diff --git a/SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.log b/SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.log index 55a51c5..6a05d00 100644 --- a/SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.log +++ b/SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.log @@ -421,3 +421,6 @@ $end 7 8 0 4.378e-04 6.569e-04 -0.0062 n n 8 10 0 1.594e-04 2.338e-04 -0.0062 n n 9 4 0 6.929e-05 1.058e-04 -0.0062 n n Subspace collapsed. + 10 6 0 4.301e-05 6.753e-05 -0.0062 n n + 11 8 0 1.746e-05 2.956e-05 -0.0062 n n + 12 10 0 7.150e-06 1.228e-05 -0.0062 n n diff --git a/SF-TDDFT/m06-2x/6-31+G_d/CBD_sf_td_m06_2x_6_31G_d.inp b/SF-TDDFT/m06-2x/6-31+G_d/CBD_sf_td_m06_2x_6_31G_d.inp new file mode 100644 index 0000000..7003954 --- /dev/null +++ b/SF-TDDFT/m06-2x/6-31+G_d/CBD_sf_td_m06_2x_6_31G_d.inp @@ -0,0 +1,32 @@ +$comment +SF-M06-2X +$end + +$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 = M06-2X +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 diff --git a/SF-TDDFT/m06-2x/6-31+G_d/CBD_sf_td_m06_2x_6_31G_d.log b/SF-TDDFT/m06-2x/6-31+G_d/CBD_sf_td_m06_2x_6_31G_d.log new file mode 100644 index 0000000..31b51cb --- /dev/null +++ b/SF-TDDFT/m06-2x/6-31+G_d/CBD_sf_td_m06_2x_6_31G_d.log @@ -0,0 +1,471 @@ + +Running Job 1 of 1 6-31+G_d/CBD_sf_td_m06_2x_6_31G_d.inp +qchem 6-31+G_d/CBD_sf_td_m06_2x_6_31G_d.inp_16289.0 /mnt/beegfs/tmpdir/qchem16289/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_td_m06_2x_6_31G_d.inp_16289.0 /mnt/beegfs/tmpdir/qchem16289/ + 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 09:57:44 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem16289// + 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-M06-2X +$end + +$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 = M06-2X +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: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-3 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 -155.6808274339 4.04e-02 + 2 -154.5236869118 2.65e-03 + 3 -154.5374122792 2.03e-03 + 4 -154.5518353293 2.03e-04 + 5 -154.5520318749 3.27e-05 + 6 -154.5520384158 1.01e-05 + 7 -154.5520393316 2.04e-06 + 8 -154.5520393685 3.61e-07 + 9 -154.5520393693 4.54e-08 + 10 -154.5520393692 5.39e-09 + 11 -154.5520393694 5.26e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 29.86s wall 30.00s + = 2.004308023 + SCF energy in the final basis set = -154.5520393694 + Total energy in the final basis set = -154.5520393694 + + 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 0.017879 0.001522 + 2 0 20 0.004322 0.000952 + 3 0 20 0.002742 0.001350 + 4 1 19 0.001280 0.000690 + 5 9 11 0.001927 0.001049 + 6 14 6 0.000402 0.000240 + 7 16 4 0.000081 0.000042 + 8 18 2 0.000019 0.000006 + 9 20 0 0.000009 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -1.9337 + Total energy for state 1: -154.62310192 au + : 0.0281 + S( 1) --> S( 2) amplitude = -0.1712 alpha + S( 2) --> S( 1) amplitude = 0.9676 alpha + + Excited state 2: excitation energy (eV) = -0.4566 + Total energy for state 2: -154.56881791 au + : 2.0115 + S( 1) --> S( 1) amplitude = 0.6967 alpha + S( 2) --> S( 2) amplitude = -0.6814 alpha + S( 2) --> V( 12) amplitude = -0.1851 alpha + + Excited state 3: excitation energy (eV) = 0.9015 + Total energy for state 3: -154.51891075 au + : 0.0135 + S( 1) --> S( 1) amplitude = 0.7007 alpha + S( 2) --> S( 2) amplitude = 0.6978 alpha + + Excited state 4: excitation energy (eV) = 2.4444 + Total energy for state 4: -154.46220915 au + : 0.0388 + S( 1) --> S( 2) amplitude = 0.9442 alpha + S( 1) --> V( 12) amplitude = 0.2265 alpha + S( 2) --> S( 1) amplitude = 0.2021 alpha + + Excited state 5: excitation energy (eV) = 3.4841 + Total energy for state 5: -154.42400083 au + : 1.0073 + S( 2) --> V( 1) amplitude = 0.9664 alpha + S( 2) --> V( 7) amplitude = 0.2191 alpha + + Excited state 6: excitation energy (eV) = 3.4856 + Total energy for state 6: -154.42394466 au + : 1.0134 + D( 13) --> S( 1) amplitude = 0.7296 + S( 2) --> V( 2) amplitude = -0.6175 alpha + S( 2) --> V( 18) amplitude = -0.1919 alpha + + Excited state 7: excitation energy (eV) = 3.6541 + Total energy for state 7: -154.41775349 au + : 1.0099 + D( 13) --> S( 1) amplitude = 0.6525 + S( 2) --> V( 2) amplitude = 0.7264 alpha + + Excited state 8: excitation energy (eV) = 3.7873 + Total energy for state 8: -154.41286039 au + : 1.0068 + D( 12) --> S( 1) amplitude = -0.6019 + S( 2) --> V( 9) amplitude = 0.6294 alpha + S( 2) --> V( 16) amplitude = 0.4617 alpha + + Excited state 9: excitation energy (eV) = 3.8074 + Total energy for state 9: -154.41211820 au + : 1.0081 + S( 2) --> V( 3) amplitude = 0.9836 alpha + + Excited state 10: excitation energy (eV) = 4.0862 + Total energy for state 10: -154.40187385 au + : 1.0057 + S( 2) --> V( 5) amplitude = 0.9904 alpha + + Excited state 11: excitation energy (eV) = 4.5256 + Total energy for state 11: -154.38572726 au + : 1.0064 + S( 2) --> V( 1) amplitude = -0.2213 alpha + S( 2) --> V( 6) amplitude = 0.2931 alpha + S( 2) --> V( 7) amplitude = 0.9208 alpha + + Excited state 12: excitation energy (eV) = 4.6034 + Total energy for state 12: -154.38286867 au + : 1.0092 + S( 2) --> V( 4) amplitude = 0.9693 alpha + + Excited state 13: excitation energy (eV) = 4.9089 + Total energy for state 13: -154.37164147 au + : 1.0066 + S( 2) --> V( 6) amplitude = 0.9504 alpha + S( 2) --> V( 7) amplitude = -0.3034 alpha + + Excited state 14: excitation energy (eV) = 5.3170 + Total energy for state 14: -154.35664445 au + : 1.0087 + S( 2) --> V( 2) amplitude = -0.2411 alpha + S( 2) --> V( 10) amplitude = 0.8573 alpha + S( 2) --> V( 18) amplitude = 0.4024 alpha + + Excited state 15: excitation energy (eV) = 5.3724 + Total energy for state 15: -154.35460799 au + : 1.0125 + D( 10) --> S( 1) amplitude = -0.5104 + D( 13) --> S( 2) amplitude = -0.8226 + D( 13) --> V( 12) amplitude = -0.2025 + + Excited state 16: excitation energy (eV) = 5.3808 + Total energy for state 16: -154.35429934 au + : 1.0295 + D( 11) --> S( 1) amplitude = -0.9721 + + Excited state 17: excitation energy (eV) = 5.4480 + Total energy for state 17: -154.35182852 au + : 1.0012 + S( 2) --> V( 8) amplitude = 0.9858 alpha + + Excited state 18: excitation energy (eV) = 5.6752 + Total energy for state 18: -154.34347860 au + : 1.0038 + S( 2) --> S( 2) amplitude = -0.2182 alpha + S( 2) --> V( 12) amplitude = 0.9675 alpha + + Excited state 19: excitation energy (eV) = 5.7319 + Total energy for state 19: -154.34139643 au + : 1.0038 + D( 12) --> S( 1) amplitude = 0.6728 + S( 1) --> V( 5) amplitude = -0.2794 alpha + S( 2) --> V( 9) amplitude = 0.6719 alpha + + Excited state 20: excitation energy (eV) = 5.7459 + Total energy for state 20: -154.34088089 au + : 1.0106 + S( 1) --> V( 1) amplitude = 0.9545 alpha + S( 1) --> V( 7) amplitude = 0.2339 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 4.22s + System time 0.00s + Wall time 5.46s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.568 -10.568 -10.568 -10.567 -0.993 -0.781 -0.705 -0.605 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.600 -0.470 -0.467 -0.459 -0.386 -0.274 -0.190 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.032 0.039 0.040 0.054 0.079 0.093 0.093 0.109 + 4 B3u 4 B2u 5 Ag 3 B1g 1 Au 6 Ag 2 B1u 5 B3u + 0.116 0.119 0.122 0.138 0.168 0.179 0.190 0.205 + 7 Ag 2 B2g 5 B2u 2 B3g 4 B1g 2 Au 6 B3u 6 B2u + 0.207 0.231 0.240 0.294 0.297 0.311 0.370 0.373 + 7 B3u 5 B1g 8 Ag 6 B1g 7 B2u 8 B3u 7 B1g 8 B2u + 0.616 0.636 0.708 0.712 0.721 0.729 0.747 0.787 + 9 Ag 8 B1g 9 B3u 3 B1u 3 B2g 10 Ag 3 B3g 3 Au + 0.808 0.874 0.886 0.909 0.960 0.983 1.048 1.060 + 9 B2u 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u 11 B3u 12 Ag + 1.103 1.222 1.254 1.317 1.317 1.392 1.539 1.599 + 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u 4 B2g 4 B3g + 1.654 1.658 1.767 1.923 2.038 2.040 2.102 2.266 + 13 Ag 12 B1g 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au + 2.315 2.402 2.450 2.492 2.565 2.658 2.742 2.928 + 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g + 3.040 + 15 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.565 -10.565 -10.564 -10.564 -0.970 -0.756 -0.683 -0.591 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.587 -0.459 -0.447 -0.376 -0.373 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u + -- Virtual -- + -0.076 -0.013 0.031 0.033 0.037 0.060 0.062 0.080 + 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag + 0.093 0.104 0.106 0.110 0.120 0.123 0.170 0.171 + 7 Ag 2 B2g 1 Au 5 B3u 5 B2u 2 B3g 6 B3u 4 B1g + 0.173 0.215 0.216 0.216 0.247 0.287 0.306 0.321 + 6 B2u 2 Au 5 B1g 7 B3u 8 Ag 6 B1g 7 B2u 8 B3u + 0.386 0.386 0.623 0.652 0.716 0.734 0.748 0.754 + 8 B2u 7 B1g 9 Ag 8 B1g 9 B3u 10 Ag 3 B1u 3 B2g + 0.782 0.815 0.823 0.888 0.901 0.925 0.979 0.999 + 3 B3g 3 Au 9 B2u 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u + 1.059 1.081 1.122 1.244 1.271 1.331 1.361 1.444 + 11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u + 1.589 1.644 1.684 1.688 1.797 1.956 2.077 2.077 + 4 B2g 4 B3g 12 B1g 13 Ag 14 Ag 13 B2u 13 B3u 5 B2g + 2.134 2.306 2.360 2.444 2.497 2.544 2.608 2.695 + 15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g + 2.791 2.995 3.079 + 15 B2u 14 B1g 15 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.219349 0.527523 + 2 C -0.219349 0.527523 + 3 C -0.219349 0.527523 + 4 C -0.219349 0.527523 + 5 H 0.219349 -0.027523 + 6 H 0.219349 -0.027523 + 7 H 0.219349 -0.027523 + 8 H 0.219349 -0.027523 + -------------------------------------------------------- + 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 -20.8431 XY 0.0000 YY -22.7407 + XZ -0.0000 YZ 0.0000 ZZ -27.7743 + 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 -135.6734 XXXY 0.0000 XXYY -33.2603 + XYYY 0.0000 YYYY -118.4216 XXXZ -0.0000 + XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 + XXZZ -33.5454 XYZZ -0.0000 YYZZ -31.0056 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -37.7736 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\MonFeb109:58:202021MonFeb109:58:202021\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: 35.63s(wall), 34.19s(cpu) + Mon Feb 1 09:58:20 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-TDDFT/m06-2x/AVDZ/CBD_sf_td_m06_2x_avdz.inp b/SF-TDDFT/m06-2x/AVDZ/CBD_sf_td_m06_2x_avdz.inp new file mode 100644 index 0000000..3db34b8 --- /dev/null +++ b/SF-TDDFT/m06-2x/AVDZ/CBD_sf_td_m06_2x_avdz.inp @@ -0,0 +1,31 @@ +$comment +SF-M06-2X +$end + +$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 = M06-2X +BASIS = aug-cc-pVDZ +SCF_CONVERGENCE = 9 +THRESH = 12 +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 diff --git a/SF-TDDFT/m06-2x/AVDZ/CBD_sf_td_m06_2x_avdz.log b/SF-TDDFT/m06-2x/AVDZ/CBD_sf_td_m06_2x_avdz.log new file mode 100644 index 0000000..e8dbdfa --- /dev/null +++ b/SF-TDDFT/m06-2x/AVDZ/CBD_sf_td_m06_2x_avdz.log @@ -0,0 +1,498 @@ + +Running Job 1 of 1 AVDZ/CBD_sf_td_m06_2x_avdz.inp +qchem AVDZ/CBD_sf_td_m06_2x_avdz.inp_16553.0 /mnt/beegfs/tmpdir/qchem16553/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_td_m06_2x_avdz.inp_16553.0 /mnt/beegfs/tmpdir/qchem16553/ + 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 10:01:36 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem16553// + 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-M06-2X +$end + +$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 = M06-2X +BASIS = aug-cc-pVDZ +SCF_CONVERGENCE = 9 +THRESH = 12 +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 + Requested basis set is aug-cc-pVDZ + There are 56 shells and 128 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 1596 shell pairs + There are 8396 function pairs ( 9496 Cartesian) + Smallest overlap matrix eigenvalue = 1.04E-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: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-3 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 -155.7292634667 2.62e-02 + 2 -154.5341141993 2.01e-03 + 3 -154.5484961440 1.66e-03 + 4 -154.5731868731 1.32e-04 + 5 -154.5734028694 2.20e-05 + 6 -154.5734100211 6.69e-06 + 7 -154.5734110547 1.39e-06 + 8 -154.5734110977 3.14e-07 + 9 -154.5734111012 3.39e-08 + 10 -154.5734110969 4.58e-09 + 11 -154.5734111028 8.95e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 57.24s wall 57.00s + = 2.004771335 + SCF energy in the final basis set = -154.5734111028 + Total energy in the final basis set = -154.5734111028 + + 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 0.013305 0.001160 + 2 0 20 0.003202 0.000718 + 3 0 20 0.001032 0.000373 + 4 1 19 0.000875 0.000601 + 5 9 11 0.000910 0.000736 + 6 14 6 0.000684 0.000396 + 7 15 5 0.000142 0.000081 + 8 17 3 0.000025 0.000012 + 9 19 1 0.000009 0.000002 + 10 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) = -1.9224 + Total energy for state 1: -154.64405669 au + : 0.0282 + S( 1) --> S( 2) amplitude = 0.1694 alpha + S( 2) --> S( 1) amplitude = 0.9687 alpha + + Excited state 2: excitation energy (eV) = -0.4555 + Total energy for state 2: -154.59015203 au + : 2.0129 + S( 1) --> S( 1) amplitude = 0.6992 alpha + S( 2) --> S( 2) amplitude = 0.6807 alpha + S( 2) --> V( 12) amplitude = 0.1763 alpha + + Excited state 3: excitation energy (eV) = 0.8623 + Total energy for state 3: -154.54172216 au + : 0.0156 + S( 1) --> S( 1) amplitude = -0.6986 alpha + S( 2) --> S( 2) amplitude = 0.6992 alpha + + Excited state 4: excitation energy (eV) = 2.4372 + Total energy for state 4: -154.48384432 au + : 0.0387 + S( 1) --> S( 2) amplitude = 0.9458 alpha + S( 1) --> V( 12) amplitude = 0.2178 alpha + S( 2) --> S( 1) amplitude = -0.1990 alpha + + Excited state 5: excitation energy (eV) = 3.1235 + Total energy for state 5: -154.45862607 au + : 1.0069 + S( 2) --> V( 1) amplitude = 0.9649 alpha + S( 2) --> V( 7) amplitude = -0.1594 alpha + S( 2) --> V( 15) amplitude = -0.1798 alpha + + Excited state 6: excitation energy (eV) = 3.3864 + Total energy for state 6: -154.44896233 au + : 1.0145 + D( 13) --> S( 1) amplitude = 0.7860 + S( 2) --> V( 2) amplitude = 0.5256 alpha + S( 2) --> V( 8) amplitude = -0.2184 alpha + S( 2) --> V( 21) amplitude = 0.1594 alpha + + Excited state 7: excitation energy (eV) = 3.5287 + Total energy for state 7: -154.44373366 au + : 1.0095 + D( 13) --> S( 1) amplitude = -0.5822 + S( 2) --> V( 2) amplitude = 0.7621 alpha + S( 2) --> V( 8) amplitude = -0.2099 alpha + + Excited state 8: excitation energy (eV) = 3.6697 + Total energy for state 8: -154.43855042 au + : 1.0080 + S( 2) --> V( 3) amplitude = 0.9568 alpha + S( 2) --> V( 9) amplitude = -0.2411 alpha + + Excited state 9: excitation energy (eV) = 3.7389 + Total energy for state 9: -154.43600779 au + : 1.0072 + D( 12) --> S( 1) amplitude = -0.5946 + S( 2) --> V( 11) amplitude = 0.6151 alpha + S( 2) --> V( 20) amplitude = 0.4856 alpha + + Excited state 10: excitation energy (eV) = 3.9763 + Total energy for state 10: -154.42728324 au + : 1.0063 + S( 2) --> V( 5) amplitude = 0.9927 alpha + + Excited state 11: excitation energy (eV) = 4.4066 + Total energy for state 11: -154.41147053 au + : 1.0081 + S( 2) --> V( 4) amplitude = 0.9465 alpha + S( 2) --> V( 13) amplitude = -0.2715 alpha + + Excited state 12: excitation energy (eV) = 4.4157 + Total energy for state 12: -154.41113722 au + : 1.0068 + S( 2) --> V( 1) amplitude = 0.1733 alpha + S( 2) --> V( 6) amplitude = -0.3562 alpha + S( 2) --> V( 7) amplitude = 0.9017 alpha + + Excited state 13: excitation energy (eV) = 4.8247 + Total energy for state 13: -154.39610790 au + : 1.0071 + S( 2) --> V( 6) amplitude = 0.9249 alpha + S( 2) --> V( 7) amplitude = 0.3656 alpha + + Excited state 14: excitation energy (eV) = 4.9367 + Total energy for state 14: -154.39199137 au + : 1.0090 + S( 2) --> V( 2) amplitude = 0.3357 alpha + S( 2) --> V( 8) amplitude = 0.7969 alpha + S( 2) --> V( 21) amplitude = -0.4690 alpha + + Excited state 15: excitation energy (eV) = 5.2347 + Total energy for state 15: -154.38103826 au + : 1.0148 + D( 10) --> S( 1) amplitude = 0.5133 + D( 13) --> S( 2) amplitude = 0.8219 + D( 13) --> V( 12) amplitude = 0.1948 + + Excited state 16: excitation energy (eV) = 5.3102 + Total energy for state 16: -154.37826345 au + : 1.0019 + S( 2) --> V( 10) amplitude = 0.9861 alpha + + Excited state 17: excitation energy (eV) = 5.3305 + Total energy for state 17: -154.37751839 au + : 1.0310 + D( 11) --> S( 1) amplitude = 0.9587 + + Excited state 18: excitation energy (eV) = 5.3815 + Total energy for state 18: -154.37564579 au + : 1.0098 + D( 11) --> S( 1) amplitude = -0.1609 + S( 1) --> V( 1) amplitude = 0.9416 alpha + S( 1) --> V( 7) amplitude = -0.1643 alpha + S( 1) --> V( 15) amplitude = -0.1809 alpha + + Excited state 19: excitation energy (eV) = 5.5718 + Total energy for state 19: -154.36865218 au + : 1.0048 + S( 2) --> S( 2) amplitude = -0.2123 alpha + S( 2) --> V( 12) amplitude = 0.9680 alpha + + Excited state 20: excitation energy (eV) = 5.6249 + Total energy for state 20: -154.36670023 au + : 1.0086 + S( 1) --> V( 2) amplitude = 0.4750 alpha + S( 1) --> V( 8) amplitude = -0.1721 alpha + S( 2) --> V( 3) amplitude = 0.1791 alpha + S( 2) --> V( 9) amplitude = 0.8087 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 26.93s + System time 0.00s + Wall time 29.75s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.572 -10.572 -10.571 -10.571 -0.993 -0.782 -0.705 -0.603 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.598 -0.468 -0.467 -0.459 -0.384 -0.275 -0.191 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.001 0.009 0.011 0.029 0.074 0.074 0.076 0.081 + 5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 5 B3u + 0.087 0.090 0.097 0.112 0.116 0.121 0.121 0.133 + 7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag + 0.146 0.147 0.175 0.202 0.222 0.225 0.264 0.269 + 2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u + 0.296 0.310 0.318 0.328 0.337 0.339 0.375 0.378 + 7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u 11 Ag 3 B2g + 0.381 0.389 0.413 0.438 0.440 0.484 0.486 0.486 + 4 B1u 3 B3g 10 B3u 12 Ag 3 Au 9 B1g 10 B2u 11 B3u + 0.509 0.516 0.518 0.526 0.540 0.564 0.585 0.588 + 11 B2u 4 B3g 4 B2g 13 Ag 12 B3u 10 B1g 12 B2u 5 B1u + 0.618 0.623 0.642 0.648 0.653 0.717 0.739 0.744 + 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g + 0.751 0.768 0.820 0.835 0.884 0.892 0.909 0.930 + 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g 14 B2u 15 B2u + 0.951 1.002 1.015 1.110 1.146 1.171 1.208 1.240 + 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u + 1.290 1.314 1.321 1.380 1.400 1.420 1.445 1.476 + 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g + 1.510 1.514 1.559 1.589 1.605 1.606 1.629 1.677 + 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g + 1.710 1.744 1.799 1.890 1.900 1.925 1.957 1.977 + 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g + 1.991 2.011 2.097 2.111 2.212 2.356 2.418 2.432 + 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u + 2.440 2.453 2.458 2.599 2.698 3.151 3.270 3.326 + 21 B2u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u + 4.099 + 23 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.570 -10.569 -10.569 -10.568 -0.970 -0.755 -0.681 -0.589 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.584 -0.457 -0.447 -0.380 -0.371 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u + -- Virtual -- + -0.078 -0.015 0.007 0.017 0.021 0.039 0.054 0.071 + 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag + 0.078 0.087 0.091 0.093 0.101 0.111 0.118 0.123 + 7 Ag 5 B3u 5 B2u 2 B2g 1 Au 2 B3g 4 B1g 6 B3u + 0.125 0.127 0.156 0.171 0.187 0.193 0.194 0.232 + 8 Ag 6 B2u 5 B1g 7 B3u 7 B2u 2 Au 8 B3u 9 Ag + 0.259 0.277 0.278 0.301 0.328 0.337 0.340 0.347 + 6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u + 0.370 0.375 0.376 0.380 0.423 0.435 0.442 0.482 + 3 B2g 11 Ag 3 B3g 4 B1u 10 B3u 12 Ag 3 Au 11 B3u + 0.489 0.497 0.504 0.506 0.511 0.530 0.532 0.578 + 10 B2u 9 B1g 11 B2u 4 B2g 4 B3g 13 Ag 12 B3u 5 B1u + 0.579 0.581 0.614 0.622 0.644 0.648 0.683 0.704 + 10 B1g 12 B2u 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 4 Au + 0.707 0.722 0.739 0.757 0.823 0.841 0.892 0.899 + 5 B2g 12 B1g 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g + 0.902 0.939 0.963 0.993 1.014 1.102 1.132 1.172 + 14 B2u 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag + 1.199 1.253 1.303 1.309 1.317 1.398 1.402 1.434 + 6 Au 7 B1u 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag + 1.445 1.467 1.516 1.532 1.562 1.579 1.623 1.627 + 17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u + 1.649 1.695 1.714 1.752 1.811 1.898 1.912 1.938 + 18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag + 1.973 2.010 2.010 2.028 2.109 2.130 2.229 2.368 + 20 B3u 8 Au 19 B1g 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g + 2.437 2.451 2.465 2.473 2.475 2.621 2.719 3.175 + 9 Au 21 B3u 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g + 3.282 3.337 4.095 + 23 B3u 23 B2u 23 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C 0.394407 0.522123 + 2 C 0.394407 0.522123 + 3 C 0.394407 0.522123 + 4 C 0.394407 0.522123 + 5 H -0.394407 -0.022123 + 6 H -0.394407 -0.022123 + 7 H -0.394407 -0.022123 + 8 H -0.394407 -0.022123 + -------------------------------------------------------- + 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 -20.8586 XY -0.0000 YY -22.7818 + XZ 0.0000 YZ 0.0000 ZZ -27.5729 + 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 -136.1035 XXXY 0.0000 XXYY -32.3209 + XYYY 0.0000 YYYY -118.7372 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -32.9757 XYZZ 0.0000 YYZZ -30.3434 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -36.2460 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonFeb110:03:052021MonFeb110:03:052021\0\\#,ProcedureUnspecified,BasisUnspecified,\\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: 88.02s(wall), 84.31s(cpu) + Mon Feb 1 10:03:05 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-TDDFT/m06-2x/AVQZ/CBD_sf_td_m06_2x_avqz.inp b/SF-TDDFT/m06-2x/AVQZ/CBD_sf_td_m06_2x_avqz.inp new file mode 100644 index 0000000..c0dbf34 --- /dev/null +++ b/SF-TDDFT/m06-2x/AVQZ/CBD_sf_td_m06_2x_avqz.inp @@ -0,0 +1,31 @@ +$comment +SF-M06-2X +$end + +$molecule +0 3 +C -1.47868321 -1.27004715 0.00000000 +C 1.47868321 -1.27004715 0.00000000 +C -1.47868321 1.27004715 0.00000000 +C 1.47868321 1.27004715 0.00000000 +H -2.91448237 -2.70994518 -0.00000000 +H 2.91448237 -2.70994518 0.00000000 +H -2.91448237 2.70994518 0.00000000 +H 2.91448237 2.70994518 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = M06-2X +BASIS = aug-cc-pVQZ +SCF_CONVERGENCE = 9 +THRESH = 12 +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 diff --git a/SF-TDDFT/m06-2x/AVQZ/CBD_sf_td_m06_2x_avqz.log b/SF-TDDFT/m06-2x/AVQZ/CBD_sf_td_m06_2x_avqz.log new file mode 100644 index 0000000..5983778 --- /dev/null +++ b/SF-TDDFT/m06-2x/AVQZ/CBD_sf_td_m06_2x_avqz.log @@ -0,0 +1,299 @@ + +Running Job 1 of 1 AVQZ/CBD_sf_td_m06_2x_avqz.inp +qchem AVQZ/CBD_sf_td_m06_2x_avqz.inp_17057.0 /mnt/beegfs/tmpdir/qchem17057/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_m06_2x_avqz.inp_17057.0 /mnt/beegfs/tmpdir/qchem17057/ + 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 10:23:07 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem17057// + 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-M06-2X +$end + +$molecule +0 3 +C -1.47868321 -1.27004715 0.00000000 +C 1.47868321 -1.27004715 0.00000000 +C -1.47868321 1.27004715 0.00000000 +C 1.47868321 1.27004715 0.00000000 +H -2.91448237 -2.70994518 -0.00000000 +H 2.91448237 -2.70994518 0.00000000 +H -2.91448237 2.70994518 0.00000000 +H 2.91448237 2.70994518 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = M06-2X +BASIS = aug-cc-pVQZ +SCF_CONVERGENCE = 9 +THRESH = 12 +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 1.4786832100 1.2700471500 -0.0000000000 + 2 C -1.4786832100 1.2700471500 0.0000000000 + 3 C 1.4786832100 -1.2700471500 -0.0000000000 + 4 C -1.4786832100 -1.2700471500 0.0000000000 + 5 H 2.9144823700 2.7099451800 -0.0000000000 + 6 H -2.9144823700 2.7099451800 0.0000000000 + 7 H 2.9144823700 -2.7099451800 -0.0000000000 + 8 H -2.9144823700 -2.7099451800 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 52.30311973 hartrees + There are 15 alpha and 13 beta electrons + Requested basis set is aug-cc-pVQZ + There are 136 shells and 504 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) 2.957366 + C ( 3) 2.540094 3.898473 + C ( 4) 3.898473 2.540094 2.957366 + H ( 5) 2.033427 4.623117 4.231059 5.927921 + H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965 + H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400 + H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890 + H ( 7) + H ( 8) 5.828965 + + A cutoff of 1.0D-12 yielded 7720 shell pairs + There are 105568 function pairs ( 171016 Cartesian) + Smallest overlap matrix eigenvalue = 3.74E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000080 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: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-3 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 -152.4664951920 7.63e-04 + 2 -153.2630429750 7.81e-04 + 3 -153.3457365466 5.16e-04 + 4 -153.4074118416 8.95e-05 + 5 -153.4099422880 2.99e-05 + 6 -153.4108519253 2.59e-05 + 7 -153.4114524168 2.66e-05 + 8 -153.4066969866 2.22e-05 + 9 -153.4053293962 2.06e-05 + 10 -153.4041087979 1.41e-05 + 11 -153.4006592748 5.88e-05 + 12 -153.4014302716 4.99e-05 + 13 -153.4013655578 5.05e-05 + 14 -153.4017146522 4.77e-05 + 15 -153.4017436312 4.79e-05 + 16 -153.4018516696 4.74e-05 + 17 -153.4015287671 5.08e-05 + 18 -153.4014290354 5.07e-05 + 19 -153.4015452554 4.85e-05 + 20 -153.4014296515 4.97e-05 + 21 -153.4015441216 4.70e-05 + 22 -153.4015486811 4.91e-05 + 23 -153.4022707269 3.83e-05 + 24 -153.4023384568 3.83e-05 + 25 -153.4037389501 2.72e-05 + 26 -153.4022731853 2.85e-05 + 27 -153.3997374669 5.09e-05 + 28 -153.3998857016 5.07e-05 + 29 -153.4003091735 4.97e-05 + 30 -153.4002834138 4.94e-05 + 31 -153.3998843985 5.43e-05 + 32 -153.3996944067 5.62e-05 + 33 -153.3995893939 5.72e-05 + 34 -153.3996892292 5.62e-05 + 35 -153.3992408465 6.05e-05 + 36 -153.3993911579 5.91e-05 + 37 -153.3993940987 5.89e-05 + 38 -153.3998599548 5.37e-05 + 39 -153.3998137414 5.44e-05 + 40 -153.3976356338 7.62e-05 + 41 -153.4058531945 6.59e-05 + 42 -153.4010309187 4.30e-05 + 43 -153.4011394040 4.21e-05 + 44 -153.4012547840 3.98e-05 + 45 -153.4012574155 3.98e-05 + 46 -153.4012422436 3.99e-05 + 47 -153.4011065662 4.07e-05 + 48 -153.4014599390 3.89e-05 + 49 -153.4020474150 3.91e-05 + 50 -153.4021360841 3.88e-05 + 51 -153.4021219078 3.86e-05 + 52 -153.4020867932 3.85e-05 + 53 -153.4020614118 3.87e-05 + 54 -153.4016655533 3.93e-05 + 55 -153.4016673067 3.93e-05 + 56 -153.4022233268 4.00e-05 + 57 -153.4020477330 3.77e-05 + 58 -153.4024948719 3.58e-05 + 59 -153.4021188322 3.88e-05 + 60 -153.4022930315 3.80e-05 + 61 -153.4023530092 3.71e-05 + 62 -153.4023274334 3.75e-05 + 63 -153.4034484921 3.24e-05 + 64 -153.4032745420 2.51e-05 + 65 -153.4030991199 2.52e-05 + 66 -153.4022841959 2.92e-05 + 67 -153.4023634565 2.89e-05 + 68 -153.4023600627 2.88e-05 + 69 -153.4026306159 2.68e-05 + 70 -153.4024282360 2.59e-05 + 71 -153.4026339053 2.53e-05 + 72 -153.4014732159 3.33e-05 + 73 -153.4032177386 4.03e-05 + 74 -153.4027865030 3.74e-05 + 75 -153.4031424987 4.15e-05 + 76 -153.4028040513 4.05e-05 + 77 -153.4026099376 4.03e-05 + 78 -153.4039329065 4.54e-05 + 79 -153.4039414897 5.11e-05 + 80 -153.4038875846 5.12e-05 + 81 -153.4038633815 5.11e-05 + 82 -153.4035701306 4.66e-05 + 83 -153.4036181348 4.81e-05 + 84 -153.4038693193 5.16e-05 + 85 -153.4039013693 5.29e-05 + 86 -153.4037709425 4.96e-05 + 87 -153.4031015982 4.63e-05 + 88 -153.4029416579 2.69e-05 + 89 -153.4038610351 2.96e-05 + 90 -153.4027637810 3.05e-05 + 91 -153.4027707344 1.85e-05 + 92 -153.4025493385 1.52e-05 + 93 -153.4012500218 2.07e-05 + 94 -153.4064957349 8.33e-05 + 95 -153.4068556220 9.41e-05 + 96 -153.4062725935 8.67e-05 + 97 -153.4062031878 8.55e-05 + 98 -153.4056959576 7.76e-05 + 99 -153.4053919492 7.25e-05 + 100 -153.4059272578 8.15e-05 +gen_scfman_exception: SCF failed to converge + + Q-Chem fatal error occurred in module libgscf/gen_scfman/gen_scfman_main.C, line 183: + + Error in gen_scfman + + + Please submit a crash report at q-chem.com/reporter + + diff --git a/SF-TDDFT/m06-2x/AVTZ/CBD_sf_td_m06_2x_avtz.inp b/SF-TDDFT/m06-2x/AVTZ/CBD_sf_td_m06_2x_avtz.inp new file mode 100644 index 0000000..d94266e --- /dev/null +++ b/SF-TDDFT/m06-2x/AVTZ/CBD_sf_td_m06_2x_avtz.inp @@ -0,0 +1,31 @@ +$comment +SF-M06-2X +$end + +$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 = M06-2X +BASIS = aug-cc-pVTZ +SCF_CONVERGENCE = 9 +THRESH = 12 +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 diff --git a/SF-TDDFT/m06-2x/AVTZ/CBD_sf_td_m06_2x_avtz.log b/SF-TDDFT/m06-2x/AVTZ/CBD_sf_td_m06_2x_avtz.log new file mode 100644 index 0000000..d41509e --- /dev/null +++ b/SF-TDDFT/m06-2x/AVTZ/CBD_sf_td_m06_2x_avtz.log @@ -0,0 +1,589 @@ + +Running Job 1 of 1 AVTZ/CBD_sf_td_m06_2x_avtz.inp +qchem AVTZ/CBD_sf_td_m06_2x_avtz.inp_16751.0 /mnt/beegfs/tmpdir/qchem16751/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_td_m06_2x_avtz.inp_16751.0 /mnt/beegfs/tmpdir/qchem16751/ + 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 10:03:07 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem16751// + 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-M06-2X +$end + +$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 = M06-2X +BASIS = aug-cc-pVTZ +SCF_CONVERGENCE = 9 +THRESH = 12 +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 + Requested basis set is aug-cc-pVTZ + There are 92 shells and 276 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 4260 shell pairs + There are 38516 function pairs ( 51904 Cartesian) + Smallest overlap matrix eigenvalue = 3.19E-06 + + 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: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-3 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 -155.7339796787 1.22e-02 + 2 -154.5650556618 1.06e-03 + 3 -154.5807382302 8.66e-04 + 4 -154.6094591823 8.30e-05 + 5 -154.6097814106 1.41e-05 + 6 -154.6097923453 3.87e-06 + 7 -154.6097935902 9.02e-07 + 8 -154.6097937599 2.09e-07 + 9 -154.6097937381 3.35e-08 + 10 -154.6097937264 4.47e-09 + 11 -154.6097937712 4.86e-09 + 12 -154.6097937060 1.30e-09 + 13 -154.6097937379 1.76e-09 + 14 -154.6097938036 4.05e-09 + 15 -154.6097937511 2.48e-09 + 16 -154.6097937510 1.30e-09 + 17 -154.6097937241 1.70e-09 + 18 -154.6097937131 1.61e-09 + 19 -154.6097937285 1.65e-09 + 20 -154.6097937147 1.33e-09 + 21 -154.6097937398 1.70e-09 + 22 -154.6097937027 1.44e-09 + 23 -154.6097937612 1.84e-09 + 24 -154.6097937773 4.60e-09 + 25 -154.6097937600 2.68e-09 + 26 -154.6097936919 2.53e-09 + 27 -154.6097936802 2.14e-09 + 28 -154.6097937262 2.09e-09 + 29 -154.6097937218 7.85e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 582.01s wall 582.00s + = 2.005294811 + SCF energy in the final basis set = -154.6097937218 + Total energy in the final basis set = -154.6097937218 + + 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 0.008223 0.000790 + 2 0 20 0.002224 0.000488 + 3 0 20 0.001370 0.000538 + 4 1 19 0.001266 0.000583 + 5 8 12 0.001756 0.000676 + 6 11 9 0.000399 0.000164 + 7 13 7 0.000092 0.000038 + 8 17 3 0.000020 0.000008 + 9 19 1 0.000009 0.000002 + 10 20 0 0.000006 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -1.8515 + Total energy for state 1: -154.67783353 au + : 0.0288 + S( 1) --> S( 2) amplitude = 0.1683 alpha + S( 2) --> S( 1) amplitude = 0.9690 alpha + + Excited state 2: excitation energy (eV) = -0.3898 + Total energy for state 2: -154.62411990 au + : 2.0140 + S( 1) --> S( 1) amplitude = 0.6962 alpha + S( 2) --> S( 2) amplitude = 0.6832 alpha + S( 2) --> V( 12) amplitude = -0.1707 alpha + + Excited state 3: excitation energy (eV) = 0.9194 + Total energy for state 3: -154.57600515 au + : 0.0174 + S( 1) --> S( 1) amplitude = 0.7015 alpha + S( 2) --> S( 2) amplitude = -0.6958 alpha + + Excited state 4: excitation energy (eV) = 2.5055 + Total energy for state 4: -154.51771856 au + : 0.0396 + S( 1) --> S( 2) amplitude = 0.9455 alpha + S( 1) --> V( 12) amplitude = -0.2118 alpha + S( 2) --> S( 1) amplitude = -0.1979 alpha + + Excited state 5: excitation energy (eV) = 3.1664 + Total energy for state 5: -154.49343094 au + : 1.0074 + S( 2) --> V( 1) amplitude = 0.9555 alpha + S( 2) --> V( 7) amplitude = -0.1735 alpha + S( 2) --> V( 14) amplitude = -0.1983 alpha + + Excited state 6: excitation energy (eV) = 3.4204 + Total energy for state 6: -154.48409567 au + : 1.0153 + D( 13) --> S( 1) amplitude = -0.7941 + S( 2) --> V( 2) amplitude = 0.5090 alpha + S( 2) --> V( 8) amplitude = -0.2197 alpha + S( 2) --> V( 20) amplitude = -0.1733 alpha + + Excited state 7: excitation energy (eV) = 3.5645 + Total energy for state 7: -154.47880094 au + : 1.0100 + D( 13) --> S( 1) amplitude = 0.5713 + S( 2) --> V( 2) amplitude = 0.7616 alpha + S( 2) --> V( 8) amplitude = -0.2363 alpha + + Excited state 8: excitation energy (eV) = 3.7021 + Total energy for state 8: -154.47374483 au + : 1.0085 + S( 2) --> V( 3) amplitude = 0.9453 alpha + S( 2) --> V( 9) amplitude = 0.2840 alpha + + Excited state 9: excitation energy (eV) = 3.8128 + Total energy for state 9: -154.46967448 au + : 1.0076 + D( 12) --> S( 1) amplitude = 0.5914 + S( 2) --> V( 11) amplitude = 0.5667 alpha + S( 2) --> V( 21) amplitude = -0.5305 alpha + + Excited state 10: excitation energy (eV) = 3.9367 + Total energy for state 10: -154.46512309 au + : 1.0068 + S( 2) --> V( 5) amplitude = 0.9918 alpha + + Excited state 11: excitation energy (eV) = 4.3530 + Total energy for state 11: -154.44982336 au + : 1.0072 + S( 2) --> V( 1) amplitude = 0.1927 alpha + S( 2) --> V( 6) amplitude = 0.4266 alpha + S( 2) --> V( 7) amplitude = 0.8543 alpha + S( 2) --> V( 22) amplitude = 0.1751 alpha + + Excited state 12: excitation energy (eV) = 4.4436 + Total energy for state 12: -154.44649385 au + : 1.0086 + S( 2) --> V( 4) amplitude = 0.9286 alpha + S( 2) --> V( 13) amplitude = 0.3195 alpha + + Excited state 13: excitation energy (eV) = 4.7424 + Total energy for state 13: -154.43551523 au + : 1.0074 + S( 2) --> V( 6) amplitude = 0.8874 alpha + S( 2) --> V( 7) amplitude = -0.4398 alpha + + Excited state 14: excitation energy (eV) = 4.9618 + Total energy for state 14: -154.42744936 au + : 1.0094 + S( 2) --> V( 2) amplitude = 0.3552 alpha + S( 2) --> V( 8) amplitude = 0.7332 alpha + S( 2) --> V( 15) amplitude = -0.1732 alpha + S( 2) --> V( 20) amplitude = 0.5071 alpha + + Excited state 15: excitation energy (eV) = 5.2093 + Total energy for state 15: -154.41835566 au + : 1.0025 + S( 2) --> V( 10) amplitude = 0.9839 alpha + + Excited state 16: excitation energy (eV) = 5.2565 + Total energy for state 16: -154.41662054 au + : 1.0159 + D( 10) --> S( 1) amplitude = -0.5022 + D( 13) --> S( 2) amplitude = -0.8279 + D( 13) --> V( 12) amplitude = 0.1905 + + Excited state 17: excitation energy (eV) = 5.3639 + Total energy for state 17: -154.41267224 au + : 1.0319 + D( 11) --> S( 1) amplitude = -0.9617 + + Excited state 18: excitation energy (eV) = 5.4275 + Total energy for state 18: -154.41033592 au + : 1.0103 + S( 1) --> V( 1) amplitude = 0.9334 alpha + S( 1) --> V( 7) amplitude = -0.1801 alpha + S( 1) --> V( 14) amplitude = -0.2005 alpha + + Excited state 19: excitation energy (eV) = 5.4744 + Total energy for state 19: -154.40861461 au + : 1.0049 + S( 2) --> S( 2) amplitude = 0.2128 alpha + S( 2) --> V( 12) amplitude = 0.9626 alpha + + Excited state 20: excitation energy (eV) = 5.5529 + Total energy for state 20: -154.40573004 au + : 1.0075 + S( 2) --> V( 3) amplitude = -0.2742 alpha + S( 2) --> V( 9) amplitude = 0.9132 alpha + S( 2) --> V( 16) amplitude = 0.1947 alpha + S( 2) --> V( 24) amplitude = 0.1624 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 607.17s + System time 0.00s + Wall time 613.06s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.563 -10.563 -10.562 -10.562 -0.993 -0.782 -0.706 -0.605 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.599 -0.469 -0.469 -0.462 -0.385 -0.277 -0.193 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g + -- Virtual -- + -0.002 0.006 0.008 0.025 0.058 0.058 0.068 0.069 + 5 Ag 4 B3u 4 B2u 3 B1g 6 Ag 2 B1u 1 Au 7 Ag + 0.071 0.073 0.076 0.078 0.097 0.098 0.099 0.105 + 5 B3u 2 B2g 5 B2u 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag + 0.114 0.127 0.154 0.167 0.183 0.185 0.216 0.216 + 2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 8 B2u 6 B1g + 0.226 0.239 0.251 0.258 0.268 0.271 0.273 0.280 + 3 B1u 10 Ag 7 B1g 9 B3u 11 Ag 9 B2u 3 B2g 3 B3g + 0.286 0.293 0.305 0.318 0.341 0.342 0.348 0.354 + 8 B1g 4 B1u 10 B3u 12 Ag 3 Au 4 B3g 4 B2g 10 B2u + 0.363 0.366 0.384 0.393 0.402 0.412 0.415 0.417 + 13 Ag 11 B3u 9 B1g 12 B3u 11 B2u 14 Ag 12 B2u 5 B1u + 0.426 0.437 0.438 0.441 0.454 0.500 0.503 0.509 + 10 B1g 13 B3u 13 B2u 4 Au 6 B1u 5 B2g 11 B1g 5 Au + 0.516 0.518 0.558 0.572 0.597 0.624 0.627 0.655 + 12 B1g 5 B3g 14 B3u 13 B1g 15 Ag 16 Ag 14 B2u 15 B2u + 0.657 0.658 0.664 0.674 0.703 0.712 0.739 0.774 + 6 B2g 14 B1g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u + 0.774 0.777 0.792 0.826 0.831 0.838 0.839 0.841 + 15 B1g 16 B2u 8 B1u 17 B3u 18 Ag 7 B3g 7 B2g 17 B2u + 0.844 0.855 0.891 0.901 0.909 0.926 0.946 0.948 + 16 B1g 19 Ag 20 Ag 9 B1u 8 B2g 8 B3g 18 B3u 18 B2u + 0.957 0.986 0.988 0.996 1.011 1.015 1.038 1.048 + 17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au 22 Ag 18 B1g + 1.057 1.069 1.074 1.092 1.100 1.124 1.133 1.139 + 20 B2u 8 Au 20 B3u 9 B2g 9 B3g 19 B1g 10 B3g 10 B2g + 1.144 1.170 1.204 1.213 1.240 1.263 1.269 1.285 + 21 B3u 21 B2u 11 B1u 20 B1g 23 Ag 22 B3u 21 B1g 24 Ag + 1.299 1.317 1.336 1.378 1.399 1.399 1.406 1.426 + 9 Au 22 B2u 23 B2u 25 Ag 23 B3u 12 B1u 10 Au 11 B3g + 1.437 1.516 1.528 1.533 1.554 1.565 1.620 1.622 + 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u + 1.632 1.643 1.664 1.691 1.701 1.703 1.738 1.755 + 25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u + 1.773 1.785 1.803 1.803 1.833 1.867 1.896 1.898 + 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 27 B2u 26 B1g + 1.921 1.962 1.971 2.027 2.046 2.055 2.127 2.146 + 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u 13 Au 29 B2u + 2.158 2.185 2.217 2.226 2.366 2.472 2.479 2.600 + 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g + 2.679 2.698 2.745 2.775 2.817 2.824 2.868 2.876 + 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 17 B1u 15 B3g + 2.904 2.912 2.948 2.969 3.014 3.014 3.022 3.102 + 33 Ag 31 B3u 15 Au 18 B1u 32 B3u 31 B2u 34 Ag 16 B2g + 3.147 3.177 3.179 3.188 3.224 3.229 3.233 3.236 + 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u + 3.280 3.306 3.311 3.361 3.420 3.428 3.444 3.452 + 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B2u 18 B3g + 3.453 3.503 3.530 3.535 3.583 3.586 3.612 3.635 + 34 B3u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag 17 Au 35 B2u + 3.690 3.697 3.709 3.718 3.725 3.745 3.812 3.827 + 36 B3u 19 B3g 39 Ag 36 B2u 20 B2g 34 B1g 37 B3u 20 B3g + 3.842 3.858 3.861 3.910 3.939 3.943 4.001 4.006 + 40 Ag 38 B3u 35 B1g 37 B2u 18 Au 21 B1u 19 Au 38 B2u + 4.086 4.115 4.184 4.205 4.229 4.231 4.232 4.269 + 36 B1g 39 B3u 39 B2u 37 B1g 21 B2g 40 B3u 20 Au 40 B2u + 4.306 4.402 4.473 4.487 4.538 4.631 4.647 4.659 + 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 39 B1g + 4.660 4.690 4.742 4.753 4.757 4.846 4.985 5.071 + 22 B3g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u + 5.072 5.116 5.244 5.251 5.296 5.299 5.395 5.553 + 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag + 5.629 5.656 5.741 5.918 5.950 6.245 6.438 6.467 + 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g + 7.146 14.093 16.281 16.705 16.738 + 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u + + Beta MOs, Unrestricted + -- Occupied -- +-10.560 -10.560 -10.559 -10.559 -0.970 -0.756 -0.682 -0.590 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.585 -0.459 -0.449 -0.382 -0.372 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u + -- Virtual -- + -0.078 -0.015 0.005 0.014 0.019 0.035 0.044 0.060 + 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag + 0.066 0.076 0.079 0.080 0.096 0.097 0.099 0.101 + 7 Ag 5 B3u 5 B2u 2 B2g 1 Au 2 B3g 4 B1g 8 Ag + 0.105 0.109 0.141 0.148 0.160 0.170 0.171 0.193 + 6 B3u 6 B2u 5 B1g 7 B3u 7 B2u 8 B3u 2 Au 9 Ag + 0.212 0.221 0.225 0.240 0.242 0.252 0.261 0.266 + 3 B1u 8 B2u 6 B1g 7 B1g 10 Ag 4 B1u 11 Ag 3 B2g + 0.268 0.273 0.280 0.293 0.299 0.310 0.317 0.321 + 9 B3u 3 B3g 9 B2u 8 B1g 4 B3g 4 B2g 10 B3u 12 Ag + 0.339 0.350 0.360 0.362 0.387 0.393 0.397 0.400 + 3 Au 10 B2u 13 Ag 11 B3u 12 B3u 4 Au 9 B1g 11 B2u + 0.402 0.404 0.421 0.424 0.430 0.439 0.451 0.452 + 5 B1u 14 Ag 12 B2u 13 B3u 13 B2u 10 B1g 5 Au 6 B1u + 0.473 0.477 0.488 0.513 0.542 0.544 0.577 0.609 + 5 B2g 11 B1g 5 B3g 12 B1g 13 B1g 14 B3u 15 Ag 16 Ag + 0.616 0.625 0.626 0.626 0.638 0.643 0.684 0.708 + 14 B2u 15 B2u 6 B2g 14 B1g 15 B3u 6 B3g 17 Ag 16 B3u + 0.731 0.762 0.778 0.781 0.781 0.808 0.810 0.815 + 6 Au 7 B1u 8 B1u 15 B1g 16 B2u 17 B3u 7 B3g 7 B2g + 0.823 0.825 0.848 0.854 0.885 0.886 0.896 0.908 + 17 B2u 18 Ag 19 Ag 16 B1g 8 B2g 20 Ag 8 B3g 9 B1u + 0.919 0.921 0.928 0.975 0.979 0.981 0.989 0.994 + 18 B2u 18 B3u 17 B1g 19 B2u 19 B3u 21 Ag 10 B1u 7 Au + 1.021 1.039 1.050 1.056 1.065 1.096 1.105 1.110 + 22 Ag 18 B1g 20 B2u 8 Au 20 B3u 9 B2g 9 B3g 10 B3g + 1.119 1.123 1.124 1.141 1.192 1.193 1.237 1.239 + 10 B2g 19 B1g 21 B3u 21 B2u 20 B1g 11 B1u 21 B1g 23 Ag + 1.250 1.282 1.290 1.315 1.328 1.373 1.378 1.399 + 22 B3u 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u + 1.400 1.430 1.437 1.496 1.521 1.523 1.550 1.554 + 12 B1u 11 B3g 11 B2g 22 B1g 13 B1u 24 B3u 26 Ag 24 B2u + 1.595 1.617 1.620 1.624 1.666 1.668 1.683 1.710 + 11 Au 25 B3u 25 B2u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u + 1.741 1.766 1.776 1.781 1.792 1.806 1.839 1.858 + 24 B1g 26 B3u 13 B2g 13 B3g 25 B1g 26 B2u 28 Ag 27 B3u + 1.873 1.885 1.904 1.950 1.975 2.020 2.031 2.056 + 12 Au 27 B2u 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u + 2.119 2.153 2.153 2.176 2.200 2.231 2.394 2.498 + 13 Au 14 Au 29 B2u 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u + 2.504 2.586 2.685 2.720 2.747 2.805 2.826 2.871 + 30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u + 2.913 2.914 2.930 2.931 2.985 3.019 3.021 3.024 + 15 B3g 33 Ag 17 B1u 31 B3u 15 Au 31 B2u 18 B1u 32 B3u + 3.029 3.159 3.160 3.211 3.216 3.222 3.231 3.256 + 34 Ag 16 B2g 32 B2u 35 Ag 31 B1g 19 B1u 16 B3g 36 Ag + 3.263 3.269 3.318 3.345 3.349 3.383 3.436 3.451 + 17 B3g 33 B3u 33 B2u 20 B1u 17 B2g 18 B2g 37 Ag 32 B1g + 3.451 3.459 3.473 3.522 3.558 3.571 3.584 3.592 + 34 B2u 34 B3u 18 B3g 19 B2g 35 B3u 33 B1g 38 Ag 16 Au + 3.631 3.655 3.705 3.725 3.732 3.741 3.755 3.786 + 17 Au 35 B2u 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g + 3.834 3.861 3.862 3.863 3.864 3.939 3.965 3.997 + 37 B3u 35 B1g 20 B3g 40 Ag 38 B3u 37 B2u 21 B1u 18 Au + 4.013 4.037 4.117 4.136 4.202 4.220 4.256 4.262 + 38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 21 B2g + 4.287 4.288 4.334 4.423 4.478 4.542 4.546 4.639 + 40 B2u 20 Au 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag + 4.654 4.679 4.684 4.737 4.750 4.767 4.812 4.880 + 21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g + 5.013 5.100 5.126 5.167 5.287 5.298 5.333 5.348 + 43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g + 5.433 5.594 5.684 5.688 5.806 5.972 6.000 6.290 + 43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u + 6.475 6.516 7.182 14.096 16.285 16.717 16.750 + 45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.477926 0.472962 + 2 C -0.477926 0.472962 + 3 C -0.477926 0.472962 + 4 C -0.477926 0.472962 + 5 H 0.477926 0.027038 + 6 H 0.477926 0.027038 + 7 H 0.477926 0.027038 + 8 H 0.477926 0.027038 + -------------------------------------------------------- + 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 -20.8593 XY 0.0000 YY -22.7609 + XZ 0.0000 YZ 0.0000 ZZ -27.5481 + 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 -135.3020 XXXY 0.0000 XXYY -32.8368 + XYYY 0.0000 YYYY -117.6906 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -32.9504 XYZZ 0.0000 YYZZ -30.2829 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -35.7389 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonFeb110:23:032021MonFeb110:23:032021\0\\#,ProcedureUnspecified,BasisUnspecified,\\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: 1196.10s(wall), 1189.70s(cpu) + Mon Feb 1 10:23:03 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-TDDFT/m06-2x/q_chem b/SF-TDDFT/m06-2x/q_chem new file mode 100755 index 0000000..0334192 --- /dev/null +++ b/SF-TDDFT/m06-2x/q_chem @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name=SF-M06-2X +#SBATCH --nodes=1 +#SBATCH -n 8 +#SBATCH -p q-chem + +#g09 cbutadiene_opt.com + +qchem AVQZ/CBD_sf_td_m06_2x_avqz.inp AVQZ/CBD_sf_td_m06_2x_avqz.log + + diff --git a/SF-TDDFT/m06-2x/slurm-1152184.out b/SF-TDDFT/m06-2x/slurm-1152184.out new file mode 100644 index 0000000..d258e55 --- /dev/null +++ b/SF-TDDFT/m06-2x/slurm-1152184.out @@ -0,0 +1,49 @@ +You are running Q-Chem version: 5.2.1 +QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same! +unset QCLOCALSCR ... + +# +# job setting +# +local host: compute-3-0.local +current dir: /mnt/beegfs/emonino/CBD/SF-TDDFT/m06-2x +input file: AVDZ/CBD_sf_td_m06_2x_avdz.inp +output file: AVDZ/CBD_sf_td_m06_2x_avdz.log +nprocs : 0 +nthreads : 1 +# +# qchem installation setting +# +QC: /share/apps/common/q-chem/5.2.1 +QCAUX: /share/apps/common/q-chem/5.2.1/qcaux +QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s +QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s +PARALLEL: -DSERIAL +QCMPI: seq +# +# qchem directory setting +# +qcrun: qchem16553 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem16553 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem16553 +workdir0: /mnt/beegfs/tmpdir/qchem16553 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem16553/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem16553.0 -- /mnt/beegfs/tmpdir/qchem16553.-1 +rm -rf /mnt/beegfs/tmpdir/qchem16553 diff --git a/SF-TDDFT/m06-2x/slurm-1152185.out b/SF-TDDFT/m06-2x/slurm-1152185.out new file mode 100644 index 0000000..7d99702 --- /dev/null +++ b/SF-TDDFT/m06-2x/slurm-1152185.out @@ -0,0 +1,49 @@ +You are running Q-Chem version: 5.2.1 +QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same! +unset QCLOCALSCR ... + +# +# job setting +# +local host: compute-3-0.local +current dir: /mnt/beegfs/emonino/CBD/SF-TDDFT/m06-2x +input file: AVTZ/CBD_sf_td_m06_2x_avtz.inp +output file: AVTZ/CBD_sf_td_m06_2x_avtz.log +nprocs : 0 +nthreads : 1 +# +# qchem installation setting +# +QC: /share/apps/common/q-chem/5.2.1 +QCAUX: /share/apps/common/q-chem/5.2.1/qcaux +QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s +QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s +PARALLEL: -DSERIAL +QCMPI: seq +# +# qchem directory setting +# +qcrun: qchem16751 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem16751 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem16751 +workdir0: /mnt/beegfs/tmpdir/qchem16751 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem16751/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem16751.0 -- /mnt/beegfs/tmpdir/qchem16751.-1 +rm -rf /mnt/beegfs/tmpdir/qchem16751 diff --git a/SF-TDDFT/m06-2x/slurm-1152186.out b/SF-TDDFT/m06-2x/slurm-1152186.out new file mode 100644 index 0000000..8287867 --- /dev/null +++ b/SF-TDDFT/m06-2x/slurm-1152186.out @@ -0,0 +1,49 @@ +You are running Q-Chem version: 5.2.1 +QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same! +unset QCLOCALSCR ... + +# +# job setting +# +local host: compute-3-0.local +current dir: /mnt/beegfs/emonino/CBD/SF-TDDFT/m06-2x +input file: AVQZ/CBD_sf_td_m06_2x_avqz.inp +output file: AVQZ/CBD_sf_td_m06_2x_avqz.log +nprocs : 0 +nthreads : 1 +# +# qchem installation setting +# +QC: /share/apps/common/q-chem/5.2.1 +QCAUX: /share/apps/common/q-chem/5.2.1/qcaux +QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s +QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s +PARALLEL: -DSERIAL +QCMPI: seq +# +# qchem directory setting +# +qcrun: qchem17057 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem17057 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem17057 +workdir0: /mnt/beegfs/tmpdir/qchem17057 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem17057/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem17057.0 -- /mnt/beegfs/tmpdir/qchem17057.-1 +rm -rf /mnt/beegfs/tmpdir/qchem17057 diff --git a/SF-TDDFT/wB97X-V/6-31+G_d/CBD_sf_td_wB97X_V_6_31G_d.inp b/SF-TDDFT/wB97X-V/6-31+G_d/CBD_sf_td_wB97X_V_6_31G_d.inp new file mode 100644 index 0000000..be291e3 --- /dev/null +++ b/SF-TDDFT/wB97X-V/6-31+G_d/CBD_sf_td_wB97X_V_6_31G_d.inp @@ -0,0 +1,32 @@ +$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 diff --git a/SF-TDDFT/wB97X-V/6-31+G_d/CBD_sf_td_wB97X_V_6_31G_d.log b/SF-TDDFT/wB97X-V/6-31+G_d/CBD_sf_td_wB97X_V_6_31G_d.log new file mode 100644 index 0000000..deda297 --- /dev/null +++ b/SF-TDDFT/wB97X-V/6-31+G_d/CBD_sf_td_wB97X_V_6_31G_d.log @@ -0,0 +1,492 @@ + +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. * + * * + ************************************************************* + + diff --git a/SF-TDDFT/wB97X-V/AVDZ/CBD_sf_td_wB97X_V_avdz.inp b/SF-TDDFT/wB97X-V/AVDZ/CBD_sf_td_wB97X_V_avdz.inp new file mode 100644 index 0000000..d119eaf --- /dev/null +++ b/SF-TDDFT/wB97X-V/AVDZ/CBD_sf_td_wB97X_V_avdz.inp @@ -0,0 +1,31 @@ +$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 = aug-cc-pVDZ +SCF_CONVERGENCE = 9 +THRESH = 12 +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 diff --git a/SF-TDDFT/wB97X-V/AVDZ/CBD_sf_td_wB97X_V_avdz.log b/SF-TDDFT/wB97X-V/AVDZ/CBD_sf_td_wB97X_V_avdz.log new file mode 100644 index 0000000..fe93e26 --- /dev/null +++ b/SF-TDDFT/wB97X-V/AVDZ/CBD_sf_td_wB97X_V_avdz.log @@ -0,0 +1,510 @@ + +Running Job 1 of 1 AVDZ/CBD_sf_td_wB97X_V_avdz.inp +qchem AVDZ/CBD_sf_td_wB97X_V_avdz.inp_19109.0 /mnt/beegfs/tmpdir/qchem19109/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_td_wB97X_V_avdz.inp_19109.0 /mnt/beegfs/tmpdir/qchem19109/ + 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 12:58:50 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem19109// + 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 = aug-cc-pVDZ +SCF_CONVERGENCE = 9 +THRESH = 12 +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 + Requested basis set is aug-cc-pVDZ + There are 56 shells and 128 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 1596 shell pairs + There are 8396 function pairs ( 9496 Cartesian) + Smallest overlap matrix eigenvalue = 1.04E-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 -155.7946273041 2.55e-02 + 2 -154.5741417413 1.55e-03 + 3 -154.5919522000 8.94e-04 + 4 -154.5988446096 1.40e-04 + 5 -154.5990909406 1.54e-05 + 6 -154.5990963555 5.00e-06 + 7 -154.5990970151 1.29e-06 + 8 -154.5990970597 2.42e-07 + 9 -154.5990970615 4.52e-08 + 10 -154.5990970598 1.10e-08 + 11 -154.5990970604 1.84e-09 + 12 -154.5990970624 6.40e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 67.68s wall 67.00s + = 2.004888144 + SCF energy in the final basis set = -154.5990970624 + Total energy in the final basis set = -154.5990970624 + + 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 0.012990 0.000964 + 2 0 20 0.005054 0.000916 + 3 0 20 0.002480 0.000971 + 4 1 19 0.005761 0.003436 + 5 5 15 0.001079 0.000627 + 6 7 13 0.003877 0.002026 + 7 10 10 0.000760 0.000356 + 8 13 7 0.000184 0.000073 + 9 16 4 0.000039 0.000017 + 10 18 2 0.000011 0.000003 + 11 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) = -1.0580 + Total energy for state 1: -154.63797921 au + : 0.0142 + S( 2) --> S( 1) amplitude = 0.9885 alpha + + Excited state 2: excitation energy (eV) = 0.7418 + Total energy for state 2: -154.57183770 au + : 1.9868 + S( 1) --> S( 1) amplitude = 0.6265 alpha + S( 2) --> S( 2) amplitude = 0.7558 alpha + S( 2) --> V( 13) amplitude = 0.1674 alpha + + Excited state 3: excitation energy (eV) = 1.2979 + Total energy for state 3: -154.55139948 au + : 0.0328 + S( 1) --> S( 1) amplitude = 0.7693 alpha + S( 2) --> S( 2) amplitude = -0.6200 alpha + + Excited state 4: excitation energy (eV) = 3.1586 + Total energy for state 4: -154.48302111 au + : 0.0234 + S( 1) --> S( 2) amplitude = 0.9685 alpha + S( 1) --> V( 13) amplitude = 0.2134 alpha + + Excited state 5: excitation energy (eV) = 3.8794 + Total energy for state 5: -154.45652992 au + : 1.0081 + S( 2) --> V( 1) amplitude = 0.9471 alpha + S( 2) --> V( 16) amplitude = 0.2958 alpha + + Excited state 6: excitation energy (eV) = 4.0433 + Total energy for state 6: -154.45050766 au + : 1.0121 + D( 13) --> S( 1) amplitude = 0.9776 + + Excited state 7: excitation energy (eV) = 4.2180 + Total energy for state 7: -154.44408739 au + : 1.0071 + S( 2) --> V( 2) amplitude = 0.8553 alpha + S( 2) --> V( 7) amplitude = -0.4260 alpha + S( 2) --> V( 18) amplitude = -0.1729 alpha + + Excited state 8: excitation energy (eV) = 4.3494 + Total energy for state 8: -154.43925934 au + : 1.0101 + S( 2) --> V( 3) amplitude = 0.9142 alpha + S( 2) --> V( 8) amplitude = -0.3496 alpha + S( 2) --> V( 15) amplitude = -0.1553 alpha + + Excited state 9: excitation energy (eV) = 4.9818 + Total energy for state 9: -154.41601852 au + : 1.0055 + D( 10) --> S( 1) amplitude = -0.5317 + S( 2) --> V( 11) amplitude = 0.6511 alpha + S( 2) --> V( 19) amplitude = 0.5314 alpha + + Excited state 10: excitation energy (eV) = 5.0250 + Total energy for state 10: -154.41442994 au + : 1.0077 + S( 2) --> V( 5) amplitude = 0.9961 alpha + + Excited state 11: excitation energy (eV) = 5.1042 + Total energy for state 11: -154.41152243 au + : 1.0088 + S( 2) --> V( 4) amplitude = 0.9131 alpha + S( 2) --> V( 12) amplitude = 0.3712 alpha + + Excited state 12: excitation energy (eV) = 5.2132 + Total energy for state 12: -154.40751569 au + : 1.0075 + S( 2) --> V( 6) amplitude = -0.1639 alpha + S( 2) --> V( 9) amplitude = 0.9363 alpha + S( 2) --> V( 16) amplitude = 0.1852 alpha + S( 2) --> V( 22) amplitude = -0.1642 alpha + + Excited state 13: excitation energy (eV) = 5.5497 + Total energy for state 13: -154.39514793 au + : 1.0077 + S( 2) --> V( 2) amplitude = 0.4468 alpha + S( 2) --> V( 7) amplitude = 0.7079 alpha + S( 2) --> V( 18) amplitude = 0.3485 alpha + S( 2) --> V( 20) amplitude = 0.3776 alpha + + Excited state 14: excitation energy (eV) = 5.6718 + Total energy for state 14: -154.39066400 au + : 1.0099 + S( 2) --> V( 6) amplitude = 0.9750 alpha + S( 2) --> V( 9) amplitude = 0.1750 alpha + + Excited state 15: excitation energy (eV) = 5.9257 + Total energy for state 15: -154.38133115 au + : 1.0176 + D( 12) --> S( 1) amplitude = 0.9850 + + Excited state 16: excitation energy (eV) = 5.9681 + Total energy for state 16: -154.37977245 au + : 1.0144 + D( 11) --> S( 1) amplitude = -0.4178 + D( 13) --> S( 2) amplitude = -0.8805 + D( 13) --> V( 13) amplitude = -0.1935 + + Excited state 17: excitation energy (eV) = 6.1537 + Total energy for state 17: -154.37295260 au + : 1.0122 + S( 1) --> V( 1) amplitude = 0.9313 alpha + S( 1) --> V( 16) amplitude = 0.2995 alpha + + Excited state 18: excitation energy (eV) = 6.3208 + Total energy for state 18: -154.36681075 au + : 1.0052 + S( 2) --> V( 10) amplitude = 0.9886 alpha + + Excited state 19: excitation energy (eV) = 6.3278 + Total energy for state 19: -154.36655522 au + : 1.0130 + S( 1) --> V( 2) amplitude = -0.5254 alpha + S( 1) --> V( 7) amplitude = 0.2995 alpha + S( 2) --> V( 3) amplitude = 0.2435 alpha + S( 2) --> V( 8) amplitude = 0.7002 alpha + + Excited state 20: excitation energy (eV) = 6.3991 + Total energy for state 20: -154.36393592 au + : 1.0043 + D( 10) --> S( 1) amplitude = -0.8145 + S( 2) --> V( 11) amplitude = -0.5307 alpha + S( 2) --> V( 19) amplitude = -0.1826 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 70.25s + System time 0.00s + Wall time 72.75s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.305 -10.305 -10.304 -10.304 -1.024 -0.821 -0.747 -0.641 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.640 -0.509 -0.509 -0.506 -0.426 -0.322 -0.237 + 2 B1g 1 B1u 3 B3u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.037 0.044 0.045 0.060 0.108 0.113 0.120 0.124 + 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 1 Au 6 Ag 5 B3u + 0.129 0.131 0.136 0.143 0.152 0.162 0.164 0.167 + 5 B2u 7 Ag 2 B2g 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag + 0.191 0.193 0.230 0.238 0.257 0.277 0.310 0.319 + 2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u + 0.333 0.356 0.369 0.381 0.391 0.391 0.424 0.431 + 7 B1g 3 B1u 9 B3u 8 B1g 9 B2u 10 Ag 3 B2g 3 B3g + 0.433 0.437 0.468 0.485 0.497 0.540 0.543 0.546 + 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 9 B1g 10 B2u 11 B3u + 0.563 0.576 0.577 0.584 0.597 0.621 0.639 0.643 + 11 B2u 4 B2g 4 B3g 13 Ag 12 B3u 10 B1g 12 B2u 5 B1u + 0.681 0.688 0.702 0.705 0.718 0.776 0.794 0.798 + 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g + 0.810 0.828 0.889 0.905 0.948 0.959 0.968 1.003 + 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g 14 B2u 15 B2u + 1.020 1.065 1.073 1.181 1.212 1.243 1.279 1.302 + 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u + 1.353 1.384 1.394 1.447 1.474 1.482 1.523 1.551 + 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g + 1.573 1.588 1.625 1.668 1.673 1.685 1.703 1.747 + 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u 18 B2u 8 B3g + 1.773 1.813 1.876 1.966 1.975 2.007 2.033 2.065 + 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g + 2.071 2.096 2.178 2.202 2.300 2.445 2.515 2.535 + 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u + 2.546 2.553 2.557 2.702 2.808 3.265 3.364 3.430 + 21 B2u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u + 4.201 + 23 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.299 -10.299 -10.299 -10.298 -1.001 -0.792 -0.722 -0.632 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.625 -0.500 -0.494 -0.420 -0.417 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u + -- Virtual -- + -0.027 0.038 0.040 0.046 0.047 0.061 0.114 0.122 + 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag + 0.126 0.131 0.134 0.147 0.151 0.155 0.162 0.164 + 5 B3u 5 B2u 7 Ag 2 B2g 1 Au 4 B1g 2 B3g 6 B3u + 0.166 0.168 0.195 0.238 0.242 0.246 0.260 0.281 + 6 B2u 8 Ag 5 B1g 7 B3u 2 Au 8 B3u 7 B2u 9 Ag + 0.318 0.327 0.338 0.362 0.374 0.386 0.393 0.394 + 6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u + 0.430 0.436 0.438 0.451 0.474 0.498 0.499 0.547 + 3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 9 B1g + 0.548 0.549 0.569 0.584 0.586 0.587 0.602 0.634 + 11 B3u 10 B2u 11 B2u 4 B2g 13 Ag 4 B3g 12 B3u 10 B1g + 0.645 0.650 0.682 0.689 0.704 0.709 0.744 0.787 + 12 B2u 5 B1u 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g + 0.795 0.799 0.820 0.840 0.891 0.912 0.966 0.971 + 4 Au 12 B1g 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u + 0.975 1.008 1.030 1.069 1.080 1.183 1.213 1.250 + 6 B2g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag + 1.289 1.325 1.370 1.388 1.396 1.455 1.484 1.486 + 6 Au 7 B1u 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag + 1.532 1.553 1.590 1.603 1.640 1.671 1.696 1.704 + 17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u + 1.722 1.766 1.785 1.815 1.886 1.969 1.980 2.017 + 18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag + 2.037 2.083 2.101 2.111 2.181 2.219 2.311 2.449 + 20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g + 2.535 2.541 2.551 2.561 2.565 2.712 2.813 3.276 + 9 Au 21 B3u 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g + 3.377 3.440 4.212 + 23 B3u 23 B2u 23 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C 0.386445 0.548885 + 2 C 0.386445 0.548885 + 3 C 0.386445 0.548885 + 4 C 0.386445 0.548885 + 5 H -0.386445 -0.048885 + 6 H -0.386445 -0.048885 + 7 H -0.386445 -0.048885 + 8 H -0.386445 -0.048885 + -------------------------------------------------------- + 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 -20.8860 XY -0.0000 YY -22.7955 + XZ 0.0000 YZ 0.0000 ZZ -27.4538 + 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 -136.2834 XXXY -0.0000 XXYY -32.8984 + XYYY 0.0000 YYYY -118.7800 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -32.7531 XYZZ 0.0000 YYZZ -30.1040 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -35.7195 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonFeb113:01:112021MonFeb113:01:112021\0\\#,ProcedureUnspecified,BasisUnspecified,\\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: 140.85s(wall), 138.07s(cpu) + Mon Feb 1 13:01:11 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X_V_avqz.inp b/SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X_V_avqz.inp new file mode 100644 index 0000000..c95b9df --- /dev/null +++ b/SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X_V_avqz.inp @@ -0,0 +1,31 @@ +$comment +SF-wB97X-V +$end + +$molecule +0 3 +C -1.47868321 -1.27004715 0.00000000 +C 1.47868321 -1.27004715 0.00000000 +C -1.47868321 1.27004715 0.00000000 +C 1.47868321 1.27004715 0.00000000 +H -2.91448237 -2.70994518 -0.00000000 +H 2.91448237 -2.70994518 0.00000000 +H -2.91448237 2.70994518 0.00000000 +H 2.91448237 2.70994518 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = wB97X-V +BASIS = aug-cc-pVQZ +SCF_CONVERGENCE = 9 +THRESH = 12 +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 +$end diff --git a/SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X_V_avqz.inp_20134.0 b/SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X_V_avqz.inp_20134.0 new file mode 100644 index 0000000..dc57479 --- /dev/null +++ b/SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X_V_avqz.inp_20134.0 @@ -0,0 +1,31 @@ +$comment +SF-wB97X-V +$end + +$molecule +0 3 +C -1.47868321 -1.27004715 0.00000000 +C 1.47868321 -1.27004715 0.00000000 +C -1.47868321 1.27004715 0.00000000 +C 1.47868321 1.27004715 0.00000000 +H -2.91448237 -2.70994518 -0.00000000 +H 2.91448237 -2.70994518 0.00000000 +H -2.91448237 2.70994518 0.00000000 +H 2.91448237 2.70994518 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = wB97X-V +BASIS = aug-cc-pVQZ +SCF_CONVERGENCE = 9 +THRESH = 12 +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 diff --git a/SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X_V_avqz.log b/SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X_V_avqz.log new file mode 100644 index 0000000..96183dd --- /dev/null +++ b/SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X_V_avqz.log @@ -0,0 +1,234 @@ + +Running Job 1 of 1 AVQZ/CBD_sf_td_wB97X_V_avqz.inp +qchem AVQZ/CBD_sf_td_wB97X_V_avqz.inp_20134.0 /mnt/beegfs/tmpdir/qchem20134/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_wB97X_V_avqz.inp_20134.0 /mnt/beegfs/tmpdir/qchem20134/ + 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 14:11:29 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem20134// + 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 -1.47868321 -1.27004715 0.00000000 +C 1.47868321 -1.27004715 0.00000000 +C -1.47868321 1.27004715 0.00000000 +C 1.47868321 1.27004715 0.00000000 +H -2.91448237 -2.70994518 -0.00000000 +H 2.91448237 -2.70994518 0.00000000 +H -2.91448237 2.70994518 0.00000000 +H 2.91448237 2.70994518 -0.00000000 +$end + +$rem +JOBTYPE = sp +METHOD = wB97X-V +BASIS = aug-cc-pVQZ +SCF_CONVERGENCE = 9 +THRESH = 12 +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 1.4786832100 1.2700471500 -0.0000000000 + 2 C -1.4786832100 1.2700471500 0.0000000000 + 3 C 1.4786832100 -1.2700471500 -0.0000000000 + 4 C -1.4786832100 -1.2700471500 0.0000000000 + 5 H 2.9144823700 2.7099451800 -0.0000000000 + 6 H -2.9144823700 2.7099451800 0.0000000000 + 7 H 2.9144823700 -2.7099451800 -0.0000000000 + 8 H -2.9144823700 -2.7099451800 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 52.30311973 hartrees + There are 15 alpha and 13 beta electrons + Requested basis set is aug-cc-pVQZ + There are 136 shells and 504 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) 2.957366 + C ( 3) 2.540094 3.898473 + C ( 4) 3.898473 2.540094 2.957366 + H ( 5) 2.033427 4.623117 4.231059 5.927921 + H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965 + H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400 + H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890 + H ( 7) + H ( 8) 5.828965 + + A cutoff of 1.0D-12 yielded 7720 shell pairs + There are 105568 function pairs ( 171016 Cartesian) + Smallest overlap matrix eigenvalue = 3.74E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000080 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 -152.1606870568 7.85e-04 + 2 -153.2166323213 8.33e-04 + 3 -153.3761845711 2.93e-04 + 4 -153.3950369679 5.25e-05 + 5 -153.3962364848 2.26e-05 + 6 -153.3967113828 1.61e-05 + 7 -153.3970938325 1.66e-05 + 8 -153.3964598718 1.47e-05 + 9 -153.3949170644 7.43e-06 + 10 -153.3947405698 3.35e-06 + 11 -153.3947307297 1.57e-06 + 12 -153.3947350151 8.68e-07 + 13 -153.3947370740 4.36e-07 + 14 -153.3947374299 2.33e-07 + 15 -153.3947375804 9.00e-08 + 16 -153.3947376002 1.86e-08 + 17 -153.3947376005 5.50e-09 + 18 -153.3947376005 1.85e-09 + 19 -153.3947376005 6.12e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 1573.39s wall 1575.00s + = 2.103454771 + SCF energy in the final basis set = -153.3947376005 + Total energy in the final basis set = -153.3947376005 + + 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 0.007391 0.000487 diff --git a/SF-TDDFT/wB97X-V/AVTZ/CBD_sf_td_wB97X_V_avtz.inp b/SF-TDDFT/wB97X-V/AVTZ/CBD_sf_td_wB97X_V_avtz.inp new file mode 100644 index 0000000..4e30c70 --- /dev/null +++ b/SF-TDDFT/wB97X-V/AVTZ/CBD_sf_td_wB97X_V_avtz.inp @@ -0,0 +1,31 @@ +$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 = aug-cc-pVTZ +SCF_CONVERGENCE = 9 +THRESH = 12 +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 diff --git a/SF-TDDFT/wB97X-V/AVTZ/CBD_sf_td_wB97X_V_avtz.log b/SF-TDDFT/wB97X-V/AVTZ/CBD_sf_td_wB97X_V_avtz.log new file mode 100644 index 0000000..63f2da1 --- /dev/null +++ b/SF-TDDFT/wB97X-V/AVTZ/CBD_sf_td_wB97X_V_avtz.log @@ -0,0 +1,603 @@ + +Running Job 1 of 1 AVTZ/CBD_sf_td_wB97X_V_avtz.inp +qchem AVTZ/CBD_sf_td_wB97X_V_avtz.inp_19368.0 /mnt/beegfs/tmpdir/qchem19368/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_td_wB97X_V_avtz.inp_19368.0 /mnt/beegfs/tmpdir/qchem19368/ + 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 13:01:27 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem19368// + 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 = aug-cc-pVTZ +SCF_CONVERGENCE = 9 +THRESH = 12 +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 + Requested basis set is aug-cc-pVTZ + There are 92 shells and 276 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 4260 shell pairs + There are 38516 function pairs ( 51904 Cartesian) + Smallest overlap matrix eigenvalue = 3.19E-06 + + 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 -155.7979522161 1.19e-02 + 2 -154.6076764014 7.85e-04 + 3 -154.6261358789 4.70e-04 + 4 -154.6342353418 7.13e-05 + 5 -154.6345071136 8.25e-06 + 6 -154.6345130962 2.67e-06 + 7 -154.6345139132 7.53e-07 + 8 -154.6345139955 1.51e-07 + 9 -154.6345139503 2.92e-08 + 10 -154.6345139479 6.62e-09 + 11 -154.6345139789 4.53e-09 + 12 -154.6345139727 1.35e-09 + 13 -154.6345139675 1.21e-09 + 14 -154.6345139325 1.03e-08 + 15 -154.6345139734 2.10e-09 + 16 -154.6345140042 8.57e-09 + 17 -154.6345139655 1.33e-09 + 18 -154.6345139597 1.31e-09 + 19 -154.6345139575 3.64e-09 + 20 -154.6345139743 1.11e-09 + 21 -154.6345139873 2.36e-09 + 22 -154.6345139575 3.85e-09 + 23 -154.6345139563 4.51e-09 + 24 -154.6345139837 2.53e-09 + 25 -154.6345139802 1.69e-09 + 26 -154.6345139401 4.02e-09 + 27 -154.6345139377 6.76e-09 + 28 -154.6345139694 1.43e-09 + 29 -154.6345139838 4.66e-09 + 30 -154.6345139817 3.35e-09 + 31 -154.6345139792 9.62e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 492.55s wall 493.00s + = 2.005282382 + SCF energy in the final basis set = -154.6345139792 + Total energy in the final basis set = -154.6345139792 + + 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 0.008264 0.000656 + 2 0 20 0.003519 0.000578 + 3 0 20 0.001132 0.000273 + 4 3 17 0.000754 0.000249 + 5 6 14 0.001601 0.000658 + 6 8 12 0.001774 0.001167 + 7 11 9 0.000797 0.000389 + 8 14 6 0.000180 0.000083 + 9 17 3 0.000071 0.000046 + 10 18 2 0.000031 0.000022 + 11 19 1 0.000011 0.000004 + 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) = -1.0390 + Total energy for state 1: -154.67269733 au + : 0.0146 + S( 2) --> S( 1) amplitude = 0.9883 alpha + + Excited state 2: excitation energy (eV) = 0.7578 + Total energy for state 2: -154.60666404 au + : 1.9864 + S( 1) --> S( 1) amplitude = 0.6243 alpha + S( 2) --> V( 1) amplitude = 0.7526 alpha + S( 2) --> V( 12) amplitude = 0.1827 alpha + + Excited state 3: excitation energy (eV) = 1.3121 + Total energy for state 3: -154.58629502 au + : 0.0346 + S( 1) --> S( 1) amplitude = 0.7708 alpha + S( 2) --> V( 1) amplitude = -0.6142 alpha + + Excited state 4: excitation energy (eV) = 3.1738 + Total energy for state 4: -154.51787730 au + : 0.0239 + S( 1) --> V( 1) amplitude = 0.9624 alpha + S( 1) --> V( 12) amplitude = 0.2324 alpha + + Excited state 5: excitation energy (eV) = 3.8676 + Total energy for state 5: -154.49238353 au + : 1.0084 + S( 2) --> S( 2) amplitude = 0.9205 alpha + S( 2) --> V( 14) amplitude = 0.3645 alpha + + Excited state 6: excitation energy (eV) = 4.0405 + Total energy for state 6: -154.48602941 au + : 1.0126 + D( 13) --> S( 1) amplitude = -0.9777 + + Excited state 7: excitation energy (eV) = 4.2149 + Total energy for state 7: -154.47961922 au + : 1.0074 + S( 2) --> V( 2) amplitude = 0.8217 alpha + S( 2) --> V( 7) amplitude = 0.4704 alpha + S( 2) --> V( 18) amplitude = 0.1908 alpha + S( 2) --> V( 19) amplitude = -0.1587 alpha + + Excited state 8: excitation energy (eV) = 4.3336 + Total energy for state 8: -154.47525764 au + : 1.0103 + S( 2) --> V( 3) amplitude = 0.8807 alpha + S( 2) --> V( 8) amplitude = 0.4212 alpha + + Excited state 9: excitation energy (eV) = 4.8279 + Total energy for state 9: -154.45709240 au + : 1.0079 + S( 2) --> V( 5) amplitude = 0.9925 alpha + + Excited state 10: excitation energy (eV) = 4.9932 + Total energy for state 10: -154.45101589 au + : 1.0059 + D( 10) --> S( 1) amplitude = -0.5294 + S( 2) --> V( 13) amplitude = 0.5285 alpha + S( 2) --> V( 20) amplitude = 0.6472 alpha + + Excited state 11: excitation energy (eV) = 5.0631 + Total energy for state 11: -154.44845029 au + : 1.0088 + S( 2) --> V( 4) amplitude = 0.8858 alpha + S( 2) --> V( 11) amplitude = -0.4259 alpha + + Excited state 12: excitation energy (eV) = 5.0841 + Total energy for state 12: -154.44767811 au + : 1.0078 + S( 2) --> S( 2) amplitude = -0.1703 alpha + S( 2) --> V( 9) amplitude = 0.9190 alpha + S( 2) --> V( 14) amplitude = 0.1718 alpha + S( 2) --> V( 22) amplitude = -0.2463 alpha + + Excited state 13: excitation energy (eV) = 5.4750 + Total energy for state 13: -154.43331299 au + : 1.0078 + S( 2) --> V( 2) amplitude = -0.4950 alpha + S( 2) --> V( 7) amplitude = 0.6059 alpha + S( 2) --> V( 15) amplitude = 0.1709 alpha + S( 2) --> V( 18) amplitude = 0.2798 alpha + S( 2) --> V( 19) amplitude = -0.5049 alpha + + Excited state 14: excitation energy (eV) = 5.4879 + Total energy for state 14: -154.43283831 au + : 1.0096 + S( 2) --> V( 6) amplitude = 0.9751 alpha + S( 2) --> V( 26) amplitude = -0.1703 alpha + + Excited state 15: excitation energy (eV) = 5.9191 + Total energy for state 15: -154.41699286 au + : 1.0181 + D( 12) --> S( 1) amplitude = -0.9845 + + Excited state 16: excitation energy (eV) = 5.9608 + Total energy for state 16: -154.41546018 au + : 1.0150 + D( 11) --> S( 1) amplitude = -0.4106 + D( 13) --> V( 1) amplitude = -0.8781 + D( 13) --> V( 12) amplitude = -0.2118 + + Excited state 17: excitation energy (eV) = 6.0167 + Total energy for state 17: -154.41340548 au + : 1.0056 + S( 2) --> V( 10) amplitude = 0.9840 alpha + + Excited state 18: excitation energy (eV) = 6.1102 + Total energy for state 18: -154.40996741 au + : 1.0089 + S( 2) --> V( 3) amplitude = -0.4360 alpha + S( 2) --> V( 8) amplitude = 0.8453 alpha + S( 2) --> V( 21) amplitude = 0.1591 alpha + S( 2) --> V( 24) amplitude = 0.2240 alpha + + Excited state 19: excitation energy (eV) = 6.1351 + Total energy for state 19: -154.40905290 au + : 1.0128 + S( 1) --> S( 2) amplitude = 0.8977 alpha + S( 1) --> V( 14) amplitude = 0.3665 alpha + S( 2) --> V( 4) amplitude = 0.1563 alpha + + Excited state 20: excitation energy (eV) = 6.1515 + Total energy for state 20: -154.40845158 au + : 1.0084 + S( 2) --> V( 1) amplitude = -0.2319 alpha + S( 2) --> V( 12) amplitude = 0.9593 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 1410.55s + System time 0.00s + Wall time 1417.64s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.294 -10.294 -10.293 -10.293 -1.021 -0.819 -0.746 -0.641 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.639 -0.510 -0.509 -0.506 -0.426 -0.323 -0.238 + 2 B1g 1 B1u 3 B3u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.031 0.037 0.038 0.050 0.091 0.100 0.106 0.108 + 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au + 0.108 0.111 0.113 0.116 0.127 0.134 0.138 0.140 + 5 B2u 7 Ag 2 B2g 2 B3g 4 B1g 8 Ag 6 B3u 6 B2u + 0.159 0.167 0.201 0.206 0.215 0.235 0.254 0.260 + 2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u + 0.268 0.284 0.296 0.304 0.317 0.319 0.323 0.325 + 3 B1u 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u 11 Ag 3 B3g + 0.329 0.339 0.360 0.372 0.375 0.381 0.384 0.414 + 4 B1u 8 B1g 10 B3u 12 Ag 4 B3g 3 Au 4 B2g 10 B2u + 0.417 0.426 0.441 0.448 0.462 0.467 0.474 0.475 + 13 Ag 11 B3u 9 B1g 12 B3u 11 B2u 5 B1u 12 B2u 14 Ag + 0.480 0.489 0.491 0.493 0.520 0.542 0.552 0.554 + 4 Au 10 B1g 13 B2u 13 B3u 6 B1u 5 Au 11 B1g 5 B2g + 0.569 0.579 0.611 0.622 0.657 0.678 0.692 0.703 + 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 16 Ag 15 B2u + 0.706 0.710 0.711 0.725 0.751 0.782 0.799 0.820 + 14 B1g 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u 6 Au 7 B1u + 0.841 0.841 0.847 0.887 0.887 0.891 0.891 0.905 + 15 B1g 8 B1u 16 B2u 18 Ag 7 B3g 7 B2g 17 B3u 17 B2u + 0.910 0.917 0.960 0.965 0.966 0.981 0.992 1.001 + 16 B1g 19 Ag 20 Ag 8 B2g 9 B1u 8 B3g 18 B3u 18 B2u + 1.010 1.051 1.053 1.054 1.065 1.080 1.097 1.117 + 17 B1g 21 Ag 19 B2u 19 B3u 10 B1u 7 Au 22 Ag 20 B2u + 1.118 1.137 1.138 1.150 1.158 1.187 1.197 1.198 + 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 19 B1g 10 B3g 10 B2g + 1.211 1.233 1.278 1.278 1.307 1.333 1.334 1.350 + 21 B3u 21 B2u 11 B1u 20 B1g 23 Ag 22 B3u 21 B1g 24 Ag + 1.361 1.382 1.407 1.449 1.466 1.467 1.470 1.499 + 9 Au 22 B2u 23 B2u 25 Ag 23 B3u 10 Au 12 B1u 11 B3g + 1.507 1.582 1.604 1.609 1.629 1.642 1.693 1.702 + 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u + 1.709 1.722 1.743 1.770 1.781 1.781 1.818 1.835 + 25 B3u 12 B2g 27 Ag 23 B1g 14 B1u 12 B3g 24 B1g 26 B3u + 1.850 1.863 1.878 1.887 1.916 1.950 1.976 1.982 + 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 27 B2u 26 B1g + 1.997 2.043 2.051 2.117 2.126 2.146 2.212 2.236 + 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u 13 Au 29 B2u + 2.242 2.276 2.299 2.313 2.460 2.558 2.581 2.701 + 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g + 2.783 2.805 2.843 2.866 2.921 2.941 2.971 2.986 + 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u + 3.003 3.010 3.039 3.096 3.112 3.118 3.136 3.228 + 31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g + 3.252 3.286 3.294 3.310 3.326 3.331 3.358 3.359 + 32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u + 3.389 3.402 3.434 3.483 3.526 3.544 3.569 3.576 + 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B3u 34 B2u + 3.577 3.634 3.650 3.663 3.686 3.719 3.751 3.761 + 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 17 Au 35 B2u + 3.807 3.827 3.839 3.843 3.868 3.879 3.944 3.945 + 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g 40 Ag 37 B3u + 3.964 3.985 4.001 4.044 4.099 4.103 4.133 4.150 + 35 B1g 20 B3g 38 B3u 37 B2u 18 Au 21 B1u 19 Au 38 B2u + 4.234 4.270 4.346 4.359 4.374 4.388 4.401 4.405 + 36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 20 Au 21 B2g 40 B2u + 4.442 4.564 4.628 4.659 4.695 4.807 4.821 4.831 + 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g + 4.840 4.847 4.921 4.936 4.954 5.020 5.135 5.229 + 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u + 5.250 5.300 5.428 5.442 5.473 5.491 5.574 5.770 + 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag + 5.831 5.838 5.933 6.123 6.151 6.477 6.677 6.692 + 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g + 7.383 14.173 16.362 16.782 16.815 + 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u + + Beta MOs, Unrestricted + -- Occupied -- +-10.289 -10.288 -10.288 -10.288 -0.998 -0.790 -0.721 -0.632 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.624 -0.501 -0.494 -0.420 -0.417 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u + -- Virtual -- + -0.027 0.034 0.037 0.039 0.040 0.051 0.096 0.102 + 1 B2g 5 Ag 1 B3g 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag + 0.108 0.110 0.114 0.122 0.129 0.131 0.133 0.136 + 5 B3u 5 B2u 7 Ag 2 B2g 4 B1g 2 B3g 1 Au 8 Ag + 0.140 0.141 0.169 0.205 0.215 0.216 0.219 0.239 + 6 B3u 6 B2u 5 B1g 7 B3u 8 B3u 2 Au 7 B2u 9 Ag + 0.260 0.264 0.272 0.285 0.301 0.308 0.321 0.323 + 6 B1g 8 B2u 3 B1u 10 Ag 7 B1g 9 B3u 9 B2u 3 B2g + 0.324 0.331 0.335 0.342 0.368 0.374 0.382 0.388 + 11 Ag 3 B3g 4 B1u 8 B1g 10 B3u 12 Ag 4 B3g 4 B2g + 0.398 0.416 0.418 0.428 0.451 0.452 0.469 0.475 + 3 Au 10 B2u 13 Ag 11 B3u 9 B1g 12 B3u 11 B2u 14 Ag + 0.477 0.480 0.485 0.495 0.495 0.495 0.528 0.543 + 5 B1u 12 B2u 4 Au 13 B3u 10 B1g 13 B2u 6 B1u 5 Au + 0.555 0.559 0.574 0.583 0.613 0.625 0.656 0.682 + 11 B1g 5 B2g 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u + 0.693 0.705 0.711 0.713 0.718 0.735 0.755 0.785 + 16 Ag 15 B2u 14 B1g 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u + 0.813 0.837 0.849 0.852 0.856 0.890 0.891 0.891 + 6 Au 7 B1u 15 B1g 16 B2u 8 B1u 7 B3g 17 B3u 18 Ag + 0.894 0.905 0.919 0.920 0.963 0.974 0.975 0.987 + 7 B2g 17 B2u 16 B1g 19 Ag 20 Ag 8 B2g 9 B1u 8 B3g + 1.001 1.005 1.014 1.053 1.057 1.058 1.067 1.083 + 18 B3u 18 B2u 17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au + 1.099 1.118 1.120 1.140 1.142 1.163 1.171 1.192 + 22 Ag 18 B1g 20 B2u 20 B3u 8 Au 9 B2g 9 B3g 19 B1g + 1.199 1.202 1.212 1.233 1.278 1.284 1.311 1.333 + 10 B3g 10 B2g 21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 21 B1g + 1.334 1.356 1.368 1.387 1.409 1.453 1.471 1.471 + 22 B3u 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u + 1.479 1.519 1.526 1.583 1.609 1.618 1.636 1.648 + 12 B1u 11 B3g 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u + 1.704 1.708 1.716 1.729 1.746 1.775 1.789 1.797 + 11 Au 25 B2u 25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u + 1.826 1.839 1.864 1.875 1.884 1.894 1.923 1.958 + 24 B1g 26 B3u 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u + 1.984 1.989 1.999 2.050 2.061 2.122 2.133 2.151 + 27 B2u 26 B1g 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u + 2.225 2.242 2.263 2.276 2.303 2.320 2.479 2.582 + 13 Au 29 B2u 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u + 2.592 2.704 2.791 2.817 2.850 2.894 2.932 2.959 + 30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u + 2.999 3.005 3.010 3.022 3.066 3.113 3.117 3.132 + 15 B3g 17 B1u 31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u + 3.149 3.247 3.263 3.299 3.309 3.329 3.331 3.348 + 34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g + 3.366 3.375 3.411 3.421 3.452 3.499 3.537 3.554 + 36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag + 3.582 3.586 3.594 3.649 3.669 3.680 3.707 3.728 + 34 B3u 34 B2u 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag + 3.759 3.770 3.819 3.846 3.848 3.859 3.882 3.905 + 17 Au 35 B2u 36 B3u 39 Ag 19 B3g 36 B2u 34 B1g 20 B2g + 3.949 3.951 3.983 4.001 4.004 4.049 4.113 4.124 + 37 B3u 40 Ag 35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au + 4.152 4.159 4.247 4.276 4.357 4.368 4.381 4.409 + 19 Au 38 B2u 36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 40 B2u + 4.413 4.414 4.449 4.571 4.631 4.676 4.699 4.809 + 20 Au 21 B2g 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag + 4.825 4.840 4.843 4.859 4.922 4.937 4.972 5.025 + 21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g + 5.140 5.234 5.263 5.312 5.438 5.447 5.477 5.496 + 43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g + 5.579 5.774 5.838 5.843 5.948 6.129 6.154 6.482 + 43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u + 6.680 6.699 7.388 14.182 16.370 16.791 16.825 + 45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.541963 0.519372 + 2 C -0.541963 0.519372 + 3 C -0.541963 0.519372 + 4 C -0.541963 0.519372 + 5 H 0.541963 -0.019372 + 6 H 0.541963 -0.019372 + 7 H 0.541963 -0.019372 + 8 H 0.541963 -0.019372 + -------------------------------------------------------- + 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 -20.8447 XY -0.0000 YY -22.7317 + XZ 0.0000 YZ 0.0000 ZZ -27.4020 + 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 -135.2908 XXXY 0.0000 XXYY -32.9286 + XYYY 0.0000 YYYY -117.6210 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -32.8147 XYZZ -0.0000 YYZZ -30.1045 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -35.2243 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonFeb113:33:182021MonFeb113:33:182021\0\\#,ProcedureUnspecified,BasisUnspecified,\\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: 1911.40s(wall), 1903.62s(cpu) + Mon Feb 1 13:33:18 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-TDDFT/wB97X-V/q_chem b/SF-TDDFT/wB97X-V/q_chem new file mode 100755 index 0000000..3710318 --- /dev/null +++ b/SF-TDDFT/wB97X-V/q_chem @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name=SF-wB97-V +#SBATCH --nodes=1 +#SBATCH -n 8 +#SBATCH -p q-chem + +#g09 cbutadiene_opt.com + +qchem AVQZ/CBD_sf_td_wB97X_V_avqz.inp AVQZ/CBD_sf_td_wB97X_V_avqz.log + + diff --git a/SF-TDDFT/wB97X-V/slurm-1152205.out b/SF-TDDFT/wB97X-V/slurm-1152205.out new file mode 100644 index 0000000..bffa6d1 --- /dev/null +++ b/SF-TDDFT/wB97X-V/slurm-1152205.out @@ -0,0 +1,47 @@ +You are running Q-Chem version: 5.2.1 +QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same! +unset QCLOCALSCR ... + +# +# job setting +# +local host: compute-3-0.local +current dir: /mnt/beegfs/emonino/CBD/SF-TDDFT/wB97X-V +input file: AVQZ/CBD_sf_td_wB97X_V_avqz.inp +output file: AVQZ/CBD_sf_td_wB97X_V_avqz.log +nprocs : 0 +nthreads : 1 +# +# qchem installation setting +# +QC: /share/apps/common/q-chem/5.2.1 +QCAUX: /share/apps/common/q-chem/5.2.1/qcaux +QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s +QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s +PARALLEL: -DSERIAL +QCMPI: seq +# +# qchem directory setting +# +qcrun: qchem20134 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem20134 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem20134 +workdir0: /mnt/beegfs/tmpdir/qchem20134 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem20134/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE