Q-Chem, Inc., Pleasanton, CA (2021) E. Epifanovsky, A. T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, N. Mardirossian, P. Pokhilko, A. White, M. Wormit, M. P. Coons, A. L. Dempwolff, Zhengting Gan, D. Hait, P. R. Horn, L. D. Jacobson, I. Kaliman, J. Kussmann, A. W. Lange, Ka Un Lao, D. S. Levine, Jie Liu, S. C. McKenzie, A. F. Morrison, K. Nanda, F. Plasser, D. R. Rehn, M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht, A. Aldossary, E. Alguire, J. H. Andersen, D. Barton, K. Begam, A. Behn, Y. A. Bernard, E. J. Berquist, H. Burton, A. Carreras, K. Carter-Fenk, Romit Chakraborty, A. D. Chien, K. D. Closser, V. Cofer-Shabica, S. Dasgupta, Jia Deng, M. de Wergifosse, M. Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi, Qingguo Feng, T. Friedhoff, J. Gayvert, Qinghui Ge, G. Gidofalvi, M. Goldey, J. Gomes, C. Gonzalez-Espinoza, S. Gulania, A. Gunina, M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, M. F. Herbst, M. Hernandez Vera, M. Hodecker, Z. C. Holden, S. Houck, Xunkun Huang, Kerwin Hui, B. C. Huynh, M. Ivanov, Hyunjun Ji, Hanjie Jiang, B. Kaduk, S. Kaehler, K. Khistyaev, Jaehoon Kim, P. Klunzinger, Z. Koczor-Benda, Joong Hoon Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, A. Landau, K. V. Lawler, D. Lefrancois, S. Lehtola, Rain Li, Yi-Pei Li, Jiashu Liang, M. Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu, M. Loipersberger, A. Luenser, A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, A. V. Marenich, T. Markovich, S. Mason, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, J.-M. Mewes, S. A. Mewes, P. Morgante, J. W. Mullinax, K. J. Oosterbaan, G. Paran, Alexander C. Paul, Suranjan K. Paul, F. Pavosevic, Zheng Pei, S. Prager, E. I. Proynov, E. Ramos, B. Rana, A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, W. Skomorowski, D. W. Small, C. J. Stein, Yu-Chuan Su, E. J. Sundstrom, Zhen Tao, J. Thirman, T. Tsuchimochi, N. M. Tubman, S. P. Veccham, O. Vydrov, J. Wenzel, J. Witte, A. Yamada, Kun Yao, S. Yeganeh, S. R. Yost, A. Zech, Igor Ying Zhang, Xing Zhang, Yu Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, Jeng-Da Chai, S. Coriani, C. J. Cramer, A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, W. A. Goddard III, S. Grimme, S. Hammes-Schiffer, T. Head-Gordon, W. J. Hehre, Chao-Ping Hsu, T.-C. Jagau, Yousung Jung, A. Klamt, Jing Kong, D. S. Lambrecht, WanZhen Liang, N. J. Mayhall, C. W. McCurdy, J. B. Neaton, T. Neudecker, C. Ochsenfeld, J. A. Parkhill, R. Peverati, V. A. Rassolov, Yihan Shao, L. V. Slipchenko, R. P. Steele, J. E. Subotnik, A. J. W. Thom, A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman, S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, A. I. Krylov Additional authors since Version 5.4.0: Chandrima Chakravarty, L. Cunha, R. Kang, Yongbin Kim, S. Kotaru, Shaozhi Li, Xiangyuan Li, F. Matz, A. Molle, V. Parravicini, Haisheng Ren, Hengyuan Shen, Yingli Su, Hung-Yi Tsai, C. Utku, Fang Wang, Jeff Yang, F. Zeller Contributors to earlier versions of Q-Chem not listed above: R. D. Adamson, B. Austin, R. Baer, J. Baker, G. J. O. Beran, K. Brandhorst, S. T. Brown, E. F. C. Byrd, Arup K. Chakraborty, G. K. L. Chan, Chun-Min Chang, Yunqing Chen, C.-L. Cheng, Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, R. J. Doerksen, A. D. Dutoi, R. G. Edgar, J. Fosso-Tande, L. Fusti-Molnar, D. Ghosh, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gonthier, M. S. Gordon, S. R. Gwaltney, G. Hawkins, J. E. Herr, A. Heyden, S. Hirata, E. G. Hohenstein, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. Laurent, A. M. Lee, M. S. Lee, S. V. Levchenko, Ching Yeh Lin, D. Liotard, E. Livshits, R. C. Lochan, I. Lotan, L. A. Martinez-Martinez, P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, R. Olson, T. M. Perrine, B. Peters, P. A. Pieniazek, A. Prociuk, Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, M. W. Schmidt, N. E. Schultz, S. Sharma, N. Shenvi, C. D. Sherrill, A. C. Simmonett, A. Sodt, T. Stein, D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, L. Vogt, Tao Wang, A. Warshel, M. A. Watson, C. F. Williams, Q. Wu, X. Xu, Jun Yang, W. Zhang, Yan Zhao Please cite Q-Chem as follows: "Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package" J. Chem. Phys. 155, 084801 (2021) https://doi.org/10.1063/5.0055522 (open access) Q-Chem 5.4.2 for Intel X86 EM64T Linux Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). http://arma.sourceforge.net/ Q-Chem begins on Mon Aug 22 09:31:27 2022 Host: 0 Scratch files written to /scratch/qchem/qchem181762// Dec1321 |scratch|qcdevops|jenkins|workspace|build_RNUM 6546 Processing $rem in /mnt/software/qchem/config/preferences: Processing $rem in /home/julien/.qchemrc: Symmetry turned off for PCM/SM12/SMD calculation Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $molecule 0 1 C 0.6226362251 -1.2965806503 -1.0168675743 C 1.3973215796 -0.0899403026 -0.9705236488 C 1.5618099153 -2.3955075492 -1.0872040754 N 2.7309604622 -0.4367318101 -0.9026184274 C 2.8509815670 -1.8236651270 -0.9697143578 C 1.4761406044 -3.7825776336 -1.2796781958 C 4.0190349937 -2.5781967486 -0.9356168562 C 3.8914005231 -3.9557954697 -1.0765827534 C 2.6358928151 -4.5461542755 -1.2656515194 H 0.5319317678 -4.2755846099 -1.4630570493 H 2.5519110720 -5.6209624860 -1.4034055301 H 4.9902505723 -2.1081466915 -0.8114571015 H 4.7831873828 -4.5772812965 -1.0561245065 C 3.8174143423 0.3864489897 -0.5364881495 C 4.9065838789 0.5790837172 -1.3155091598 S 6.0440127576 1.6571058561 -0.4878921095 C 3.8766020025 1.0255582708 0.7723652343 C 5.0058056084 1.7370774276 0.9673344855 O 7.3101707510 0.9901888378 -0.1967428371 O 6.0582286352 2.9490467667 -1.1805910894 H 3.0856230475 0.9230034706 1.5081932932 H 5.0986031390 0.2398719443 -2.3259967854 C 5.4086330330 2.4844634789 2.1902408593 F 4.3960114780 2.5100509883 3.0742815953 F 5.7423940555 3.7504721227 1.9006928167 F 6.4644438440 1.9197182285 2.7917475109 C -1.4341898938 0.1090715369 -1.0168675743 C -0.7765513766 -1.1651458339 -0.9705236488 C -2.8554753502 -0.1548132879 -1.0872040754 N -1.7437010733 -2.1467152319 -0.9026184274 C -3.0048311115 -1.5571898993 -0.9697143578 C -4.0138786247 0.6129135538 -1.2796781958 C -4.2423013771 -2.1914880289 -0.9356168562 C -5.3715196305 -1.3921539744 -1.0765827534 C -5.2550314997 -0.0096730018 -1.2656515194 H -3.9687307721 1.6771258809 -1.4630570493 H -6.1438518426 0.6004614264 -1.4034055301 H -4.3208338759 -3.2676104211 -0.8114571015 H -6.3556355745 -1.8537211364 -1.0561245065 C -1.5740325288 -3.4992022920 -0.5364881495 C -1.9517907294 -4.5387681436 -1.3155091598 S -1.5869106107 -6.0628215169 -0.4878921095 C -1.0501414857 -3.8700149500 0.7723652343 C -0.9985496235 -5.2036935371 0.9673344855 O -2.7975566875 -6.8258879953 -0.1967428371 O -0.4751649007 -6.7211032834 -1.1805910894 H -0.7434670704 -3.1337296809 1.5081932932 H -2.3415663721 -4.5354558143 -2.3259967854 C -0.5527080290 -5.9262453457 2.1902408593 F -0.0242378184 -5.0620831094 3.0742815953 F 0.3768071067 -6.8482951919 1.9006928167 F -1.5696971680 -6.5582317045 2.7917475109 C 0.8115536687 1.1875091134 -1.0168675743 C -0.6207702029 1.2550861364 -0.9705236488 C 1.2936654349 2.5503208371 -1.0872040754 N -0.9872593889 2.5834470420 -0.9026184274 C 0.1538495444 3.3808550263 -0.9697143578 C 2.5377380203 3.1696640798 -1.2796781958 C 0.2232663834 4.7696847776 -0.9356168562 C 1.4801191074 5.3479494441 -1.0765827534 C 2.6191386845 4.5558272773 -1.2656515194 H 3.4367990043 2.5984587289 -1.4630570493 H 3.5919407706 5.0205010596 -1.4034055301 H -0.6694166964 5.3757571126 -0.8114571015 H 1.5724481916 6.4310024329 -1.0561245065 C -2.2433818134 3.1127533023 -0.5364881495 C -2.9547931495 3.9596844263 -1.3155091598 S -4.4571021469 4.4057156608 -0.4878921095 C -2.8264605169 2.8444566791 0.7723652343 C -4.0072559849 3.4666161095 0.9673344855 O -4.5126140636 5.8356991575 -0.1967428371 O -5.5830637345 3.7720565166 -1.1805910894 H -2.3421559771 2.2107262103 1.5081932932 H -2.7570367669 4.2955838700 -2.3259967854 C -4.8559250040 3.4417818669 2.1902408593 F -4.3717736597 2.5520321211 3.0742815953 F -6.1192011622 3.0978230693 1.9006928167 F -4.8947466760 4.6385134760 2.7917475109 $end $rem jobtype SP exchange LRC-wPBEh LRC_DFT True omega 133 basis 6-31g(d) cis_n_roots 8 cis_singlets true cis_triplets true cis_convergence 8 max_scf_cycles 600 max_cis_cycles 50 scf_algorithm diis mem_static 2000 mem_total 10000 symmetry false sym_ignore true unrestricted false solvent_method PCM SET_ITER 300 IANLTY 200 MAKE_CUBE_FILES TRUE $end $pcm theory COSMO Solver Inversion Radii Bondi $end $solvent dielectric 2.38 $end $plots generated by Julien 150 -9.3556355745 10.3101707510 150 -9.8482951919 9.4310024329 150 -5.3259967854 6.0742815953 2 17 0 0 675 676 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 0.6226362251 -1.2965806503 -1.0168675743 2 C 1.3973215796 -0.0899403026 -0.9705236488 3 C 1.5618099153 -2.3955075492 -1.0872040754 4 N 2.7309604622 -0.4367318101 -0.9026184274 5 C 2.8509815670 -1.8236651270 -0.9697143578 6 C 1.4761406044 -3.7825776336 -1.2796781958 7 C 4.0190349937 -2.5781967486 -0.9356168562 8 C 3.8914005231 -3.9557954697 -1.0765827534 9 C 2.6358928151 -4.5461542755 -1.2656515194 10 H 0.5319317678 -4.2755846099 -1.4630570493 11 H 2.5519110720 -5.6209624860 -1.4034055301 12 H 4.9902505723 -2.1081466915 -0.8114571015 13 H 4.7831873828 -4.5772812965 -1.0561245065 14 C 3.8174143423 0.3864489897 -0.5364881495 15 C 4.9065838789 0.5790837172 -1.3155091598 16 S 6.0440127576 1.6571058561 -0.4878921095 17 C 3.8766020025 1.0255582708 0.7723652343 18 C 5.0058056084 1.7370774276 0.9673344855 19 O 7.3101707510 0.9901888378 -0.1967428371 20 O 6.0582286352 2.9490467667 -1.1805910894 21 H 3.0856230475 0.9230034706 1.5081932932 22 H 5.0986031390 0.2398719443 -2.3259967854 23 C 5.4086330330 2.4844634789 2.1902408593 24 F 4.3960114780 2.5100509883 3.0742815953 25 F 5.7423940555 3.7504721227 1.9006928167 26 F 6.4644438440 1.9197182285 2.7917475109 27 C -1.4341898938 0.1090715369 -1.0168675743 28 C -0.7765513766 -1.1651458339 -0.9705236488 29 C -2.8554753502 -0.1548132879 -1.0872040754 30 N -1.7437010733 -2.1467152319 -0.9026184274 31 C -3.0048311115 -1.5571898993 -0.9697143578 32 C -4.0138786247 0.6129135538 -1.2796781958 33 C -4.2423013771 -2.1914880289 -0.9356168562 34 C -5.3715196305 -1.3921539744 -1.0765827534 35 C -5.2550314997 -0.0096730018 -1.2656515194 36 H -3.9687307721 1.6771258809 -1.4630570493 37 H -6.1438518426 0.6004614264 -1.4034055301 38 H -4.3208338759 -3.2676104211 -0.8114571015 39 H -6.3556355745 -1.8537211364 -1.0561245065 40 C -1.5740325288 -3.4992022920 -0.5364881495 41 C -1.9517907294 -4.5387681436 -1.3155091598 42 S -1.5869106107 -6.0628215169 -0.4878921095 43 C -1.0501414857 -3.8700149500 0.7723652343 44 C -0.9985496235 -5.2036935371 0.9673344855 45 O -2.7975566875 -6.8258879953 -0.1967428371 46 O -0.4751649007 -6.7211032834 -1.1805910894 47 H -0.7434670704 -3.1337296809 1.5081932932 48 H -2.3415663721 -4.5354558143 -2.3259967854 49 C -0.5527080290 -5.9262453457 2.1902408593 50 F -0.0242378184 -5.0620831094 3.0742815953 51 F 0.3768071067 -6.8482951919 1.9006928167 52 F -1.5696971680 -6.5582317045 2.7917475109 53 C 0.8115536687 1.1875091134 -1.0168675743 54 C -0.6207702029 1.2550861364 -0.9705236488 55 C 1.2936654349 2.5503208371 -1.0872040754 56 N -0.9872593889 2.5834470420 -0.9026184274 57 C 0.1538495444 3.3808550263 -0.9697143578 58 C 2.5377380203 3.1696640798 -1.2796781958 59 C 0.2232663834 4.7696847776 -0.9356168562 60 C 1.4801191074 5.3479494441 -1.0765827534 61 C 2.6191386845 4.5558272773 -1.2656515194 62 H 3.4367990043 2.5984587289 -1.4630570493 63 H 3.5919407706 5.0205010596 -1.4034055301 64 H -0.6694166964 5.3757571126 -0.8114571015 65 H 1.5724481916 6.4310024329 -1.0561245065 66 C -2.2433818134 3.1127533023 -0.5364881495 67 C -2.9547931495 3.9596844263 -1.3155091598 68 S -4.4571021469 4.4057156608 -0.4878921095 69 C -2.8264605169 2.8444566791 0.7723652343 70 C -4.0072559849 3.4666161095 0.9673344855 71 O -4.5126140636 5.8356991575 -0.1967428371 72 O -5.5830637345 3.7720565166 -1.1805910894 73 H -2.3421559771 2.2107262103 1.5081932932 74 H -2.7570367669 4.2955838700 -2.3259967854 75 C -4.8559250040 3.4417818669 2.1902408593 76 F -4.3717736597 2.5520321211 3.0742815953 77 F -6.1192011622 3.0978230693 1.9006928167 78 F -4.8947466760 4.6385134760 2.7917475109 ---------------------------------------------------------------- Nuclear Repulsion Energy = 9824.86449863 hartrees There are 225 alpha and 225 beta electrons Requested basis set is 6-31G(d) There are 279 shells and 948 basis functions Total QAlloc Memory Limit 10000 MB Mega-Array Size 1956 MB MEM_STATIC part 2000 MB Discretize the solute cavity surface with Lebedev spheres Using 110 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Remove points where switching function is < 1.0e-08 Keep 5205 surface tesserae and discard 8415 interior tesserae Molecular Surface Area = 724.120 Angst**2 A cutoff of 1.0D-11 yielded 13689 shell pairs There are 167877 function pairs Smallest overlap matrix eigenvalue = 1.23E-04 Scale SEOQF with 1.000000e-02/1.000000e-02/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000389 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 450.000001 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: 0.2000 Hartree-Fock + 0.8000 wPBE + LR-HF Correlation: 1.0000 PBE Using SG-1 standard quadrature grid using 6 threads for integral computing ------------------------------------------------------- OpenMP Integral computing Module Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh ------------------------------------------------------- A restricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-08 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -4220.6712342634 2.70e-02 2 -4200.8847056152 3.43e-03 3 -4199.8425623128 5.10e-03 4 -4201.9718409878 5.31e-04 5 -4201.9968274996 1.92e-04 6 -4201.9999368829 6.22e-05 7 -4202.0002871003 1.23e-05 8 -4202.0003087154 7.06e-06 9 -4202.0003150831 1.81e-06 10 -4202.0003160428 1.08e-06 11 -4202.0003162852 4.91e-07 12 -4202.0003163306 1.80e-07 13 -4202.0003163373 6.22e-08 14 -4202.0003163381 3.75e-08 15 -4202.0003163371 1.06e-08 16 -4202.0003163366 4.33e-09 Convergence criterion met --------------------------------------- SCF time: CPU 4074.50s wall 808.00s ************** Final PCM Free Energy Summary ************** G_electrostatic = -0.02741685 hartree = -17.20433109 kcal/mol G_cavitation = 0.00000000 hartree = 0.00000000 kcal/mol G_dispersion = 0.00000000 hartree = 0.00000000 kcal/mol G_repulsion = 0.00000000 hartree = 0.00000000 kcal/mol -------------------------------------------------- Non-electrostatic Free Energy = 0.00000000 hartree = 0.00000000 kcal/mol Total = -0.02741685 hartree = -17.20433109 kcal/mol -------------------------------------------------- SCF Energy (H0 + V/2) = -4202.00031634 Solute Internal Energy (H0) = -4201.97289949 Total Free Energy (H0 + V/2 + non-elec) = -4202.00031634 hartree = -2636794.99564622 kcal/mol *********************************************************** SCF energy in the final basis set = -4202.0003163366 Total energy in the final basis set = -4202.0003163366 CIS/TDDFT memory preview: -------------------------- NOV = NOa*NVa + NOb*NVb = 325350 NRoots = 8, max iter = 300, max vectors = 2400 Size of each subspace vector: 2.48 Mb Davidson algorithm may add up to 2 x NOV x NRoots (= 39.7 Mb) per iteration Max memory = 11914.7 Mb (worst case scenario) Currently available memory = 10000.0 Mb In case of problems: (a) increase memory (MEM_TOTAL = 11915 can hold 2400 subspace vectors), or (b) request fewer states (CIS_N_ROOTS = 6 will fit in current MEM_TOTAL), or (c) reduce MAX_CIS_SUBSPACE (= 2014 will fit in current MEM_TOTAL). Reducing MAX_CIS_SUBSPACE may hamper convergence. Direct TDDFT/TDA calculation will be performed Exchange: 0.2000 Hartree-Fock + 0.8000 wPBE + LR-HF Correlation: 1.0000 PBE Using SG-1 standard quadrature grid Triplet excitation energies requested Singlet excitation energies requested Adding PCM contribution to the XC response (LR-PCM) CIS energy converged when residual is below 10e- 8 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 8 0.000333 0.000047 2 0 8 0.000172 0.000033 3 0 8 0.000281 0.000086 4 0 8 0.000130 0.000033 5 0 8 0.000070 0.000017 6 0 8 0.000037 0.000018 7 0 8 0.000013 0.000006 8 0 8 0.000005 0.000003 9 0 8 0.000002 0.000001 10 0 8 0.000001 0.000000 11 4 4 0.000000 0.000000 12 7 1 0.000000 0.000000 13 7 1 0.000000 0.000000 14 8 0 0.000000 0.000000 Roots Converged --------------------------------------------------- Triplets done: starting singlet calculation --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 15 0 8 0.000511 0.000068 16 0 8 0.000362 0.000067 17 0 8 0.000107 0.000018 18 0 8 0.000055 0.000011 19 0 8 0.000028 0.000007 20 0 8 0.000016 0.000005 21 0 8 0.000010 0.000004 22 0 8 0.000004 0.000002 23 0 8 0.000002 0.000001 24 0 8 0.000001 0.000000 25 4 4 0.000000 0.000000 26 6 2 0.000000 0.000000 27 6 2 0.000000 0.000000 28 6 2 0.000000 0.000000 29 6 2 0.000000 0.000000 30 7 1 0.000000 0.000000 31 8 0 0.000000 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT/TDA Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 2.0702 Total energy for state 1: -4201.92423646 au Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000000000 D( 217) --> V( 3) amplitude = -0.2759 D( 218) --> V( 1) amplitude = 0.2959 D( 219) --> V( 2) amplitude = 0.2890 D( 223) --> V( 3) amplitude = -0.3060 D( 224) --> V( 1) amplitude = 0.5488 D( 225) --> V( 2) amplitude = 0.5362 Excited state 2: excitation energy (eV) = 2.0885 Total energy for state 2: -4201.92356544 au Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000000000 D( 217) --> V( 1) amplitude = -0.2888 D( 218) --> V( 3) amplitude = 0.3040 D( 223) --> V( 1) amplitude = -0.3162 D( 224) --> V( 1) amplitude = 0.3939 D( 224) --> V( 3) amplitude = 0.4913 D( 225) --> V( 2) amplitude = -0.4033 Excited state 3: excitation energy (eV) = 2.0889 Total energy for state 3: -4201.92354977 au Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000000000 D( 217) --> V( 2) amplitude = -0.2877 D( 219) --> V( 3) amplitude = 0.3116 D( 223) --> V( 2) amplitude = -0.3163 D( 224) --> V( 2) amplitude = -0.3937 D( 225) --> V( 1) amplitude = -0.3858 D( 225) --> V( 3) amplitude = 0.5042 Excited state 4: excitation energy (eV) = 2.3367 Total energy for state 4: -4201.91444392 au Multiplicity: Singlet Trans. Mom.: 0.0271 X -0.0778 Y 0.0319 Z Strength : 0.0004464243 D( 223) --> V( 3) amplitude = -0.2537 D( 224) --> V( 1) amplitude = 0.6583 D( 224) --> V( 2) amplitude = -0.2386 D( 225) --> V( 1) amplitude = 0.2810 D( 225) --> V( 2) amplitude = 0.5757 Excited state 5: excitation energy (eV) = 2.3409 Total energy for state 5: -4201.91428878 au Multiplicity: Singlet Trans. Mom.: 0.6317 X -0.6095 Y -0.0028 Z Strength : 0.0441867404 D( 223) --> V( 1) amplitude = -0.2585 D( 224) --> V( 1) amplitude = 0.4504 D( 224) --> V( 3) amplitude = 0.5612 D( 225) --> V( 2) amplitude = -0.5458 D( 225) --> V( 3) amplitude = 0.2830 Excited state 6: excitation energy (eV) = 2.3415 Total energy for state 6: -4201.91426820 au Multiplicity: Singlet Trans. Mom.: 0.6133 X 0.6311 Y 0.0014 Z Strength : 0.0444235184 D( 223) --> V( 2) amplitude = -0.2596 D( 224) --> V( 2) amplitude = -0.5032 D( 224) --> V( 3) amplitude = -0.2870 D( 225) --> V( 1) amplitude = -0.4739 D( 225) --> V( 3) amplitude = 0.5789 Excited state 7: excitation energy (eV) = 2.4417 Total energy for state 7: -4201.91058538 au Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000000000 D( 224) --> V( 2) amplitude = -0.6575 D( 225) --> V( 1) amplitude = 0.6790 Excited state 8: excitation energy (eV) = 2.4652 Total energy for state 8: -4201.90972032 au Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000000000 D( 224) --> V( 2) amplitude = 0.5243 D( 225) --> V( 1) amplitude = 0.5061 D( 225) --> V( 3) amplitude = 0.6131 Excited state 9: excitation energy (eV) = 2.4659 Total energy for state 9: -4201.90969542 au Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000000000 D( 224) --> V( 1) amplitude = -0.4994 D( 224) --> V( 3) amplitude = 0.6292 D( 225) --> V( 2) amplitude = 0.5102 Excited state 10: excitation energy (eV) = 2.5005 Total energy for state 10: -4201.90842627 au Multiplicity: Singlet Trans. Mom.: -0.0096 X 0.0086 Y 0.0807 Z Strength : 0.0004092283 D( 224) --> V( 1) amplitude = -0.2726 D( 224) --> V( 2) amplitude = -0.6302 D( 225) --> V( 1) amplitude = 0.6458 D( 225) --> V( 2) amplitude = -0.2671 Excited state 11: excitation energy (eV) = 2.5278 Total energy for state 11: -4201.90742132 au Multiplicity: Singlet Trans. Mom.: -0.6178 X 0.3513 Y -0.0014 Z Strength : 0.0312819814 D( 224) --> V( 2) amplitude = 0.4766 D( 224) --> V( 3) amplitude = -0.2457 D( 225) --> V( 1) amplitude = 0.4636 D( 225) --> V( 3) amplitude = 0.6694 Excited state 12: excitation energy (eV) = 2.5285 Total energy for state 12: -4201.90739531 au Multiplicity: Singlet Trans. Mom.: 0.3512 X 0.6177 Y -0.0004 Z Strength : 0.0312769450 D( 224) --> V( 1) amplitude = -0.4521 D( 224) --> V( 3) amplitude = 0.6840 D( 225) --> V( 2) amplitude = 0.4634 D( 225) --> V( 3) amplitude = 0.2523 Excited state 13: excitation energy (eV) = 2.5529 Total energy for state 13: -4201.90649912 au Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000000000 D( 217) --> V( 3) amplitude = -0.4368 D( 218) --> V( 1) amplitude = 0.4440 D( 219) --> V( 2) amplitude = 0.4367 D( 224) --> V( 1) amplitude = -0.3660 D( 225) --> V( 2) amplitude = -0.3608 Excited state 14: excitation energy (eV) = 2.5710 Total energy for state 14: -4201.90583495 au Multiplicity: Triplet Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z Strength : 0.0000000000 D( 217) --> V( 1) amplitude = -0.4205 D( 218) --> V( 1) amplitude = 0.2902 D( 218) --> V( 3) amplitude = 0.4218 D( 219) --> V( 2) amplitude = -0.2950 D( 224) --> V( 1) amplitude = -0.2126 D( 224) --> V( 3) amplitude = -0.5028 D( 225) --> V( 2) amplitude = 0.2139 Excited state 15: excitation energy (eV) = 3.3577 Total energy for state 15: -4201.87692185 au Multiplicity: Singlet Trans. Mom.: -0.4682 X 0.0613 Y -0.0040 Z Strength : 0.0183422702 D( 222) --> V( 1) amplitude = -0.2161 D( 222) --> V( 3) amplitude = -0.2269 D( 223) --> V( 1) amplitude = 0.8381 Excited state 16: excitation energy (eV) = 3.3584 Total energy for state 16: -4201.87689724 au Multiplicity: Singlet Trans. Mom.: -0.0617 X -0.4682 Y 0.0023 Z Strength : 0.0183531113 D( 221) --> V( 3) amplitude = 0.2330 D( 222) --> V( 3) amplitude = 0.2157 D( 223) --> V( 2) amplitude = 0.8381 --------------------------------------------------- SETman timing summary (seconds) CPU time 26639.90s System time 0.01s Wall time 5049.84s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -89.1540 -89.1540 -89.1540 -24.7950 -24.7950 -24.7950 -24.7917 -24.7917 -24.7917 -24.7906 -24.7906 -24.7906 -19.2259 -19.2259 -19.2258 -19.2249 -19.2249 -19.2249 -14.4688 -14.4688 -14.4688 -10.5049 -10.5049 -10.5049 -10.3449 -10.3449 -10.3449 -10.3140 -10.3140 -10.3140 -10.3126 -10.3126 -10.3126 -10.3063 -10.3063 -10.3063 -10.3029 -10.3028 -10.3028 -10.2899 -10.2899 -10.2898 -10.2663 -10.2663 -10.2662 -10.2601 -10.2601 -10.2601 -10.2482 -10.2482 -10.2482 -10.2452 -10.2452 -10.2452 -10.2439 -10.2439 -10.2439 -10.2375 -10.2374 -10.2374 -8.2187 -8.2186 -8.2186 -6.1726 -6.1725 -6.1725 -6.1725 -6.1724 -6.1724 -6.1720 -6.1720 -6.1720 -1.3970 -1.3970 -1.3970 -1.3074 -1.3074 -1.3074 -1.3045 -1.3045 -1.3045 -1.2056 -1.2055 -1.2055 -1.1056 -1.0989 -1.0989 -1.0978 -1.0978 -1.0978 -0.9943 -0.9910 -0.9909 -0.9388 -0.9368 -0.9368 -0.9306 -0.8973 -0.8973 -0.8799 -0.8684 -0.8684 -0.8380 -0.8327 -0.8327 -0.8284 -0.8192 -0.8191 -0.8095 -0.8045 -0.8045 -0.7821 -0.7740 -0.7740 -0.7327 -0.7327 -0.7262 -0.7072 -0.7049 -0.7049 -0.6994 -0.6994 -0.6992 -0.6862 -0.6734 -0.6734 -0.6682 -0.6682 -0.6682 -0.6635 -0.6614 -0.6614 -0.6525 -0.6525 -0.6503 -0.6323 -0.6323 -0.6234 -0.6120 -0.6052 -0.6052 -0.5856 -0.5852 -0.5851 -0.5806 -0.5665 -0.5665 -0.5661 -0.5599 -0.5598 -0.5543 -0.5515 -0.5515 -0.5457 -0.5392 -0.5392 -0.5389 -0.5382 -0.5381 -0.5381 -0.5346 -0.5325 -0.5325 -0.5312 -0.5312 -0.5207 -0.5180 -0.5153 -0.5153 -0.5110 -0.5110 -0.5067 -0.5031 -0.5031 -0.5026 -0.5019 -0.5019 -0.4969 -0.4945 -0.4945 -0.4892 -0.4780 -0.4780 -0.4780 -0.4772 -0.4769 -0.4769 -0.4690 -0.4690 -0.4573 -0.4547 -0.4547 -0.4346 -0.4323 -0.4279 -0.4279 -0.4250 -0.4250 -0.4230 -0.4209 -0.4209 -0.4209 -0.4187 -0.4187 -0.4100 -0.4079 -0.4079 -0.3987 -0.3882 -0.3882 -0.3872 -0.3862 -0.3862 -0.3739 -0.3626 -0.3626 -0.3483 -0.3461 -0.3461 -0.3179 -0.3145 -0.3144 -0.2943 -0.2606 -0.2606 -- Virtual -- -0.0753 -0.0753 -0.0744 -0.0009 -0.0009 0.0248 0.0414 0.0459 0.0459 0.0612 0.0613 0.0613 0.0735 0.0735 0.0743 0.0893 0.0893 0.0956 0.1000 0.1000 0.1097 0.1121 0.1121 0.1471 0.1519 0.1519 0.1552 0.1570 0.1571 0.1688 0.1705 0.1705 0.1769 0.1889 0.1889 0.1928 0.1929 0.1938 0.1982 0.1997 0.1997 0.2127 0.2156 0.2156 0.2207 0.2251 0.2251 0.2252 0.2362 0.2362 0.2434 0.2477 0.2477 0.2514 0.2570 0.2571 0.2571 0.2624 0.2666 0.2667 0.2687 0.2693 0.2693 0.2776 0.2776 0.2793 0.3000 0.3000 0.3012 0.3121 0.3121 0.3137 0.3229 0.3234 0.3234 0.3381 0.3381 0.3447 0.3597 0.3597 0.3715 0.3773 0.3782 0.3782 0.3839 0.3856 0.3856 0.3963 0.3963 0.4050 0.4099 0.4100 0.4131 0.4200 0.4242 0.4242 0.4407 0.4407 0.4434 0.4462 0.4462 0.4601 0.4721 0.4721 0.4790 0.4827 0.4839 0.4840 0.5040 0.5040 0.5158 0.5162 0.5162 0.5291 0.5305 0.5305 0.5314 0.5396 0.5402 0.5402 0.5514 0.5541 0.5541 0.5609 0.5615 0.5615 0.5722 0.5736 0.5737 0.5813 0.5843 0.5843 0.5919 0.5960 0.5960 0.5998 0.5998 0.6012 0.6017 0.6113 0.6113 0.6118 0.6203 0.6203 0.6213 0.6273 0.6299 0.6299 0.6416 0.6416 0.6419 0.6469 0.6469 0.6537 0.6547 0.6547 0.6604 0.6622 0.6622 0.6700 0.6700 0.6718 0.6740 0.6740 0.6816 0.6816 0.6823 0.6922 0.7021 0.7124 0.7145 0.7233 0.7233 0.7326 0.7327 0.7327 0.7422 0.7422 0.7619 0.7619 0.7703 0.7774 0.7814 0.7814 0.7968 0.7992 0.7992 0.8093 0.8093 0.8114 0.8270 0.8270 0.8335 0.8357 0.8366 0.8366 0.8443 0.8443 0.8444 0.8524 0.8524 0.8605 0.8661 0.8661 0.8681 0.8751 0.8751 0.8813 0.8852 0.8852 0.8854 0.8923 0.8923 0.9015 0.9025 0.9034 0.9035 0.9035 0.9082 0.9082 0.9161 0.9161 0.9223 0.9270 0.9270 0.9297 0.9349 0.9349 0.9454 0.9478 0.9478 0.9570 0.9638 0.9638 0.9689 0.9689 0.9706 0.9762 0.9904 0.9905 0.9980 1.0072 1.0072 1.0078 1.0133 1.0173 1.0173 1.0269 1.0269 1.0347 1.0383 1.0395 1.0395 1.0494 1.0494 1.0506 1.0616 1.0625 1.0625 1.0818 1.0846 1.0846 1.0889 1.0931 1.0931 1.1106 1.1106 1.1122 1.1146 1.1146 1.1150 1.1237 1.1237 1.1249 1.1415 1.1415 1.1443 1.1486 1.1486 1.1507 1.1565 1.1565 1.1652 1.1759 1.1759 1.1763 1.1815 1.1949 1.1949 1.2086 1.2101 1.2101 1.2153 1.2153 1.2184 1.2229 1.2275 1.2275 1.2416 1.2416 1.2427 1.2478 1.2551 1.2551 1.2649 1.2650 1.2692 1.2762 1.2762 1.2775 1.2886 1.2886 1.3031 1.3135 1.3135 1.3179 1.3316 1.3316 1.3379 1.3393 1.3393 1.3500 1.3681 1.3681 1.3688 1.3733 1.3733 1.3789 1.3790 1.3803 1.3825 1.3835 1.3836 1.3863 1.3990 1.3990 1.4048 1.4096 1.4156 1.4156 1.4220 1.4221 1.4224 1.4263 1.4263 1.4266 1.4370 1.4370 1.4473 1.4481 1.4481 1.4656 1.4767 1.4767 1.4793 1.4815 1.4815 1.4901 1.4901 1.4907 1.5038 1.5038 1.5054 1.5138 1.5175 1.5175 1.5251 1.5251 1.5252 1.5377 1.5378 1.5414 1.5414 1.5428 1.5629 1.5702 1.5789 1.5789 1.5806 1.5928 1.5928 1.6005 1.6099 1.6099 1.6356 1.6356 1.6462 1.6690 1.6690 1.6722 1.6779 1.6918 1.6918 1.7004 1.7090 1.7090 1.7182 1.7273 1.7399 1.7400 1.7489 1.7529 1.7537 1.7537 1.7547 1.7547 1.7623 1.7624 1.7634 1.7754 1.7754 1.7772 1.7910 1.7912 1.7912 1.7983 1.7983 1.8130 1.8167 1.8167 1.8271 1.8275 1.8275 1.8329 1.8329 1.8331 1.8521 1.8527 1.8527 1.8595 1.8595 1.8599 1.8638 1.8651 1.8651 1.8736 1.8831 1.8831 1.8831 1.8862 1.8863 1.8883 1.8920 1.8931 1.8931 1.9008 1.9008 1.9036 1.9069 1.9176 1.9176 1.9256 1.9256 1.9344 1.9438 1.9438 1.9506 1.9620 1.9620 1.9671 1.9693 1.9703 1.9703 1.9897 1.9897 1.9960 2.0078 2.0078 2.0149 2.0162 2.0162 2.0262 2.0283 2.0283 2.0292 2.0355 2.0355 2.0409 2.0440 2.0486 2.0487 2.0550 2.0567 2.0567 2.0617 2.0619 2.0619 2.0703 2.0703 2.0708 2.0836 2.0873 2.0873 2.1032 2.1034 2.1034 2.1191 2.1196 2.1197 2.1255 2.1255 2.1356 2.1402 2.1402 2.1472 2.1472 2.1483 2.1604 2.1628 2.1628 2.1643 2.1695 2.1695 2.1747 2.1796 2.1796 2.1831 2.1914 2.1914 2.2103 2.2192 2.2192 2.2252 2.2252 2.2263 2.2406 2.2406 2.2617 2.2646 2.2646 2.2752 2.2815 2.2815 2.2815 2.2873 2.2873 2.2930 2.2967 2.3013 2.3013 2.3102 2.3104 2.3104 2.3162 2.3216 2.3216 2.3249 2.3249 2.3316 2.3544 2.3661 2.3661 2.3787 2.3787 2.4020 2.4125 2.4126 2.4239 2.4301 2.4301 2.4431 2.4431 2.4437 2.4665 2.4834 2.4834 2.4887 2.4982 2.4982 2.5077 2.5091 2.5092 2.5130 2.5197 2.5198 2.5379 2.5469 2.5469 2.5682 2.5682 2.5722 2.6014 2.6014 2.6015 2.6116 2.6116 2.6274 2.6883 2.6897 2.6897 2.7026 2.7026 2.7044 2.7168 2.7168 2.7218 2.7321 2.7321 2.7365 2.7498 2.7498 2.7525 2.7688 2.7688 2.7741 2.7802 2.7805 2.7805 2.7857 2.7949 2.7949 2.8039 2.8060 2.8060 2.8256 2.8256 2.8275 2.8648 2.8649 2.8654 2.8755 2.8834 2.8834 2.8965 2.8965 2.9200 2.9299 2.9299 2.9332 2.9563 2.9563 2.9670 2.9881 3.0078 3.0078 3.0338 3.0339 3.0439 3.0439 3.0545 3.0620 3.0707 3.0708 3.0710 3.0797 3.0807 3.0807 3.0953 3.1297 3.1297 3.1341 3.1618 3.1619 3.2291 3.2291 3.2505 3.3898 3.4013 3.4013 3.4966 3.5009 3.5009 3.6384 3.9251 3.9273 3.9273 3.9958 3.9958 3.9997 4.0228 4.0237 4.0237 4.1465 4.1513 4.1513 4.1627 4.1637 4.1637 4.1811 4.1865 4.1865 4.2173 4.2173 4.2188 4.2376 4.2655 4.2655 4.2769 4.3004 4.3004 4.3544 4.3545 4.3560 4.4097 4.4097 4.4118 4.4853 4.4853 4.4891 4.4923 4.5473 4.5473 4.5831 4.5831 4.5834 4.5893 4.6039 4.6040 4.6320 4.6320 4.6475 4.7321 4.7321 4.7963 4.8319 4.8319 4.8321 4.8959 4.8959 5.0337 5.5810 5.5826 5.5829 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.013796 2 C 0.242679 3 C 0.060467 4 N -0.801200 5 C 0.306111 6 C -0.206654 7 C -0.211058 8 C -0.193493 9 C -0.203597 10 H 0.188039 11 H 0.193847 12 H 0.203100 13 H 0.191642 14 C 0.226069 15 C -0.425155 16 S 1.200422 17 C -0.035430 18 C -0.399782 19 O -0.489824 20 O -0.514477 21 H 0.263195 22 H 0.286081 23 C 0.857216 24 F -0.258426 25 F -0.249169 26 F -0.244872 27 C 0.014235 28 C 0.242937 29 C 0.060227 30 N -0.800882 31 C 0.306485 32 C -0.206612 33 C -0.211179 34 C -0.193390 35 C -0.203563 36 H 0.187766 37 H 0.193840 38 H 0.203146 39 H 0.191631 40 C 0.225965 41 C -0.425486 42 S 1.200987 43 C -0.035593 44 C -0.399684 45 O -0.489909 46 O -0.514549 47 H 0.263195 48 H 0.286140 49 C 0.857049 50 F -0.258443 51 F -0.249291 52 F -0.244750 53 C 0.014459 54 C 0.242595 55 C 0.060325 56 N -0.801141 57 C 0.306511 58 C -0.206504 59 C -0.211050 60 C -0.193557 61 C -0.203446 62 H 0.187848 63 H 0.193805 64 H 0.203174 65 H 0.191625 66 C 0.225698 67 C -0.425302 68 S 1.200273 69 C -0.035114 70 C -0.399918 71 O -0.489836 72 O -0.514423 73 H 0.263230 74 H 0.286107 75 C 0.857587 76 F -0.258509 77 F -0.249331 78 F -0.244903 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0005 Y -0.0018 Z -0.3216 Tot 0.3216 Quadrupole Moments (Debye-Ang) XX -413.6607 XY 0.0170 YY -413.6417 XZ -0.0045 YZ 0.0044 ZZ -349.4208 Octopole Moments (Debye-Ang^2) XXX -184.1191 XXY -300.6793 XYY 184.1031 YYY 300.5616 XXZ 20.0350 XYZ -0.0039 YYZ 20.0029 XZZ -0.0135 YZZ -0.0017 ZZZ 150.7188 Hexadecapole Moments (Debye-Ang^3) XXXX -31526.5869 XXXY 0.2278 XXYY -10508.7690 XYYY 0.2076 YYYY -31526.2213 XXXZ -139.1092 XXYZ 212.3545 XYYZ 139.0582 YYYZ -212.2638 XXZZ -5362.8901 XYZZ 0.0308 YYZZ -5362.8483 XZZZ -0.0164 YZZZ 0.0206 ZZZZ -4274.6176 ----------------------------------------------------------------- Created directory /scratch/qchem/qchem181762/plots Plotting density Total job time: 10050.88s(wall), 53046.93s(cpu) Mon Aug 22 12:18:57 2022 ************************************************************* * * * Thank you very much for using Q-Chem. 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