diff --git a/D4h/spin-flip/SF-CIS/6-31+G_d/CBD_sf_cis_6_31G_d.log b/D4h/spin-flip/SF-CIS/6-31+G_d/CBD_sf_cis_6_31G_d.log new file mode 100644 index 0000000..58160f6 --- /dev/null +++ b/D4h/spin-flip/SF-CIS/6-31+G_d/CBD_sf_cis_6_31G_d.log @@ -0,0 +1,423 @@ + +Running Job 1 of 1 6-31+G_d/CBD_sf_cis_6_31G_d.inp +qchem 6-31+G_d/CBD_sf_cis_6_31G_d.inp_8929.0 /mnt/beegfs/tmpdir/qchem8929/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_cis_6_31G_d.inp_8929.0 /mnt/beegfs/tmpdir/qchem8929/ + 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 Fri Mar 19 12:02:42 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem8929// + 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-CIS +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end + +$rem +JOBTYPE = sp +METHOD = HF +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 = 10 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.0177020000 -0.0000000000 0.0000000000 + 2 C 0.0000000000 1.0177020000 -0.0000000000 + 3 C -0.0000000000 -1.0177020000 0.0000000000 + 4 C -1.0177020000 0.0000000000 -0.0000000000 + 5 H 2.0924290000 -0.0000000000 0.0000000000 + 6 H 0.0000000000 2.0924290000 -0.0000000000 + 7 H -2.0924290000 0.0000000000 -0.0000000000 + 8 H -0.0000000000 -2.0924290000 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D4h NOp = 16 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 99.44981958 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) 1.439248 + C ( 3) 1.439248 2.035404 + C ( 4) 2.035404 1.439248 1.439248 + H ( 5) 1.074727 2.326795 2.326795 3.110131 + H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141 + H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141 + H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858 + H ( 7) + H ( 8) 2.959141 + + A cutoff of 1.0D-12 yielded 406 shell pairs + There are 3352 function pairs ( 3702 Cartesian) + Smallest overlap matrix eigenvalue = 2.37E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000023 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -155.1157473766 4.26e-02 + 2 -153.6116685759 2.93e-03 + 3 -153.6528956902 7.51e-04 + 4 -153.6562312229 1.18e-04 + 5 -153.6563409597 5.80e-05 + 6 -153.6563678973 2.82e-05 + 7 -153.6563766074 8.92e-06 + 8 -153.6563776252 1.68e-06 + 9 -153.6563776618 2.84e-07 + 10 -153.6563776628 6.39e-08 + 11 -153.6563776625 9.98e-09 + 12 -153.6563776627 1.51e-09 + 13 -153.6563776625 2.65e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 0.72s wall 1.00s + = 2.015622841 + SCF energy in the final basis set = -153.6563776625 + Total energy in the final basis set = -153.6563776625 + + Spin-flip UCIS calculation will be performed + CIS energy converged when residual is below 10e- 6 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 10 0.016633 0.003490 + 2 0 10 0.005549 0.001008 + 3 0 10 0.001506 0.000268 + 4 0 10 0.000522 0.000110 + 5 1 9 0.000185 0.000048 + 6 3 7 0.000135 0.000040 + 7 5 5 0.000051 0.000014 + 8 7 3 0.000021 0.000006 + 9 7 3 0.000014 0.000004 + 10 8 2 0.000009 0.000002 + 11 10 0 0.000007 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-CIS Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -0.1874 + Total energy for state 1: -153.66326565 au + : 0.1087 + D( 10) --> V( 18) amplitude = 0.1812 + S( 1) --> S( 1) amplitude = 0.6033 alpha + S( 1) --> V( 11) amplitude = -0.3294 alpha + S( 2) --> S( 2) amplitude = -0.6033 alpha + S( 2) --> V( 12) amplitude = 0.3294 alpha + + Excited state 2: excitation energy (eV) = 0.1675 + Total energy for state 2: -153.65022279 au + : 2.0439 + S( 1) --> S( 1) amplitude = 0.6207 alpha + S( 1) --> V( 11) amplitude = -0.3292 alpha + S( 2) --> S( 2) amplitude = 0.6207 alpha + S( 2) --> V( 12) amplitude = -0.3292 alpha + + Excited state 3: excitation energy (eV) = 2.5542 + Total energy for state 3: -153.56251155 au + : 0.0370 + S( 1) --> S( 2) amplitude = 0.6560 alpha + S( 1) --> V( 12) amplitude = -0.2609 alpha + S( 2) --> S( 1) amplitude = 0.6560 alpha + S( 2) --> V( 11) amplitude = -0.2609 alpha + + Excited state 4: excitation energy (eV) = 2.9140 + Total energy for state 4: -153.54929094 au + : 0.0365 + S( 1) --> S( 2) amplitude = -0.6597 alpha + S( 1) --> V( 12) amplitude = 0.2528 alpha + S( 2) --> S( 1) amplitude = 0.6597 alpha + S( 2) --> V( 11) amplitude = -0.2528 alpha + + Excited state 5: excitation energy (eV) = 5.6696 + Total energy for state 5: -153.44802440 au + : 1.0295 + S( 2) --> V( 3) amplitude = 0.9159 alpha + S( 2) --> V( 4) amplitude = -0.2123 alpha + S( 2) --> V( 10) amplitude = 0.2442 alpha + + Excited state 6: excitation energy (eV) = 5.6696 + Total energy for state 6: -153.44802440 au + : 1.0295 + S( 1) --> V( 3) amplitude = 0.9159 alpha + S( 1) --> V( 4) amplitude = 0.2123 alpha + S( 1) --> V( 10) amplitude = 0.2442 alpha + + Excited state 7: excitation energy (eV) = 5.7237 + Total energy for state 7: -153.44603513 au + : 1.0332 + S( 1) --> V( 1) amplitude = 0.6750 alpha + S( 2) --> V( 2) amplitude = 0.6750 alpha + + Excited state 8: excitation energy (eV) = 5.8509 + Total energy for state 8: -153.44136233 au + : 1.0271 + S( 1) --> V( 1) amplitude = 0.6773 alpha + S( 2) --> V( 2) amplitude = -0.6773 alpha + + Excited state 9: excitation energy (eV) = 6.0578 + Total energy for state 9: -153.43375735 au + : 1.0229 + S( 1) --> V( 2) amplitude = 0.6677 alpha + S( 1) --> V( 8) amplitude = -0.1567 alpha + S( 2) --> V( 1) amplitude = 0.6677 alpha + S( 2) --> V( 7) amplitude = -0.1567 alpha + + Excited state 10: excitation energy (eV) = 6.1856 + Total energy for state 10: -153.42906083 au + : 1.0197 + S( 1) --> V( 2) amplitude = -0.6715 alpha + S( 2) --> V( 1) amplitude = 0.6715 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 4.01s + System time 0.00s + Wall time 12.06s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-11.252 -11.251 -11.251 -11.250 -1.197 -0.899 -0.899 -0.719 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 2 B1g + -0.709 -0.566 -0.554 -0.520 -0.520 -0.290 -0.290 + 3 A1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + 0.083 0.083 0.086 0.102 0.128 0.139 0.140 0.162 + 4 Eu 4 Eu 4 A1g 3 B1g 2 A2u 1 B2u 2 B2g 2 Eg + 0.162 0.170 0.170 0.173 0.220 0.245 0.248 0.248 + 2 Eg 5 Eu 5 Eu 5 A1g 1 A2g 2 B2u 6 Eu 6 Eu + 0.289 0.347 0.378 0.378 0.396 0.454 0.454 0.524 + 4 B1g 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu 8 Eu 2 A2g + 0.783 0.796 0.881 0.897 0.910 0.910 0.951 0.951 + 3 B2g 6 B1g 7 A1g 3 A2u 3 Eg 3 Eg 9 Eu 9 Eu + 0.967 1.025 1.089 1.129 1.129 1.154 1.237 1.252 + 3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g 9 A1g 11 Eu + 1.252 1.487 1.487 1.492 1.544 1.553 1.787 1.787 + 11 Eu 12 Eu 12 Eu 8 B1g 4 A2u 1 B1u 4 Eg 4 Eg + 1.887 1.906 2.160 2.277 2.286 2.286 2.477 2.477 + 9 B1g 10 A1g 4 B2g 11 A1g 13 Eu 13 Eu 5 Eg 5 Eg + 2.618 2.726 2.750 2.750 2.985 2.987 2.987 3.288 + 1 A1u 4 B2u 14 Eu 14 Eu 10 B1g 15 Eu 15 Eu 4 A2g + 3.415 + 11 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-11.241 -11.240 -11.240 -11.239 -1.148 -0.846 -0.846 -0.696 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.692 -0.536 -0.509 -0.509 -0.380 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + 0.076 0.076 0.085 0.085 0.088 0.103 0.138 0.141 + 1 Eg 1 Eg 4 Eu 4 Eu 4 A1g 3 B1g 2 A2u 2 B2g + 0.171 0.171 0.174 0.180 0.205 0.205 0.220 0.256 + 5 Eu 5 Eu 1 B2u 5 A1g 2 Eg 2 Eg 1 A2g 6 Eu + 0.256 0.293 0.352 0.380 0.404 0.404 0.414 0.462 + 6 Eu 4 B1g 6 A1g 2 B2u 7 Eu 7 Eu 5 B1g 8 Eu + 0.462 0.535 0.791 0.835 0.887 0.954 0.966 0.966 + 8 Eu 2 A2g 3 B2g 6 B1g 7 A1g 3 A2u 9 Eu 9 Eu + 0.977 0.977 1.033 1.044 1.097 1.144 1.144 1.167 + 3 Eg 3 Eg 3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g + 1.245 1.269 1.269 1.499 1.499 1.500 1.600 1.625 + 9 A1g 11 Eu 11 Eu 12 Eu 12 Eu 8 B1g 4 A2u 1 B1u + 1.844 1.844 1.903 1.913 2.169 2.316 2.316 2.326 + 4 Eg 4 Eg 9 B1g 10 A1g 4 B2g 13 Eu 13 Eu 11 A1g + 2.522 2.522 2.662 2.762 2.762 2.767 3.005 3.005 + 5 Eg 5 Eg 1 A1u 14 Eu 14 Eu 4 B2u 15 Eu 15 Eu + 3.018 3.295 3.423 + 10 B1g 4 A2g 11 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.242093 0.550633 + 2 C -0.242093 0.550633 + 3 C -0.242093 0.550633 + 4 C -0.242093 0.550633 + 5 H 0.242093 -0.050633 + 6 H 0.242093 -0.050633 + 7 H 0.242093 -0.050633 + 8 H 0.242093 -0.050633 + -------------------------------------------------------- + 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 -21.8160 XY -0.0000 YY -21.8160 + XZ 0.0000 YZ 0.0000 ZZ -28.0295 + 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 -109.5969 XXXY -0.0000 XXYY -45.6336 + XYYY -0.0000 YYYY -109.5969 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 + XXZZ -31.5652 XYZZ 0.0000 YYZZ -31.5652 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -37.5868 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\HF\6-31+G*\44(3)\emonino\FriMar1912:02:582021FriMar1912:02:582021\0\\#,HF,6-31+G*,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\HF=-153.656378\\@ + + Total job time: 15.39s(wall), 4.86s(cpu) + Fri Mar 19 12:02:58 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/SF-CIS/AVDZ/CBD_sf_cis_avdz.log b/D4h/spin-flip/SF-CIS/AVDZ/CBD_sf_cis_avdz.log new file mode 100644 index 0000000..b0cc4c4 --- /dev/null +++ b/D4h/spin-flip/SF-CIS/AVDZ/CBD_sf_cis_avdz.log @@ -0,0 +1,468 @@ + +Running Job 1 of 1 AVDZ/CBD_sf_cis_avdz.inp +qchem AVDZ/CBD_sf_cis_avdz.inp_9358.0 /mnt/beegfs/tmpdir/qchem9358/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_cis_avdz.inp_9358.0 /mnt/beegfs/tmpdir/qchem9358/ + 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 Fri Mar 19 12:03:20 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem9358// + 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-CIS +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end + +$rem +JOBTYPE = sp +METHOD = HF +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 = 10 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.0177020000 -0.0000000000 0.0000000000 + 2 C 0.0000000000 1.0177020000 -0.0000000000 + 3 C -0.0000000000 -1.0177020000 0.0000000000 + 4 C -1.0177020000 0.0000000000 -0.0000000000 + 5 H 2.0924290000 -0.0000000000 0.0000000000 + 6 H 0.0000000000 2.0924290000 -0.0000000000 + 7 H -2.0924290000 0.0000000000 -0.0000000000 + 8 H -0.0000000000 -2.0924290000 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D4h NOp = 16 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 99.44981958 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) 1.439248 + C ( 3) 1.439248 2.035404 + C ( 4) 2.035404 1.439248 1.439248 + H ( 5) 1.074727 2.326795 2.326795 3.110131 + H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141 + H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141 + H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858 + H ( 7) + H ( 8) 2.959141 + + A cutoff of 1.0D-12 yielded 1596 shell pairs + There are 8396 function pairs ( 9496 Cartesian) + Smallest overlap matrix eigenvalue = 1.01E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000023 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -155.1837102405 2.76e-02 + 2 -153.6253389510 1.86e-03 + 3 -153.6672710113 4.83e-04 + 4 -153.6707407395 1.39e-04 + 5 -153.6709495451 4.22e-05 + 6 -153.6709880136 1.91e-05 + 7 -153.6709992279 5.81e-06 + 8 -153.6710003747 9.87e-07 + 9 -153.6710004063 1.90e-07 + 10 -153.6710004044 3.37e-08 + 11 -153.6710004050 7.09e-09 + 12 -153.6710004067 1.32e-09 + 13 -153.6710004048 2.90e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.41s wall 5.00s + = 2.017345498 + SCF energy in the final basis set = -153.6710004048 + Total energy in the final basis set = -153.6710004048 + + Spin-flip UCIS calculation will be performed + CIS energy converged when residual is below 10e- 6 + NRoots was altered as: 10 --> 12 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 12 0.012733 0.002633 + 2 0 12 0.004734 0.000799 + 3 0 12 0.001705 0.000268 + 4 0 12 0.001157 0.000398 + 5 1 11 0.000432 0.000155 + 6 4 8 0.000256 0.000103 + 7 4 8 0.000205 0.000089 + 8 7 5 0.000060 0.000024 + 9 9 3 0.000020 0.000006 + 10 10 2 0.000010 0.000002 + 11 12 0 0.000007 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-CIS Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -0.1342 + Total energy for state 1: -153.67593114 au + : 0.1114 + D( 10) --> V( 21) amplitude = -0.1652 + S( 1) --> V( 3) amplitude = 0.5918 alpha + S( 1) --> V( 15) amplitude = -0.3412 alpha + S( 2) --> V( 4) amplitude = 0.5918 alpha + S( 2) --> V( 16) amplitude = 0.3412 alpha + + Excited state 2: excitation energy (eV) = 0.1837 + Total energy for state 2: -153.66424970 au + : 2.0490 + S( 1) --> V( 3) amplitude = -0.6091 alpha + S( 1) --> V( 15) amplitude = 0.3426 alpha + S( 2) --> V( 4) amplitude = 0.6091 alpha + S( 2) --> V( 16) amplitude = 0.3426 alpha + + Excited state 3: excitation energy (eV) = 2.4587 + Total energy for state 3: -153.58064361 au + : 0.0475 + S( 1) --> V( 4) amplitude = 0.6428 alpha + S( 1) --> V( 16) amplitude = 0.2831 alpha + S( 2) --> V( 3) amplitude = -0.6428 alpha + S( 2) --> V( 15) amplitude = 0.2831 alpha + + Excited state 4: excitation energy (eV) = 2.9182 + Total energy for state 4: -153.56375991 au + : 0.0373 + S( 1) --> V( 4) amplitude = 0.6490 alpha + S( 1) --> V( 16) amplitude = 0.2751 alpha + S( 2) --> V( 3) amplitude = 0.6490 alpha + S( 2) --> V( 15) amplitude = -0.2751 alpha + + Excited state 5: excitation energy (eV) = 5.1316 + Total energy for state 5: -153.48241634 au + : 1.0251 + S( 2) --> S( 1) amplitude = 0.9179 alpha + S( 2) --> V( 14) amplitude = 0.3373 alpha + + Excited state 6: excitation energy (eV) = 5.1316 + Total energy for state 6: -153.48241634 au + : 1.0251 + S( 1) --> S( 1) amplitude = 0.9179 alpha + S( 1) --> V( 14) amplitude = 0.3373 alpha + + Excited state 7: excitation energy (eV) = 5.4532 + Total energy for state 7: -153.47059755 au + : 1.0312 + S( 1) --> S( 2) amplitude = -0.6253 alpha + S( 1) --> V( 7) amplitude = -0.2372 alpha + S( 1) --> V( 12) amplitude = -0.1778 alpha + S( 2) --> V( 1) amplitude = 0.6253 alpha + S( 2) --> V( 8) amplitude = -0.2372 alpha + S( 2) --> V( 13) amplitude = 0.1778 alpha + + Excited state 8: excitation energy (eV) = 5.5638 + Total energy for state 8: -153.46653429 au + : 1.0255 + S( 1) --> S( 2) amplitude = 0.6359 alpha + S( 1) --> V( 7) amplitude = 0.2054 alpha + S( 1) --> V( 12) amplitude = 0.1892 alpha + S( 2) --> V( 1) amplitude = 0.6359 alpha + S( 2) --> V( 8) amplitude = -0.2054 alpha + S( 2) --> V( 13) amplitude = 0.1892 alpha + + Excited state 9: excitation energy (eV) = 5.7295 + Total energy for state 9: -153.46044336 au + : 1.0226 + S( 1) --> V( 1) amplitude = 0.6332 alpha + S( 1) --> V( 8) amplitude = -0.2698 alpha + S( 2) --> S( 2) amplitude = -0.6332 alpha + S( 2) --> V( 7) amplitude = -0.2698 alpha + + Excited state 10: excitation energy (eV) = 5.8331 + Total energy for state 10: -153.45663832 au + : 1.0196 + S( 1) --> V( 1) amplitude = 0.6452 alpha + S( 1) --> V( 8) amplitude = -0.2372 alpha + S( 2) --> S( 2) amplitude = 0.6452 alpha + S( 2) --> V( 7) amplitude = 0.2372 alpha + + Excited state 11: excitation energy (eV) = 6.3504 + Total energy for state 11: -153.43762579 au + : 1.0273 + S( 2) --> V( 2) amplitude = 0.6729 alpha + S( 2) --> V( 9) amplitude = 0.5949 alpha + S( 2) --> V( 11) amplitude = 0.3031 alpha + S( 2) --> V( 14) amplitude = -0.1726 alpha + S( 2) --> V( 20) amplitude = 0.1662 alpha + + Excited state 12: excitation energy (eV) = 6.3504 + Total energy for state 12: -153.43762579 au + : 1.0273 + S( 1) --> V( 2) amplitude = 0.6729 alpha + S( 1) --> V( 9) amplitude = -0.5949 alpha + S( 1) --> V( 11) amplitude = 0.3031 alpha + S( 1) --> V( 14) amplitude = 0.1726 alpha + S( 1) --> V( 20) amplitude = -0.1662 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 25.84s + System time 0.00s + Wall time 40.34s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-11.255 -11.255 -11.255 -11.254 -1.195 -0.899 -0.899 -0.718 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 2 B1g + -0.708 -0.565 -0.554 -0.518 -0.518 -0.289 -0.289 + 3 A1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + 0.038 0.043 0.043 0.058 0.116 0.124 0.132 0.132 + 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 5 Eu 5 Eu + 0.134 0.142 0.144 0.144 0.160 0.168 0.168 0.176 + 1 B2u 5 A1g 2 Eg 2 Eg 4 B1g 6 Eu 6 Eu 6 A1g + 0.192 0.214 0.255 0.255 0.319 0.332 0.332 0.333 + 1 A2g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g + 0.370 0.385 0.420 0.420 0.423 0.433 0.453 0.453 + 6 B1g 3 A2u 9 Eu 9 Eu 3 B2g 2 A2g 3 Eg 3 Eg + 0.468 0.473 0.518 0.528 0.556 0.556 0.583 0.583 + 8 A1g 1 B1u 3 B2u 9 A1g 10 Eu 10 Eu 11 Eu 11 Eu + 0.623 0.623 0.638 0.642 0.661 0.661 0.663 0.690 + 4 Eg 4 Eg 10 A1g 3 A2g 12 Eu 12 Eu 7 B1g 4 A2u + 0.704 0.724 0.768 0.768 0.828 0.841 0.846 0.848 + 8 B1g 4 B2g 13 Eu 13 Eu 5 A2u 1 A1u 9 B1g 5 Eg + 0.848 0.886 1.033 1.033 1.034 1.052 1.052 1.104 + 5 Eg 4 B2u 14 Eu 14 Eu 4 A2g 6 Eg 6 Eg 15 Eu + 1.104 1.108 1.193 1.290 1.303 1.352 1.379 1.416 + 15 Eu 10 B1g 11 A1g 12 A1g 11 B1g 5 B2g 5 B2u 2 B1u + 1.466 1.507 1.507 1.571 1.631 1.631 1.640 1.719 + 6 A2u 16 Eu 16 Eu 13 A1g 17 Eu 17 Eu 6 B2g 14 A1g + 1.722 1.725 1.725 1.730 1.851 1.851 1.875 1.875 + 5 A2g 7 Eg 7 Eg 12 B1g 18 Eu 18 Eu 8 Eg 8 Eg + 1.921 2.029 2.046 2.046 2.134 2.225 2.259 2.282 + 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g 2 A1u 20 Eu + 2.282 2.297 2.323 2.323 2.386 2.636 2.712 2.749 + 20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g 7 B2u 21 Eu + 2.749 2.775 2.823 2.823 3.031 3.452 3.669 3.669 + 21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g 23 Eu 23 Eu + 4.440 + 16 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-11.244 -11.243 -11.243 -11.243 -1.148 -0.845 -0.845 -0.695 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.690 -0.536 -0.507 -0.507 -0.385 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + 0.038 0.044 0.044 0.058 0.075 0.075 0.124 0.125 + 4 A1g 4 Eu 4 Eu 3 B1g 1 Eg 1 Eg 2 A2u 2 B2g + 0.134 0.134 0.145 0.159 0.162 0.169 0.169 0.180 + 5 Eu 5 Eu 5 A1g 1 B2u 4 B1g 6 Eu 6 Eu 6 A1g + 0.180 0.180 0.192 0.261 0.261 0.325 0.333 0.336 + 2 Eg 2 Eg 1 A2g 7 Eu 7 Eu 7 A1g 2 B2u 5 B1g + 0.346 0.346 0.383 0.397 0.424 0.424 0.424 0.436 + 8 Eu 8 Eu 6 B1g 3 A2u 9 Eu 9 Eu 3 B2g 2 A2g + 0.465 0.465 0.481 0.509 0.533 0.553 0.566 0.566 + 3 Eg 3 Eg 8 A1g 1 B1u 9 A1g 3 B2u 10 Eu 10 Eu + 0.598 0.598 0.640 0.650 0.651 0.651 0.675 0.675 + 11 Eu 11 Eu 10 A1g 3 A2g 4 Eg 4 Eg 12 Eu 12 Eu + 0.694 0.707 0.709 0.727 0.775 0.775 0.848 0.854 + 7 B1g 4 A2u 8 B1g 4 B2g 13 Eu 13 Eu 1 A1u 9 B1g + 0.875 0.875 0.882 0.927 1.039 1.039 1.039 1.094 + 5 Eg 5 Eg 5 A2u 4 B2u 14 Eu 14 Eu 4 A2g 6 Eg + 1.094 1.111 1.111 1.131 1.205 1.294 1.308 1.368 + 6 Eg 15 Eu 15 Eu 10 B1g 11 A1g 12 A1g 11 B1g 5 B2g + 1.404 1.467 1.493 1.512 1.512 1.584 1.643 1.647 + 5 B2u 2 B1u 6 A2u 16 Eu 16 Eu 13 A1g 6 B2g 17 Eu + 1.647 1.731 1.731 1.740 1.755 1.755 1.876 1.876 + 17 Eu 12 B1g 5 A2g 14 A1g 7 Eg 7 Eg 18 Eu 18 Eu + 1.907 1.907 1.942 2.041 2.051 2.051 2.134 2.252 + 8 Eg 8 Eg 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g + 2.287 2.287 2.296 2.317 2.343 2.343 2.391 2.639 + 20 Eu 20 Eu 2 A1u 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g + 2.734 2.754 2.754 2.777 2.836 2.836 3.036 3.463 + 7 B2u 21 Eu 21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g + 3.681 3.681 4.449 + 23 Eu 23 Eu 16 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C 0.206717 0.581046 + 2 C 0.206717 0.581046 + 3 C 0.206717 0.581046 + 4 C 0.206717 0.581046 + 5 H -0.206717 -0.081046 + 6 H -0.206717 -0.081046 + 7 H -0.206717 -0.081046 + 8 H -0.206717 -0.081046 + -------------------------------------------------------- + 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 -21.7353 XY -0.0000 YY -21.7353 + XZ -0.0000 YZ -0.0000 ZZ -27.9234 + 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 -108.7160 XXXY -0.0000 XXYY -45.7452 + XYYY -0.0000 YYYY -108.7160 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000 + XXZZ -30.9926 XYZZ -0.0000 YYZZ -30.9926 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -36.6565 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\FriMar1912:04:082021FriMar1912:04:082021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\HF=-153.671\\@ + + Total job time: 47.76s(wall), 30.43s(cpu) + Fri Mar 19 12:04:08 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/SF-CIS/AVQZ/CBD_sf_cis_avqz.log b/D4h/spin-flip/SF-CIS/AVQZ/CBD_sf_cis_avqz.log index 88d3b85..290f3a4 100644 --- a/D4h/spin-flip/SF-CIS/AVQZ/CBD_sf_cis_avqz.log +++ b/D4h/spin-flip/SF-CIS/AVQZ/CBD_sf_cis_avqz.log @@ -1,7 +1,7 @@ Running Job 1 of 1 AVQZ/CBD_sf_cis_avqz.inp -qchem AVQZ/CBD_sf_cis_avqz.inp_32769.0 /mnt/beegfs/tmpdir/qchem32769/ 0 -/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_cis_avqz.inp_32769.0 /mnt/beegfs/tmpdir/qchem32769/ +qchem AVQZ/CBD_sf_cis_avqz.inp_10051.0 /mnt/beegfs/tmpdir/qchem10051/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_cis_avqz.inp_10051.0 /mnt/beegfs/tmpdir/qchem10051/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry @@ -73,12 +73,12 @@ qchem AVQZ/CBD_sf_cis_avqz.inp_32769.0 /mnt/beegfs/tmpdir/qchem32769/ 0 Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). http://arma.sourceforge.net/ - Q-Chem begins on Mon Feb 8 11:28:22 2021 + Q-Chem begins on Fri Mar 19 12:16:28 2021 Host: 0 - Scratch files written to /mnt/beegfs/tmpdir/qchem32769// + Scratch files written to /mnt/beegfs/tmpdir/qchem10051// Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: MEM_TOTAL 5000 @@ -97,14 +97,14 @@ $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 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 $end $rem @@ -117,7 +117,7 @@ MAX_SCF_CYCLES = 100 MAX_CIS_CYCLES = 100 SPIN_FLIP = TRUE UNRESTRICTED = TRUE -CIS_N_ROOTS = 20 +CIS_N_ROOTS = 10 CIS_SINGLETS = TRUE CIS_TRIPLETS = TRUE RPA = FALSE @@ -127,18 +127,18 @@ $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 + 1 C 1.0177020000 -0.0000000000 0.0000000000 + 2 C 0.0000000000 1.0177020000 -0.0000000000 + 3 C -0.0000000000 -1.0177020000 0.0000000000 + 4 C -1.0177020000 0.0000000000 -0.0000000000 + 5 H 2.0924290000 -0.0000000000 0.0000000000 + 6 H 0.0000000000 2.0924290000 -0.0000000000 + 7 H -2.0924290000 0.0000000000 -0.0000000000 + 8 H -0.0000000000 -2.0924290000 0.0000000000 ---------------------------------------------------------------- - Molecular Point Group D2h NOp = 8 + Molecular Point Group D4h NOp = 16 Largest Abelian Subgroup D2h NOp = 8 - Nuclear Repulsion Energy = 98.83857161 hartrees + Nuclear Repulsion Energy = 99.44981958 hartrees There are 15 alpha and 13 beta electrons Requested basis set is aug-cc-pVQZ There are 136 shells and 504 basis functions @@ -149,29 +149,29 @@ $end 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 + C ( 2) 1.439248 + C ( 3) 1.439248 2.035404 + C ( 4) 2.035404 1.439248 1.439248 + H ( 5) 1.074727 2.326795 2.326795 3.110131 + H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141 + H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141 + H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858 H ( 7) - H ( 8) 3.084555 + H ( 8) 2.959141 - A cutoff of 1.0D-12 yielded 9126 shell pairs - There are 126486 function pairs ( 204852 Cartesian) - Smallest overlap matrix eigenvalue = 6.08E-07 + A cutoff of 1.0D-12 yielded 9128 shell pairs + There are 126416 function pairs ( 204748 Cartesian) + Smallest overlap matrix eigenvalue = 5.72E-07 Linear dependence detected in AO basis Tighter screening thresholds may be required for diffuse basis sets Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues Number of orthogonalized atomic orbitals = 503 - Maximum deviation from orthogonality = 1.349E-10 + Maximum deviation from orthogonality = 3.302E-10 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied - Nucleus-field energy = 0.0000000022 hartrees + Nucleus-field energy = 0.0000000023 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 28.000000 electrons @@ -190,41 +190,41 @@ $end --------------------------------------- Cycle Energy DIIS error --------------------------------------- - 1 -155.1299375991 7.07e-03 - 2 -153.6296355923 4.97e-04 - 3 -153.6736336845 1.34e-04 - 4 -153.6775396488 4.16e-05 - 5 -153.6778039657 1.16e-05 - 6 -153.6778461173 5.23e-06 - 7 -153.6778580863 1.96e-06 - 8 -153.6778600556 4.07e-07 - 9 -153.6778601306 9.16e-08 - 10 -153.6778601346 2.23e-08 - 11 -153.6778601334 5.48e-09 - 12 -153.6778601351 1.19e-09 - 13 -153.6778601344 2.60e-10 Convergence criterion met + 1 -155.1875740567 7.11e-03 + 2 -153.6680978733 4.95e-04 + 3 -153.7111304478 1.33e-04 + 4 -153.7148755258 4.40e-05 + 5 -153.7151574374 1.14e-05 + 6 -153.7151987000 5.15e-06 + 7 -153.7152104919 1.86e-06 + 8 -153.7152122682 3.62e-07 + 9 -153.7152123297 7.24e-08 + 10 -153.7152123304 1.36e-08 + 11 -153.7152123324 2.97e-09 + 12 -153.7152123309 6.26e-10 Convergence criterion met --------------------------------------- - SCF time: CPU 1487.97s wall 1488.00s - = 2.019348030 - SCF energy in the final basis set = -153.6778601344 - Total energy in the final basis set = -153.6778601344 + SCF time: CPU 859.67s wall 861.00s + = 2.018921363 + SCF energy in the final basis set = -153.7152123309 + Total energy in the final basis set = -153.7152123309 Spin-flip UCIS calculation will be performed CIS energy converged when residual is below 10e- 6 + NRoots was altered as: 10 --> 12 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- - 1 0 20 0.007183 0.000997 - 2 0 20 0.004542 0.000591 - 3 0 20 0.004286 0.001093 - 4 0 20 0.001707 0.000366 - 5 0 20 0.001801 0.000762 - 6 4 16 0.000502 0.000204 - 7 6 14 0.000160 0.000050 - 8 15 5 0.000045 0.000022 - 9 17 3 0.000016 0.000007 - 10 19 1 0.000008 0.000002 - 11 20 0 0.000007 0.000001 Roots Converged + 1 0 12 0.005926 0.001213 + 2 0 12 0.002928 0.000584 + 3 0 12 0.000953 0.000108 + 4 0 12 0.000760 0.000259 + 5 1 11 0.000300 0.000111 + 6 4 8 0.000161 0.000062 + 7 5 7 0.000117 0.000049 + 8 7 5 0.000077 0.000034 + 9 10 2 0.000030 0.000012 + 10 10 2 0.000012 0.000003 + 11 12 0 0.000008 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- @@ -232,166 +232,111 @@ $end (The first "excited" state might be the ground state) --------------------------------------------------- - Excited state 1: excitation energy (eV) = -1.2673 - Total energy for state 1: -153.72443385 au - : 0.0855 - S( 1) --> V( 16) amplitude = 0.2185 alpha - S( 2) --> V( 3) amplitude = 0.8476 alpha - S( 2) --> V( 10) amplitude = -0.3706 alpha + Excited state 1: excitation energy (eV) = -0.1023 + Total energy for state 1: -153.71897059 au + : 0.1140 + S( 1) --> V( 3) amplitude = 0.4939 alpha + S( 1) --> V( 14) amplitude = -0.4441 alpha + S( 2) --> V( 4) amplitude = 0.4939 alpha + S( 2) --> V( 15) amplitude = -0.4441 alpha - Excited state 2: excitation energy (eV) = 0.2039 - Total energy for state 2: -153.67036516 au - : 2.0541 - S( 1) --> V( 3) amplitude = -0.6160 alpha - S( 1) --> V( 10) amplitude = 0.2843 alpha - S( 2) --> V( 4) amplitude = 0.4121 alpha - S( 2) --> V( 16) amplitude = -0.5446 alpha - S( 2) --> V( 35) amplitude = -0.1662 alpha + Excited state 2: excitation energy (eV) = 0.2036 + Total energy for state 2: -153.70772944 au + : 2.0534 + S( 1) --> V( 3) amplitude = 0.5092 alpha + S( 1) --> V( 14) amplitude = -0.4522 alpha + S( 2) --> V( 4) amplitude = -0.5092 alpha + S( 2) --> V( 15) amplitude = 0.4522 alpha - Excited state 3: excitation energy (eV) = 2.4342 - Total energy for state 3: -153.58840503 au - : 0.0579 - S( 1) --> V( 3) amplitude = -0.6447 alpha - S( 1) --> V( 10) amplitude = 0.2689 alpha - S( 2) --> V( 4) amplitude = -0.4787 alpha - S( 2) --> V( 16) amplitude = 0.4976 alpha + Excited state 3: excitation energy (eV) = 2.4751 + Total energy for state 3: -153.62425279 au + : 0.0503 + S( 1) --> V( 4) amplitude = -0.5487 alpha + S( 1) --> V( 15) amplitude = 0.4247 alpha + S( 2) --> V( 3) amplitude = 0.5487 alpha + S( 2) --> V( 14) amplitude = -0.4247 alpha - Excited state 4: excitation energy (eV) = 3.8405 - Total energy for state 4: -153.53672485 au - : 1.0238 - S( 2) --> S( 1) amplitude = 0.8759 alpha - S( 2) --> V( 9) amplitude = -0.2034 alpha - S( 2) --> V( 15) amplitude = 0.4029 alpha + Excited state 4: excitation energy (eV) = 2.9538 + Total energy for state 4: -153.60666302 au + : 0.0392 + S( 1) --> V( 4) amplitude = 0.5573 alpha + S( 1) --> V( 15) amplitude = -0.4188 alpha + S( 2) --> V( 3) amplitude = 0.5573 alpha + S( 2) --> V( 14) amplitude = -0.4188 alpha - Excited state 5: excitation energy (eV) = 4.0750 - Total energy for state 5: -153.52810770 au - : 0.1001 - S( 1) --> V( 4) amplitude = -0.5628 alpha - S( 1) --> V( 16) amplitude = 0.6950 alpha - S( 1) --> V( 35) amplitude = 0.1921 alpha - S( 2) --> V( 3) amplitude = -0.3403 alpha - - Excited state 6: excitation energy (eV) = 4.2365 - Total energy for state 6: -153.52217151 au + Excited state 5: excitation energy (eV) = 5.1197 + Total energy for state 5: -153.52706745 au : 1.0263 - S( 2) --> S( 2) amplitude = 0.7869 alpha - S( 2) --> V( 7) amplitude = 0.4515 alpha - S( 2) --> V( 12) amplitude = -0.1738 alpha - S( 2) --> V( 20) amplitude = -0.2557 alpha + S( 2) --> S( 1) amplitude = 0.8617 alpha + S( 2) --> V( 9) amplitude = -0.1917 alpha + S( 2) --> V( 16) amplitude = -0.4101 alpha - Excited state 7: excitation energy (eV) = 4.3176 - Total energy for state 7: -153.51918998 au - : 1.0254 - S( 2) --> V( 1) amplitude = 0.8458 alpha - S( 2) --> V( 8) amplitude = 0.4513 alpha - S( 2) --> V( 13) amplitude = -0.1642 alpha + Excited state 6: excitation energy (eV) = 5.1197 + Total energy for state 6: -153.52706745 au + : 1.0263 + S( 1) --> S( 1) amplitude = 0.8617 alpha + S( 1) --> V( 9) amplitude = -0.1917 alpha + S( 1) --> V( 16) amplitude = -0.4101 alpha - Excited state 8: excitation energy (eV) = 4.6208 - Total energy for state 8: -153.50805042 au - : 1.0221 - S( 2) --> V( 5) amplitude = 0.9694 alpha + Excited state 7: excitation energy (eV) = 5.4492 + Total energy for state 7: -153.51495926 au + : 1.0321 + S( 1) --> S( 2) amplitude = -0.5757 alpha + S( 1) --> V( 7) amplitude = -0.3238 alpha + S( 1) --> V( 11) amplitude = -0.1548 alpha + S( 2) --> V( 1) amplitude = 0.5757 alpha + S( 2) --> V( 8) amplitude = 0.3238 alpha + S( 2) --> V( 12) amplitude = 0.1548 alpha - Excited state 9: excitation energy (eV) = 4.8286 - Total energy for state 9: -153.50041195 au + Excited state 8: excitation energy (eV) = 5.5555 + Total energy for state 8: -153.51105247 au : 1.0266 - D( 11) --> V( 3) amplitude = 0.5495 - D( 11) --> V( 10) amplitude = -0.2596 - S( 2) --> V( 11) amplitude = 0.2953 alpha - S( 2) --> V( 26) amplitude = 0.5410 alpha - S( 2) --> V( 43) amplitude = 0.2308 alpha - S( 2) --> V( 47) amplitude = 0.2906 alpha - S( 2) --> V( 48) amplitude = 0.1803 alpha + S( 1) --> S( 2) amplitude = 0.5906 alpha + S( 1) --> V( 7) amplitude = 0.2973 alpha + S( 1) --> V( 11) amplitude = 0.1697 alpha + S( 2) --> V( 1) amplitude = 0.5906 alpha + S( 2) --> V( 8) amplitude = 0.2973 alpha + S( 2) --> V( 12) amplitude = 0.1697 alpha - Excited state 10: excitation energy (eV) = 4.9974 - Total energy for state 10: -153.49421033 au - : 1.0497 - D( 13) --> V( 3) amplitude = 0.7973 - D( 13) --> V( 10) amplitude = -0.3448 - S( 2) --> S( 2) amplitude = -0.2980 alpha - S( 2) --> V( 20) amplitude = -0.2100 alpha - S( 2) --> V( 42) amplitude = 0.1559 alpha + Excited state 9: excitation energy (eV) = 5.7051 + Total energy for state 9: -153.50555304 au + : 1.0239 + S( 1) --> V( 1) amplitude = 0.5950 alpha + S( 1) --> V( 8) amplitude = 0.3303 alpha + S( 2) --> S( 2) amplitude = -0.5950 alpha + S( 2) --> V( 7) amplitude = -0.3303 alpha - Excited state 11: excitation energy (eV) = 5.0345 - Total energy for state 11: -153.49284680 au - : 1.0237 - S( 2) --> S( 1) amplitude = 0.2517 alpha - S( 2) --> V( 9) amplitude = 0.8693 alpha - S( 2) --> V( 21) amplitude = 0.3247 alpha - S( 2) --> V( 28) amplitude = -0.2172 alpha + Excited state 10: excitation energy (eV) = 5.8028 + Total energy for state 10: -153.50196327 au + : 1.0210 + S( 1) --> V( 1) amplitude = 0.6112 alpha + S( 1) --> V( 8) amplitude = 0.3023 alpha + S( 2) --> S( 2) amplitude = 0.6112 alpha + S( 2) --> V( 7) amplitude = 0.3023 alpha - Excited state 12: excitation energy (eV) = 5.0594 - Total energy for state 12: -153.49193208 au - : 1.0249 - S( 2) --> V( 2) amplitude = 0.8689 alpha - S( 2) --> V( 14) amplitude = -0.4320 alpha - S( 2) --> V( 25) amplitude = 0.1662 alpha + Excited state 11: excitation energy (eV) = 6.2148 + Total energy for state 11: -153.48682183 au + : 1.0280 + S( 2) --> V( 2) amplitude = 0.4315 alpha + S( 2) --> V( 9) amplitude = 0.7382 alpha + S( 2) --> V( 13) amplitude = -0.2634 alpha + S( 2) --> V( 20) amplitude = -0.3190 alpha + S( 2) --> V( 28) amplitude = -0.1860 alpha - Excited state 13: excitation energy (eV) = 5.3537 - Total energy for state 13: -153.48111557 au - : 1.0231 - S( 2) --> V( 6) amplitude = 0.9656 alpha - S( 2) --> V( 24) amplitude = 0.2376 alpha - - Excited state 14: excitation energy (eV) = 5.6503 - Total energy for state 14: -153.47021643 au - : 1.0291 - D( 13) --> V( 3) amplitude = -0.3375 - S( 2) --> S( 2) amplitude = -0.4640 alpha - S( 2) --> V( 7) amplitude = 0.5627 alpha - S( 2) --> V( 20) amplitude = -0.4735 alpha - S( 2) --> V( 42) amplitude = 0.2424 alpha - - Excited state 15: excitation energy (eV) = 5.8074 - Total energy for state 15: -153.46444039 au - : 0.9989 - S( 2) --> V( 3) amplitude = 0.3870 alpha - S( 2) --> V( 10) amplitude = 0.8871 alpha - - Excited state 16: excitation energy (eV) = 5.8681 - Total energy for state 16: -153.46221054 au - : 1.0136 - S( 2) --> V( 4) amplitude = 0.7703 alpha - S( 2) --> V( 16) amplitude = 0.5807 alpha - S( 2) --> V( 35) amplitude = 0.2043 alpha - - Excited state 17: excitation energy (eV) = 6.0001 - Total energy for state 17: -153.45736157 au - : 1.0242 - S( 2) --> V( 1) amplitude = -0.5004 alpha - S( 2) --> V( 8) amplitude = 0.7909 alpha - S( 2) --> V( 19) amplitude = -0.1820 alpha - S( 2) --> V( 23) amplitude = -0.2616 alpha - - Excited state 18: excitation energy (eV) = 6.2937 - Total energy for state 18: -153.44657200 au - : 1.0249 - S( 2) --> S( 1) amplitude = -0.4066 alpha - S( 2) --> V( 15) amplitude = 0.8586 alpha - S( 2) --> V( 37) amplitude = 0.1980 alpha - - Excited state 19: excitation energy (eV) = 6.4206 - Total energy for state 19: -153.44190702 au - : 1.0379 - D( 12) --> V( 3) amplitude = 0.1945 - S( 1) --> S( 1) amplitude = 0.5735 alpha - S( 1) --> V( 15) amplitude = 0.3128 alpha - S( 2) --> V( 2) amplitude = -0.4091 alpha - S( 2) --> V( 14) amplitude = -0.4836 alpha - S( 2) --> V( 25) amplitude = 0.2454 alpha - - Excited state 20: excitation energy (eV) = 6.5497 - Total energy for state 20: -153.43716247 au - : 1.0261 - S( 1) --> V( 1) amplitude = -0.1889 alpha - S( 2) --> S( 2) amplitude = 0.2402 alpha - S( 2) --> V( 12) amplitude = 0.8951 alpha - S( 2) --> V( 29) amplitude = 0.2173 alpha + Excited state 12: excitation energy (eV) = 6.2148 + Total energy for state 12: -153.48682183 au + : 1.0280 + S( 1) --> V( 2) amplitude = 0.4315 alpha + S( 1) --> V( 9) amplitude = -0.7382 alpha + S( 1) --> V( 13) amplitude = -0.2634 alpha + S( 1) --> V( 20) amplitude = 0.3190 alpha + S( 1) --> V( 28) amplitude = 0.1860 alpha --------------------------------------------------- SETman timing summary (seconds) - CPU time 11576.08s - System time 0.02s - Wall time 11588.75s + CPU time 8118.91s + System time 0.00s + Wall time 8159.64s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries @@ -399,279 +344,279 @@ $end Alpha MOs, Unrestricted -- Occupied -- --11.253 -11.253 -11.252 -11.251 -1.187 -0.948 -0.854 -0.719 - 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g - -0.707 -0.566 -0.565 -0.551 -0.464 -0.344 -0.241 - 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g +-11.249 -11.248 -11.248 -11.247 -1.191 -0.897 -0.897 -0.717 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 2 B1g + -0.707 -0.566 -0.553 -0.517 -0.517 -0.290 -0.290 + 3 A1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg -- Virtual -- - 0.027 0.031 0.032 0.044 0.078 0.085 0.094 0.095 - 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 2 B2g 2 B3g - 0.096 0.097 0.099 0.108 0.119 0.119 0.119 0.121 - 5 B3u 5 B2u 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag - 0.141 0.167 0.188 0.204 0.217 0.228 0.230 0.234 - 5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 3 B1u 8 B2u - 0.243 0.245 0.263 0.263 0.271 0.274 0.276 0.278 - 10 Ag 6 B1g 11 Ag 7 B1g 3 B2g 4 B1u 9 B3u 3 B3g - 0.282 0.300 0.303 0.318 0.325 0.332 0.348 0.356 - 9 B2u 4 B3g 4 B2g 8 B1g 12 Ag 3 Au 10 B3u 10 B2u - 0.358 0.364 0.368 0.385 0.391 0.393 0.394 0.412 - 5 B1u 11 B3u 13 Ag 14 Ag 4 Au 12 B3u 11 B2u 5 Au - 0.416 0.419 0.422 0.427 0.432 0.457 0.467 0.479 - 5 B3g 13 B3u 5 B2g 12 B2u 9 B1g 13 B2u 10 B1g 11 B1g - 0.481 0.483 0.487 0.507 0.509 0.531 0.545 0.567 - 14 B3u 12 B1g 6 B1u 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u - 0.581 0.584 0.587 0.605 0.650 0.650 0.666 0.670 - 6 B2g 15 B2u 17 Ag 6 B3g 7 B1u 16 B3u 6 Au 8 B1u - 0.674 0.681 0.686 0.692 0.725 0.737 0.740 0.743 - 7 B3g 7 B2g 14 B1g 18 Ag 15 B1g 19 Ag 16 B2u 17 B3u - 0.745 0.756 0.756 0.785 0.788 0.794 0.811 0.814 - 8 B2g 17 B2u 8 B3g 16 B1g 18 B3u 20 Ag 21 Ag 18 B2u - 0.814 0.836 0.843 0.844 0.848 0.853 0.865 0.890 - 9 B1u 10 B1u 19 B3u 19 B2u 7 Au 22 Ag 17 B1g 8 Au - 0.930 0.943 0.947 0.953 0.959 0.966 0.981 0.982 - 20 B3u 9 B3g 20 B2u 9 B2g 21 B3u 21 B2u 10 B2g 10 B3g - 0.996 1.012 1.025 1.035 1.062 1.077 1.097 1.102 - 11 B1u 18 B1g 23 Ag 19 B1g 22 B3u 22 B2u 20 B1g 9 Au - 1.114 1.137 1.146 1.166 1.168 1.170 1.183 1.185 - 24 Ag 25 Ag 23 B2u 10 Au 21 B1g 23 B3u 11 B2g 24 B3u - 1.193 1.220 1.244 1.260 1.260 1.263 1.264 1.286 - 11 B3g 12 B1u 24 B2u 22 B1g 11 Au 26 Ag 13 B1u 12 B2g - 1.287 1.310 1.334 1.346 1.348 1.349 1.378 1.394 - 25 B3u 25 B2u 14 B1u 12 B3g 23 B1g 27 Ag 28 Ag 13 B3g - 1.412 1.417 1.434 1.474 1.509 1.514 1.531 1.533 - 13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 27 B2u 14 B3g - 1.534 1.605 1.613 1.627 1.627 1.638 1.654 1.655 - 14 B2g 25 B1g 29 Ag 13 Au 28 B3u 28 B2u 30 Ag 15 B1u - 1.692 1.693 1.750 1.754 1.783 1.791 1.801 1.813 - 29 B3u 14 Au 26 B1g 29 B2u 27 B1g 31 Ag 30 B3u 30 B2u - 1.820 1.822 1.863 1.874 1.877 1.883 1.887 1.896 - 28 B1g 16 B1u 17 B1u 29 B1g 15 B2g 15 B3g 31 B2u 32 Ag - 1.926 1.995 1.996 2.002 2.022 2.034 2.040 2.053 - 31 B3u 32 B2u 33 Ag 16 B2g 16 B3g 32 B3u 34 Ag 17 B2g - 2.070 2.077 2.086 2.093 2.096 2.114 2.115 2.128 - 18 B1u 17 B3g 35 Ag 30 B1g 15 Au 33 B3u 31 B1g 16 Au - 2.131 2.137 2.160 2.167 2.172 2.197 2.227 2.236 - 19 B1u 36 Ag 33 B2u 32 B1g 37 Ag 18 B3g 17 Au 20 B1u - 2.245 2.251 2.282 2.294 2.308 2.313 2.318 2.334 - 18 B2g 38 Ag 19 B3g 34 B3u 39 Ag 34 B2u 35 B3u 35 B2u - 2.363 2.363 2.363 2.389 2.419 2.427 2.427 2.440 - 21 B1u 36 B3u 19 B2g 36 B2u 33 B1g 20 B2g 22 B1u 37 B2u - 2.442 2.450 2.458 2.462 2.467 2.493 2.504 2.526 - 37 B3u 40 Ag 23 B1u 21 B2g 20 B3g 21 B3g 18 Au 38 B3u - 2.533 2.540 2.581 2.595 2.607 2.615 2.615 2.665 - 22 B2g 34 B1g 38 B2u 19 Au 39 B2u 22 B3g 41 Ag 35 B1g - 2.679 2.698 2.701 2.730 2.741 2.746 2.762 2.806 - 39 B3u 40 B2u 24 B1u 20 Au 36 B1g 40 B3u 23 B2g 21 Au - 2.817 2.827 2.846 2.861 2.863 2.883 2.899 2.901 - 23 B3g 42 Ag 37 B1g 43 Ag 41 B3u 22 Au 41 B2u 25 B1u - 2.951 2.957 3.014 3.066 3.096 3.098 3.120 3.126 - 38 B1g 44 Ag 39 B1g 42 B3u 42 B2u 45 Ag 46 Ag 23 Au - 3.127 3.161 3.169 3.202 3.216 3.227 3.248 3.275 - 43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 41 B1g - 3.283 3.314 3.415 3.421 3.501 3.526 3.541 3.548 - 44 B3u 44 B2u 45 B3u 25 B2g 27 B1u 48 Ag 25 B3g 42 B1g - 3.575 3.625 3.636 3.644 3.659 3.663 3.675 3.698 - 45 B2u 24 Au 46 B3u 49 Ag 26 B2g 26 B3g 46 B2u 47 B3u - 3.720 3.811 3.811 3.826 3.843 3.878 3.909 3.920 - 43 B1g 27 B2g 25 Au 47 B2u 27 B3g 44 B1g 28 B1u 48 B2u - 3.922 3.986 3.999 4.021 4.032 4.049 4.063 4.069 - 29 B1u 50 Ag 48 B3u 49 B3u 49 B2u 51 Ag 45 B1g 50 B2u - 4.136 4.166 4.179 4.227 4.248 4.258 4.279 4.343 - 26 Au 46 B1g 50 B3u 28 B2g 47 B1g 28 B3g 29 B2g 29 B3g - 4.348 4.386 4.398 4.425 4.448 4.497 4.502 4.537 - 27 Au 52 Ag 48 B1g 51 B2u 51 B3u 28 Au 30 B1u 53 Ag - 4.592 4.650 4.660 4.674 4.702 4.707 4.713 4.865 - 30 B3g 29 Au 30 B2g 54 Ag 52 B2u 49 B1g 52 B3u 53 B2u - 4.920 4.944 5.001 5.071 5.073 5.085 5.201 5.280 - 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u 51 B1g 55 B3u - 5.293 5.384 5.418 5.584 5.692 5.698 5.785 5.815 - 52 B1g 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u - 5.867 5.897 5.967 6.007 6.029 6.045 6.160 6.168 - 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 32 B3g 59 Ag - 6.183 6.188 6.208 6.245 6.282 6.327 6.360 6.365 - 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 60 Ag 33 B2g - 6.419 6.427 6.467 6.491 6.492 6.507 6.512 6.558 - 36 B1u 33 B3g 34 B2g 32 Au 57 B2u 58 B2u 61 Ag 55 B1g - 6.576 6.607 6.613 6.625 6.646 6.669 6.701 6.705 - 34 B3g 37 B1u 59 B3u 62 Ag 35 B2g 56 B1g 33 Au 59 B2u - 6.711 6.745 6.764 6.772 6.776 6.820 6.825 6.833 - 38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag 36 B3g 34 Au - 6.859 6.886 6.908 6.917 6.975 6.986 6.996 7.042 - 57 B1g 39 B1u 37 B2g 61 B3u 37 B3g 64 Ag 61 B2u 62 B3u - 7.051 7.053 7.085 7.121 7.128 7.179 7.181 7.225 - 65 Ag 58 B1g 62 B2u 35 Au 66 Ag 63 B3u 63 B2u 64 B3u - 7.243 7.281 7.297 7.334 7.382 7.445 7.483 7.496 - 59 B1g 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g 61 B1g 36 Au - 7.542 7.583 7.587 7.621 7.648 7.683 7.701 7.782 - 67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g - 7.827 7.836 7.897 7.899 7.916 7.968 7.984 8.035 - 66 B3u 65 B2u 68 Ag 38 Au 62 B1g 63 B1g 66 B2u 67 B2u - 8.080 8.120 8.150 8.155 8.251 8.260 8.294 8.345 - 39 Au 41 B2g 67 B3u 69 Ag 68 B2u 42 B1u 64 B1g 68 B3u - 8.353 8.449 8.493 8.503 8.551 8.594 8.602 8.649 - 40 Au 41 B3g 65 B1g 70 Ag 43 B1u 71 Ag 69 B3u 42 B3g - 8.669 8.750 8.775 8.776 8.815 8.891 8.941 9.032 - 42 B2g 41 Au 43 B2g 69 B2u 66 B1g 42 Au 67 B1g 72 Ag - 9.039 9.042 9.118 9.154 9.157 9.250 9.250 9.284 - 70 B3u 70 B2u 68 B1g 43 B3g 71 B3u 71 B2u 44 B1u 69 B1g - 9.329 9.458 9.514 9.535 9.539 9.542 9.562 9.595 - 73 Ag 44 B2g 72 B3u 43 Au 74 Ag 72 B2u 70 B1g 44 B3g - 9.663 9.694 9.703 9.767 9.800 9.841 9.944 9.956 - 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g - 9.999 10.112 10.131 10.183 10.203 10.277 10.282 10.386 - 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u - 10.586 10.656 10.674 10.761 10.771 10.818 10.829 11.007 - 46 B2g 46 B3g 75 B2u 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag - 11.189 11.314 11.411 11.505 11.712 11.713 11.779 12.623 - 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g - 12.857 13.361 13.492 14.238 26.155 26.319 26.424 26.649 - 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u + 0.027 0.032 0.032 0.044 0.078 0.085 0.094 0.094 + 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 2 Eg 2 Eg + 0.097 0.097 0.099 0.109 0.118 0.119 0.119 0.121 + 5 Eu 5 Eu 5 A1g 1 B2u 4 B1g 6 Eu 6 Eu 6 A1g + 0.141 0.170 0.197 0.197 0.228 0.230 0.230 0.230 + 1 A2g 2 B2u 7 Eu 7 Eu 7 A1g 3 A2u 8 Eu 8 Eu + 0.244 0.245 0.262 0.262 0.274 0.274 0.275 0.279 + 3 B2g 5 B1g 6 B1g 8 A1g 3 Eg 3 Eg 1 B1u 9 Eu + 0.279 0.301 0.301 0.320 0.325 0.333 0.356 0.356 + 9 Eu 4 Eg 4 Eg 2 A2g 9 A1g 3 B2u 10 Eu 10 Eu + 0.358 0.368 0.385 0.393 0.394 0.394 0.410 0.410 + 4 A2u 4 B2g 10 A1g 4 B2u 11 Eu 11 Eu 12 Eu 12 Eu + 0.411 0.417 0.417 0.431 0.431 0.439 0.471 0.478 + 1 A1u 5 Eg 5 Eg 13 Eu 13 Eu 7 B1g 8 B1g 3 A2g + 0.488 0.490 0.493 0.493 0.506 0.532 0.546 0.576 + 5 A2u 9 B1g 14 Eu 14 Eu 4 A2g 11 A1g 5 B2g 15 Eu + 0.576 0.586 0.594 0.594 0.654 0.666 0.667 0.680 + 15 Eu 12 A1g 6 Eg 6 Eg 6 A2u 5 B2u 2 B1u 7 Eg + 0.680 0.691 0.693 0.700 0.700 0.739 0.741 0.745 + 7 Eg 13 A1g 10 B1g 16 Eu 16 Eu 5 A2g 14 A1g 17 Eu + 0.745 0.751 0.751 0.775 0.797 0.805 0.805 0.809 + 17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 18 Eu 18 Eu 15 A1g + 0.818 0.841 0.843 0.843 0.852 0.854 0.865 0.888 + 7 A2u 3 B1u 19 Eu 19 Eu 7 B2g 6 B2u 12 B1g 2 A1u + 0.941 0.941 0.949 0.949 0.968 0.968 0.985 0.985 + 20 Eu 20 Eu 9 Eg 9 Eg 21 Eu 21 Eu 10 Eg 10 Eg + 0.991 1.015 1.025 1.031 1.069 1.069 1.119 1.120 + 8 A2u 6 A2g 16 A1g 13 B1g 22 Eu 22 Eu 3 A1u 14 B1g + 1.129 1.136 1.147 1.152 1.166 1.166 1.191 1.191 + 17 A1g 8 B2g 7 B2u 7 A2g 23 Eu 23 Eu 11 Eg 11 Eg + 1.209 1.209 1.236 1.258 1.261 1.263 1.267 1.299 + 24 Eu 24 Eu 4 B1u 15 B1g 18 A1g 8 B2u 9 A2u 25 Eu + 1.299 1.318 1.319 1.319 1.356 1.364 1.366 1.402 + 25 Eu 10 A2u 12 Eg 12 Eg 8 A2g 9 B2g 19 A1g 13 Eg + 1.402 1.413 1.440 1.499 1.499 1.525 1.525 1.538 + 13 Eg 16 B1g 9 B2u 26 Eu 26 Eu 27 Eu 27 Eu 14 Eg + 1.538 1.606 1.616 1.638 1.638 1.652 1.654 1.657 + 14 Eg 17 B1g 10 B2g 28 Eu 28 Eu 4 A1u 11 A2u 20 A1g + 1.667 1.727 1.727 1.756 1.780 1.800 1.824 1.838 + 10 B2u 29 Eu 29 Eu 9 A2g 18 B1g 21 A1g 5 B1u 30 Eu + 1.838 1.851 1.852 1.861 1.882 1.882 1.885 1.885 + 30 Eu 10 A2g 19 B1g 12 A2u 31 Eu 31 Eu 15 Eg 15 Eg + 1.950 1.985 2.015 2.015 2.031 2.036 2.036 2.050 + 11 B2g 22 A1g 32 Eu 32 Eu 23 A1g 16 Eg 16 Eg 17 Eg + 2.050 2.075 2.089 2.099 2.112 2.114 2.121 2.123 + 17 Eg 12 B2g 13 A2u 11 B2u 20 B1g 11 A2g 5 A1u 6 B1u + 2.133 2.133 2.133 2.160 2.173 2.229 2.229 2.235 + 24 A1g 33 Eu 33 Eu 21 B1g 25 A1g 18 Eg 18 Eg 12 B2u + 2.236 2.248 2.312 2.312 2.322 2.323 2.323 2.338 + 14 A2u 13 B2g 34 Eu 34 Eu 14 B2g 19 Eg 19 Eg 35 Eu + 2.338 2.372 2.372 2.382 2.421 2.431 2.446 2.446 + 35 Eu 36 Eu 36 Eu 7 B1u 22 B1g 15 A2u 37 Eu 37 Eu + 2.452 2.455 2.455 2.460 2.473 2.473 2.515 2.542 + 26 A1g 20 Eg 20 Eg 16 A2u 21 Eg 21 Eg 13 B2u 12 A2g + 2.564 2.564 2.570 2.570 2.627 2.666 2.668 2.668 + 38 Eu 38 Eu 22 Eg 22 Eg 14 B2u 23 B1g 39 Eu 39 Eu + 2.679 2.697 2.731 2.731 2.748 2.766 2.797 2.797 + 27 A1g 8 B1u 40 Eu 40 Eu 13 A2g 6 A1u 23 Eg 23 Eg + 2.798 2.820 2.865 2.872 2.888 2.888 2.904 2.904 + 15 B2u 15 B2g 7 A1u 24 B1g 41 Eu 41 Eu 16 B2g 17 A2u + 2.913 2.922 3.071 3.089 3.110 3.110 3.110 3.139 + 28 A1g 14 A2g 15 A2g 29 A1g 42 Eu 42 Eu 25 B1g 16 B2u + 3.142 3.142 3.148 3.217 3.230 3.256 3.256 3.268 + 43 Eu 43 Eu 17 B2g 30 A1g 18 A2u 24 Eg 24 Eg 26 B1g + 3.317 3.317 3.499 3.499 3.499 3.499 3.504 3.533 + 44 Eu 44 Eu 45 Eu 45 Eu 25 Eg 25 Eg 9 B1u 31 A1g + 3.572 3.654 3.658 3.685 3.685 3.713 3.713 3.762 + 27 B1g 8 A1u 18 B2g 46 Eu 46 Eu 26 Eg 26 Eg 47 Eu + 3.762 3.801 3.801 3.805 3.806 3.820 3.914 3.938 + 47 Eu 27 Eg 27 Eg 28 B1g 17 B2u 16 A2g 10 B1u 19 A2u + 3.996 3.996 4.009 4.031 4.041 4.041 4.066 4.101 + 48 Eu 48 Eu 19 B2g 32 A1g 49 Eu 49 Eu 29 B1g 50 Eu + 4.101 4.159 4.185 4.250 4.272 4.272 4.297 4.297 + 50 Eu 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg 29 Eg 29 Eg + 4.360 4.395 4.419 4.452 4.452 4.493 4.508 4.559 + 33 A1g 9 A1u 31 B1g 51 Eu 51 Eu 20 A2u 10 A1u 34 A1g + 4.632 4.632 4.669 4.698 4.731 4.738 4.738 4.894 + 30 Eg 30 Eg 19 B2u 35 A1g 18 A2g 52 Eu 52 Eu 20 B2g + 4.902 4.902 5.014 5.088 5.091 5.091 5.205 5.263 + 53 Eu 53 Eu 20 B2u 32 B1g 54 Eu 54 Eu 19 A2g 33 B1g + 5.360 5.360 5.476 5.565 5.665 5.677 5.763 5.776 + 55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u 21 A2u 37 A1g + 5.897 5.930 5.955 6.067 6.067 6.093 6.093 6.134 + 21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu 56 Eu 32 Eg + 6.134 6.199 6.261 6.314 6.365 6.397 6.397 6.413 + 32 Eg 22 B2g 23 A2u 11 A1u 38 A1g 57 Eu 57 Eu 21 B2u + 6.414 6.422 6.422 6.449 6.449 6.508 6.536 6.536 + 24 A2u 33 Eg 33 Eg 58 Eu 58 Eu 23 B2g 34 Eg 34 Eg + 6.559 6.576 6.665 6.665 6.674 6.677 6.678 6.712 + 35 B1g 13 B1u 59 Eu 59 Eu 22 B2u 24 B2g 21 A2g 25 A2u + 6.729 6.729 6.730 6.771 6.771 6.779 6.779 6.832 + 35 Eg 35 Eg 39 A1g 60 Eu 60 Eu 36 Eg 36 Eg 23 B2u + 6.875 6.925 6.935 6.935 6.989 6.989 6.995 7.036 + 36 B1g 14 B1u 61 Eu 61 Eu 37 Eg 37 Eg 40 A1g 22 A2g + 7.054 7.067 7.067 7.083 7.149 7.201 7.201 7.263 + 25 B2g 62 Eu 62 Eu 41 A1g 12 A1u 63 Eu 63 Eu 26 A2u + 7.307 7.312 7.312 7.341 7.392 7.392 7.504 7.556 + 23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu 38 B1g 39 Eg + 7.556 7.557 7.566 7.577 7.699 7.699 7.813 7.816 + 39 Eg 24 B2u 27 A2u 42 A1g 40 Eg 40 Eg 25 B2u 65 Eu + 7.816 7.906 7.906 7.912 7.972 7.990 8.052 8.055 + 65 Eu 66 Eu 66 Eu 13 A1u 24 A2g 39 B1g 43 A1g 26 B2g + 8.140 8.160 8.160 8.247 8.270 8.309 8.309 8.345 + 26 B2u 67 Eu 67 Eu 14 A1u 15 B1u 68 Eu 68 Eu 40 B1g + 8.363 8.363 8.554 8.557 8.604 8.634 8.664 8.664 + 41 Eg 41 Eg 28 A2u 27 B2g 44 A1g 25 A2g 42 Eg 42 Eg + 8.775 8.783 8.783 8.835 8.926 8.926 8.927 8.979 + 27 B2u 69 Eu 69 Eu 41 B1g 43 Eg 43 Eg 28 B2u 42 B1g + 9.020 9.045 9.045 9.045 9.186 9.186 9.258 9.280 + 45 A1g 70 Eu 70 Eu 26 A2g 71 Eu 71 Eu 16 B1u 43 B1g + 9.451 9.498 9.505 9.516 9.516 9.523 9.557 9.557 + 46 A1g 28 B2g 27 A2g 44 Eg 44 Eg 15 A1u 72 Eu 72 Eu + 9.661 9.663 9.663 9.754 9.820 9.820 10.010 10.031 + 29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg 47 A1g 44 B1g + 10.133 10.164 10.177 10.229 10.250 10.250 10.304 10.512 + 29 B2u 45 B1g 30 A2u 29 B2g 74 Eu 74 Eu 28 A2g 75 Eu + 10.512 10.644 10.644 10.807 10.807 10.819 10.898 11.048 + 75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g 29 A2g 30 B2g + 11.252 11.335 11.335 11.571 11.706 11.811 11.811 12.658 + 46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu 78 Eu 30 A2g + 12.855 13.448 13.448 14.314 26.098 26.268 26.293 26.293 + 49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g 80 Eu 80 Eu Beta MOs, Unrestricted -- Occupied -- --11.243 -11.242 -11.241 -11.241 -1.140 -0.891 -0.805 -0.695 - 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag - -0.692 -0.556 -0.535 -0.452 -0.382 - 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u +-11.238 -11.237 -11.237 -11.236 -1.145 -0.844 -0.844 -0.695 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.690 -0.536 -0.507 -0.507 -0.385 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u -- Virtual -- - 0.028 0.032 0.032 0.044 0.046 0.077 0.082 0.085 - 5 Ag 4 B3u 4 B2u 3 B1g 1 B2g 1 B3g 2 B1u 6 Ag - 0.097 0.098 0.100 0.108 0.114 0.119 0.120 0.120 - 5 B3u 5 B2u 7 Ag 2 B2g 1 Au 6 B3u 6 B2u 4 B1g - 0.123 0.140 0.141 0.190 0.208 0.224 0.233 0.235 - 8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 3 B1u - 0.237 0.244 0.249 0.256 0.264 0.265 0.278 0.283 - 8 B2u 10 Ag 6 B1g 2 Au 7 B1g 11 Ag 9 B3u 9 B2u - 0.284 0.286 0.295 0.308 0.314 0.319 0.328 0.355 - 4 B1u 3 B2g 3 B3g 4 B2g 4 B3g 8 B1g 12 Ag 10 B3u - 0.357 0.368 0.369 0.375 0.383 0.387 0.395 0.397 - 10 B2u 5 B1u 13 Ag 11 B3u 3 Au 14 Ag 11 B2u 12 B3u - 0.409 0.414 0.421 0.424 0.428 0.434 0.446 0.470 - 4 Au 5 Au 5 B3g 13 B3u 5 B2g 12 B2u 9 B1g 10 B1g - 0.472 0.479 0.482 0.487 0.503 0.510 0.513 0.534 - 13 B2u 11 B1g 14 B3u 12 B1g 6 B1u 14 B2u 13 B1g 15 Ag - 0.547 0.575 0.592 0.592 0.603 0.634 0.656 0.663 - 16 Ag 15 B3u 17 Ag 15 B2u 6 B2g 6 B3g 16 B3u 7 B1u - 0.684 0.688 0.697 0.699 0.702 0.703 0.731 0.741 - 7 B3g 7 B2g 18 Ag 14 B1g 6 Au 8 B1u 15 B1g 19 Ag - 0.743 0.746 0.753 0.762 0.768 0.796 0.799 0.799 - 16 B2u 17 B3u 8 B2g 8 B3g 17 B2u 16 B1g 18 B3u 20 Ag - 0.815 0.822 0.830 0.844 0.846 0.849 0.854 0.855 - 21 Ag 18 B2u 9 B1u 10 B1u 19 B3u 19 B2u 7 Au 22 Ag - 0.875 0.894 0.932 0.950 0.958 0.961 0.968 0.970 - 17 B1g 8 Au 20 B3u 20 B2u 9 B3g 21 B3u 21 B2u 9 B2g - 0.988 0.989 1.011 1.014 1.030 1.036 1.066 1.080 - 10 B2g 10 B3g 11 B1u 18 B1g 23 Ag 19 B1g 22 B3u 22 B2u - 1.107 1.108 1.121 1.141 1.151 1.174 1.176 1.176 - 9 Au 20 B1g 24 Ag 25 Ag 23 B2u 23 B3u 21 B1g 10 Au - 1.191 1.210 1.226 1.242 1.250 1.263 1.266 1.271 - 24 B3u 11 B2g 11 B3g 12 B1u 24 B2u 22 B1g 26 Ag 13 B1u - 1.276 1.295 1.299 1.321 1.351 1.352 1.355 1.355 - 11 Au 12 B2g 25 B3u 25 B2u 14 B1u 23 B1g 12 B3g 27 Ag - 1.389 1.411 1.423 1.431 1.444 1.481 1.518 1.519 - 28 Ag 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u - 1.533 1.541 1.545 1.615 1.618 1.631 1.638 1.640 - 27 B2u 14 B3g 14 B2g 25 B1g 29 Ag 28 B3u 13 Au 28 B2u - 1.658 1.679 1.695 1.702 1.750 1.757 1.784 1.795 - 30 Ag 15 B1u 29 B3u 14 Au 26 B1g 29 B2u 27 B1g 31 Ag - 1.803 1.823 1.824 1.833 1.873 1.877 1.883 1.885 - 30 B3u 28 B1g 30 B2u 16 B1u 17 B1u 29 B1g 15 B2g 15 B3g - 1.890 1.905 1.933 1.995 1.998 2.016 2.027 2.037 - 31 B2u 32 Ag 31 B3u 32 B2u 33 Ag 16 B2g 16 B3g 32 B3u - 2.052 2.057 2.076 2.084 2.088 2.096 2.102 2.117 - 34 Ag 17 B2g 18 B1u 17 B3g 35 Ag 30 B1g 15 Au 31 B1g - 2.117 2.139 2.143 2.147 2.164 2.172 2.177 2.213 - 33 B3u 16 Au 19 B1u 36 Ag 33 B2u 32 B1g 37 Ag 18 B3g - 2.231 2.252 2.253 2.259 2.304 2.306 2.315 2.319 - 17 Au 20 B1u 38 Ag 18 B2g 34 B3u 19 B3g 39 Ag 34 B2u - 2.324 2.340 2.367 2.380 2.390 2.394 2.425 2.442 - 35 B3u 35 B2u 36 B3u 21 B1u 19 B2g 36 B2u 33 B1g 22 B1u - 2.447 2.450 2.451 2.458 2.470 2.475 2.485 2.509 - 20 B2g 37 B2u 37 B3u 40 Ag 23 B1u 21 B2g 20 B3g 21 B3g - 2.528 2.535 2.541 2.545 2.587 2.609 2.614 2.626 - 18 Au 38 B3u 22 B2g 34 B1g 38 B2u 19 Au 39 B2u 22 B3g - 2.631 2.679 2.686 2.709 2.713 2.739 2.748 2.754 - 41 Ag 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 36 B1g 40 B3u - 2.773 2.823 2.826 2.832 2.851 2.870 2.877 2.895 - 23 B2g 21 Au 23 B3g 42 Ag 37 B1g 43 Ag 41 B3u 22 Au - 2.905 2.912 2.957 2.967 3.017 3.074 3.102 3.102 - 41 B2u 25 B1u 38 B1g 44 Ag 39 B1g 42 B3u 42 B2u 45 Ag - 3.124 3.131 3.134 3.165 3.175 3.215 3.220 3.233 - 46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g - 3.254 3.280 3.291 3.322 3.419 3.431 3.516 3.531 - 24 B3g 41 B1g 44 B3u 44 B2u 45 B3u 25 B2g 27 B1u 48 Ag - 3.552 3.560 3.581 3.631 3.640 3.648 3.675 3.677 - 25 B3g 42 B1g 45 B2u 24 Au 46 B3u 49 Ag 26 B3g 26 B2g - 3.680 3.704 3.725 3.818 3.826 3.837 3.857 3.884 - 46 B2u 47 B3u 43 B1g 25 Au 27 B2g 47 B2u 27 B3g 44 B1g - 3.916 3.924 3.929 3.989 4.005 4.024 4.035 4.052 - 28 B1u 48 B2u 29 B1u 50 Ag 48 B3u 49 B3u 49 B2u 51 Ag - 4.071 4.075 4.157 4.171 4.184 4.233 4.256 4.272 - 45 B1g 50 B2u 26 Au 46 B1g 50 B3u 28 B2g 47 B1g 28 B3g - 4.289 4.350 4.359 4.394 4.402 4.429 4.452 4.508 - 29 B2g 29 B3g 27 Au 52 Ag 48 B1g 51 B2u 51 B3u 28 Au - 4.511 4.542 4.601 4.661 4.668 4.682 4.704 4.712 - 30 B1u 53 Ag 30 B3g 29 Au 30 B2g 54 Ag 52 B2u 49 B1g - 4.715 4.868 4.922 4.947 5.007 5.078 5.086 5.097 - 52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u - 5.203 5.285 5.298 5.388 5.421 5.588 5.705 5.707 - 51 B1g 55 B3u 52 B1g 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag - 5.798 5.824 5.876 5.906 5.983 6.018 6.043 6.061 - 57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g - 6.172 6.176 6.194 6.199 6.220 6.261 6.289 6.337 - 32 B3g 59 Ag 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u - 6.366 6.375 6.439 6.446 6.492 6.500 6.508 6.517 - 60 Ag 33 B2g 36 B1u 33 B3g 34 B2g 57 B2u 32 Au 58 B2u - 6.524 6.567 6.593 6.620 6.627 6.635 6.655 6.678 - 61 Ag 55 B1g 34 B3g 37 B1u 59 B3u 62 Ag 35 B2g 56 B1g - 6.713 6.718 6.724 6.756 6.772 6.783 6.786 6.828 - 59 B2u 38 B1u 33 Au 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag - 6.833 6.836 6.869 6.903 6.917 6.923 6.981 6.995 - 36 B3g 34 Au 57 B1g 39 B1u 37 B2g 61 B3u 37 B3g 64 Ag - 7.005 7.051 7.056 7.059 7.093 7.130 7.132 7.186 - 61 B2u 62 B3u 65 Ag 58 B1g 62 B2u 35 Au 66 Ag 63 B3u - 7.189 7.236 7.253 7.291 7.309 7.348 7.390 7.458 - 63 B2u 64 B3u 59 B1g 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g - 7.495 7.509 7.546 7.597 7.599 7.635 7.663 7.687 - 61 B1g 36 Au 67 Ag 64 B2u 41 B1u 40 B2g 39 B3g 65 B3u - 7.710 7.797 7.830 7.841 7.900 7.911 7.921 7.977 - 37 Au 40 B3g 66 B3u 65 B2u 68 Ag 38 Au 62 B1g 63 B1g - 7.989 8.037 8.093 8.133 8.153 8.158 8.253 8.268 - 66 B2u 67 B2u 39 Au 41 B2g 67 B3u 69 Ag 68 B2u 42 B1u - 8.297 8.346 8.363 8.456 8.497 8.504 8.552 8.594 - 64 B1g 68 B3u 40 Au 41 B3g 65 B1g 70 Ag 43 B1u 71 Ag - 8.605 8.651 8.670 8.753 8.778 8.783 8.818 8.902 - 69 B3u 42 B3g 42 B2g 41 Au 69 B2u 43 B2g 66 B1g 42 Au - 8.943 9.035 9.040 9.044 9.122 9.158 9.163 9.250 - 67 B1g 72 Ag 70 B3u 70 B2u 68 B1g 71 B3u 43 B3g 44 B1u - 9.250 9.285 9.330 9.458 9.515 9.538 9.541 9.542 - 71 B2u 69 B1g 73 Ag 44 B2g 72 B3u 43 Au 74 Ag 72 B2u - 9.563 9.598 9.664 9.696 9.705 9.773 9.801 9.842 - 70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g - 9.948 9.958 10.000 10.115 10.132 10.188 10.203 10.279 - 74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u - 10.284 10.385 10.591 10.661 10.675 10.761 10.771 10.820 - 73 B1g 75 B3u 46 B2g 46 B3g 75 B2u 76 B3u 76 B2u 77 Ag - 10.828 11.008 11.191 11.314 11.412 11.510 11.714 11.714 - 74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u - 11.780 12.624 12.857 13.361 13.493 14.239 26.162 26.325 - 78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u - 26.430 26.656 - 79 B1g 80 B3u + 0.028 0.032 0.032 0.044 0.068 0.068 0.082 0.085 + 4 A1g 4 Eu 4 Eu 3 B1g 1 Eg 1 Eg 2 A2u 2 B2g + 0.098 0.098 0.099 0.114 0.120 0.120 0.120 0.121 + 5 Eu 5 Eu 5 A1g 1 B2u 6 Eu 6 Eu 4 B1g 2 Eg + 0.121 0.123 0.141 0.200 0.200 0.233 0.234 0.234 + 2 Eg 6 A1g 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu + 0.235 0.245 0.249 0.258 0.263 0.264 0.281 0.281 + 3 A2u 3 B2g 5 B1g 2 B2u 6 B1g 8 A1g 9 Eu 9 Eu + 0.284 0.292 0.292 0.309 0.309 0.320 0.328 0.358 + 1 B1u 3 Eg 3 Eg 4 Eg 4 Eg 2 A2g 9 A1g 10 Eu + 0.358 0.368 0.369 0.384 0.387 0.396 0.396 0.412 + 10 Eu 4 A2u 4 B2g 3 B2u 10 A1g 11 Eu 11 Eu 1 A1u + 0.412 0.422 0.422 0.423 0.423 0.442 0.442 0.451 + 4 B2u 5 Eg 5 Eg 12 Eu 12 Eu 13 Eu 13 Eu 7 B1g + 0.474 0.478 0.494 0.494 0.496 0.504 0.512 0.535 + 8 B1g 3 A2g 14 Eu 14 Eu 9 B1g 5 A2u 4 A2g 11 A1g + 0.548 0.584 0.584 0.591 0.620 0.620 0.665 0.689 + 5 B2g 15 Eu 15 Eu 12 A1g 6 Eg 6 Eg 6 A2u 7 Eg + 0.689 0.697 0.702 0.703 0.706 0.710 0.710 0.745 + 7 Eg 13 A1g 5 B2u 2 B1u 10 B1g 16 Eu 16 Eu 14 A1g + 0.745 0.747 0.747 0.758 0.758 0.786 0.804 0.811 + 5 A2g 17 Eu 17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 15 A1g + 0.815 0.815 0.835 0.846 0.846 0.849 0.854 0.860 + 18 Eu 18 Eu 7 A2u 19 Eu 19 Eu 3 B1u 7 B2g 6 B2u + 0.876 0.891 0.944 0.944 0.964 0.964 0.970 0.970 + 12 B1g 2 A1u 20 Eu 20 Eu 9 Eg 9 Eg 21 Eu 21 Eu + 0.991 0.991 1.006 1.016 1.031 1.033 1.073 1.073 + 10 Eg 10 Eg 8 A2u 6 A2g 16 A1g 13 B1g 22 Eu 22 Eu + 1.122 1.136 1.138 1.140 1.155 1.158 1.172 1.172 + 3 A1u 17 A1g 14 B1g 8 B2g 7 A2g 7 B2u 23 Eu 23 Eu + 1.214 1.214 1.221 1.221 1.257 1.261 1.264 1.274 + 24 Eu 24 Eu 11 Eg 11 Eg 4 B1u 15 B1g 18 A1g 9 A2u + 1.279 1.311 1.311 1.328 1.328 1.336 1.360 1.366 + 8 B2u 25 Eu 25 Eu 12 Eg 12 Eg 10 A2u 8 A2g 9 B2g + 1.380 1.419 1.421 1.421 1.449 1.507 1.507 1.528 + 19 A1g 16 B1g 13 Eg 13 Eg 9 B2u 26 Eu 26 Eu 27 Eu + 1.528 1.548 1.548 1.616 1.621 1.641 1.641 1.660 + 27 Eu 14 Eg 14 Eg 17 B1g 10 B2g 28 Eu 28 Eu 20 A1g + 1.666 1.672 1.678 1.730 1.730 1.756 1.781 1.805 + 4 A1u 10 B2u 11 A2u 29 Eu 29 Eu 9 A2g 18 B1g 21 A1g + 1.836 1.842 1.842 1.853 1.855 1.871 1.888 1.888 + 5 B1u 30 Eu 30 Eu 10 A2g 19 B1g 12 A2u 15 Eg 15 Eg + 1.889 1.889 1.962 1.991 2.017 2.017 2.036 2.042 + 31 Eu 31 Eu 11 B2g 22 A1g 32 Eu 32 Eu 23 A1g 16 Eg + 2.042 2.061 2.061 2.079 2.093 2.111 2.114 2.115 + 16 Eg 17 Eg 17 Eg 12 B2g 13 A2u 11 B2u 20 B1g 11 A2g + 2.127 2.135 2.137 2.137 2.143 2.165 2.179 2.238 + 5 A1u 6 B1u 33 Eu 33 Eu 24 A1g 21 B1g 25 A1g 12 B2u + 2.243 2.243 2.250 2.254 2.320 2.320 2.329 2.344 + 18 Eg 18 Eg 13 B2g 14 A2u 34 Eu 34 Eu 14 B2g 35 Eu + 2.344 2.348 2.348 2.376 2.376 2.400 2.426 2.446 + 35 Eu 19 Eg 19 Eg 36 Eu 36 Eu 7 B1u 22 B1g 15 A2u + 2.455 2.455 2.461 2.472 2.476 2.476 2.487 2.487 + 37 Eu 37 Eu 26 A1g 16 A2u 20 Eg 20 Eg 21 Eg 21 Eg + 2.540 2.547 2.572 2.572 2.579 2.579 2.642 2.674 + 13 B2u 12 A2g 38 Eu 38 Eu 22 Eg 22 Eg 14 B2u 39 Eu + 2.674 2.681 2.697 2.705 2.743 2.743 2.754 2.778 + 39 Eu 23 B1g 27 A1g 8 B1u 40 Eu 40 Eu 13 A2g 6 A1u + 2.807 2.807 2.807 2.827 2.879 2.881 2.899 2.899 + 15 B2u 23 Eg 23 Eg 15 B2g 24 B1g 7 A1u 41 Eu 41 Eu + 2.909 2.915 2.921 2.925 3.073 3.093 3.115 3.115 + 16 B2g 17 A2u 28 A1g 14 A2g 15 A2g 29 A1g 42 Eu 42 Eu + 3.116 3.147 3.149 3.149 3.151 3.222 3.243 3.261 + 25 B1g 16 B2u 43 Eu 43 Eu 17 B2g 30 A1g 18 A2u 24 Eg + 3.261 3.273 3.324 3.324 3.505 3.505 3.509 3.509 + 24 Eg 26 B1g 44 Eu 44 Eu 45 Eu 45 Eu 25 Eg 25 Eg + 3.518 3.540 3.584 3.660 3.662 3.689 3.689 3.728 + 9 B1u 31 A1g 27 B1g 8 A1u 18 B2g 46 Eu 46 Eu 26 Eg + 3.728 3.771 3.771 3.808 3.813 3.816 3.816 3.828 + 26 Eg 47 Eu 47 Eu 28 B1g 17 B2u 27 Eg 27 Eg 16 A2g + 3.921 3.945 3.999 3.999 4.011 4.035 4.047 4.047 + 10 B1u 19 A2u 48 Eu 48 Eu 19 B2g 32 A1g 49 Eu 49 Eu + 4.074 4.107 4.107 4.180 4.192 4.257 4.284 4.284 + 29 B1g 50 Eu 50 Eu 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg + 4.304 4.304 4.366 4.405 4.423 4.456 4.456 4.502 + 29 Eg 29 Eg 33 A1g 9 A1u 31 B1g 51 Eu 51 Eu 20 A2u + 4.520 4.568 4.640 4.640 4.680 4.704 4.736 4.740 + 10 A1u 34 A1g 30 Eg 30 Eg 19 B2u 35 A1g 18 A2g 52 Eu + 4.740 4.895 4.905 4.905 5.020 5.101 5.101 5.102 + 52 Eu 20 B2g 53 Eu 53 Eu 20 B2u 54 Eu 54 Eu 32 B1g + 5.206 5.267 5.364 5.364 5.481 5.568 5.674 5.690 + 19 A2g 33 B1g 55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u + 5.771 5.788 5.904 5.941 5.970 6.080 6.080 6.105 + 21 A2u 37 A1g 21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu + 6.105 6.146 6.146 6.208 6.277 6.325 6.377 6.403 + 56 Eu 32 Eg 32 Eg 22 B2g 23 A2u 11 A1u 38 A1g 57 Eu + 6.403 6.428 6.436 6.436 6.437 6.460 6.460 6.512 + 57 Eu 21 B2u 33 Eg 33 Eg 24 A2u 58 Eu 58 Eu 23 B2g + 6.559 6.559 6.569 6.588 6.679 6.679 6.686 6.687 + 34 Eg 34 Eg 35 B1g 13 B1u 59 Eu 59 Eu 21 A2g 24 B2g + 6.698 6.720 6.736 6.736 6.739 6.779 6.779 6.791 + 22 B2u 25 A2u 35 Eg 35 Eg 39 A1g 60 Eu 60 Eu 36 Eg + 6.791 6.836 6.887 6.942 6.942 6.942 6.995 6.995 + 36 Eg 23 B2u 36 B1g 61 Eu 61 Eu 14 B1u 37 Eg 37 Eg + 7.006 7.039 7.059 7.075 7.075 7.087 7.159 7.211 + 40 A1g 22 A2g 25 B2g 62 Eu 62 Eu 41 A1g 12 A1u 63 Eu + 7.211 7.273 7.319 7.324 7.324 7.349 7.402 7.402 + 63 Eu 26 A2u 23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu + 7.516 7.571 7.571 7.572 7.581 7.583 7.714 7.714 + 38 B1g 39 Eg 39 Eg 24 B2u 42 A1g 27 A2u 40 Eg 40 Eg + 7.820 7.820 7.822 7.910 7.910 7.924 7.980 7.996 + 65 Eu 65 Eu 25 B2u 66 Eu 66 Eu 13 A1u 24 A2g 39 B1g + 8.055 8.056 8.150 8.162 8.162 8.258 8.277 8.311 + 43 A1g 26 B2g 26 B2u 67 Eu 67 Eu 14 A1u 15 B1u 68 Eu + 8.311 8.351 8.373 8.373 8.556 8.558 8.604 8.635 + 68 Eu 40 B1g 41 Eg 41 Eg 28 A2u 27 B2g 44 A1g 25 A2g + 8.665 8.665 8.777 8.784 8.784 8.839 8.936 8.936 + 42 Eg 42 Eg 27 B2u 69 Eu 69 Eu 41 B1g 43 Eg 43 Eg + 8.941 8.985 9.024 9.046 9.047 9.047 9.186 9.186 + 28 B2u 42 B1g 45 A1g 26 A2g 70 Eu 70 Eu 71 Eu 71 Eu + 9.258 9.281 9.452 9.500 9.506 9.516 9.516 9.526 + 16 B1u 43 B1g 46 A1g 28 B2g 27 A2g 44 Eg 44 Eg 15 A1u + 9.559 9.559 9.662 9.665 9.665 9.760 9.820 9.820 + 72 Eu 72 Eu 29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg + 10.010 10.033 10.133 10.166 10.182 10.229 10.252 10.252 + 47 A1g 44 B1g 29 B2u 45 B1g 30 A2u 29 B2g 74 Eu 74 Eu + 10.306 10.513 10.513 10.649 10.649 10.807 10.807 10.821 + 28 A2g 75 Eu 75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g + 10.898 11.049 11.252 11.336 11.336 11.576 11.708 11.812 + 29 A2g 30 B2g 46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu + 11.812 12.659 12.856 13.449 13.449 14.315 26.104 26.275 + 78 Eu 30 A2g 49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g + 26.299 26.299 + 80 Eu 80 Eu -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- - 1 C -0.628544 0.538170 - 2 C -0.628544 0.538170 - 3 C -0.628544 0.538170 - 4 C -0.628544 0.538170 - 5 H 0.628544 -0.038170 - 6 H 0.628544 -0.038170 - 7 H 0.628544 -0.038170 - 8 H 0.628544 -0.038170 + 1 C -0.643794 0.537460 + 2 C -0.643794 0.537460 + 3 C -0.643794 0.537460 + 4 C -0.643794 0.537460 + 5 H 0.643794 -0.037460 + 6 H 0.643794 -0.037460 + 7 H 0.643794 -0.037460 + 8 H 0.643794 -0.037460 -------------------------------------------------------- Sum of atomic charges = 0.000000 Sum of spin charges = 2.000000 @@ -680,30 +625,30 @@ $end Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) - -0.0000 + 0.0000 Dipole Moment (Debye) - X 0.0000 Y -0.0000 Z 0.0000 + X -0.0000 Y 0.0000 Z 0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) - XX -20.6967 XY 0.0000 YY -22.7377 - XZ -0.0000 YZ -0.0000 ZZ -27.9066 + XX -21.7051 XY 0.0000 YY -21.7051 + XZ -0.0000 YZ 0.0000 ZZ -27.6980 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 + 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 -133.4632 XXXY 0.0000 XXYY -32.1813 - XYYY 0.0000 YYYY -116.3453 XXXZ -0.0000 - XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 - XXZZ -32.9789 XYZZ 0.0000 YYZZ -30.4983 - XZZZ -0.0000 YZZZ 0.0000 ZZZZ -36.8771 + XXXX -108.3780 XXXY 0.0000 XXYY -45.3941 + XYYY 0.0000 YYYY -108.3780 XXXZ -0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -30.8469 XYZZ -0.0000 YYZZ -30.8469 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -35.7686 ----------------------------------------------------------------- Archival summary: -1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\MonFeb815:06:232021MonFeb815:06:232021\0\\#,HF,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\\HF=-153.67786\\@ +1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\FriMar1914:46:572021FriMar1914:46:572021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\HF=-153.715212\\@ - Total job time: 13080.20s(wall), 13066.95s(cpu) - Mon Feb 8 15:06:23 2021 + Total job time: 9028.75s(wall), 8984.01s(cpu) + Fri Mar 19 14:46:57 2021 ************************************************************* * * diff --git a/D4h/spin-flip/SF-CIS/AVTZ/CBD_sf_cis_avtz.log b/D4h/spin-flip/SF-CIS/AVTZ/CBD_sf_cis_avtz.log new file mode 100644 index 0000000..08c7771 --- /dev/null +++ b/D4h/spin-flip/SF-CIS/AVTZ/CBD_sf_cis_avtz.log @@ -0,0 +1,541 @@ + +Running Job 1 of 1 AVTZ/CBD_sf_cis_avtz.inp +qchem AVTZ/CBD_sf_cis_avtz.inp_9543.0 /mnt/beegfs/tmpdir/qchem9543/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_cis_avtz.inp_9543.0 /mnt/beegfs/tmpdir/qchem9543/ + 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 Fri Mar 19 12:03:52 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem9543// + 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-CIS +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end + +$rem +JOBTYPE = sp +METHOD = HF +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 = 10 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.0177020000 -0.0000000000 0.0000000000 + 2 C 0.0000000000 1.0177020000 -0.0000000000 + 3 C -0.0000000000 -1.0177020000 0.0000000000 + 4 C -1.0177020000 0.0000000000 -0.0000000000 + 5 H 2.0924290000 -0.0000000000 0.0000000000 + 6 H 0.0000000000 2.0924290000 -0.0000000000 + 7 H -2.0924290000 0.0000000000 -0.0000000000 + 8 H -0.0000000000 -2.0924290000 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D4h NOp = 16 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 99.44981958 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) 1.439248 + C ( 3) 1.439248 2.035404 + C ( 4) 2.035404 1.439248 1.439248 + H ( 5) 1.074727 2.326795 2.326795 3.110131 + H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141 + H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141 + H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858 + H ( 7) + H ( 8) 2.959141 + + A cutoff of 1.0D-12 yielded 4260 shell pairs + There are 38516 function pairs ( 51904 Cartesian) + Smallest overlap matrix eigenvalue = 3.12E-06 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000023 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -155.1839420079 1.29e-02 + 2 -153.6595138658 8.93e-04 + 3 -153.7023335400 2.39e-04 + 4 -153.7060405837 7.83e-05 + 5 -153.7063173238 2.06e-05 + 6 -153.7063580389 9.30e-06 + 7 -153.7063697457 3.28e-06 + 8 -153.7063713410 6.24e-07 + 9 -153.7063714516 1.23e-07 + 10 -153.7063714154 2.30e-08 + 11 -153.7063714439 5.66e-09 + 12 -153.7063714496 1.74e-09 + 13 -153.7063714240 1.73e-09 + 14 -153.7063714433 1.45e-09 + 15 -153.7063714734 8.93e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 76.89s wall 77.00s + = 2.018787153 + SCF energy in the final basis set = -153.7063714734 + Total energy in the final basis set = -153.7063714734 + + Spin-flip UCIS calculation will be performed + CIS energy converged when residual is below 10e- 6 + NRoots was altered as: 10 --> 12 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 12 0.008310 0.001728 + 2 0 12 0.003517 0.000643 + 3 0 12 0.001219 0.000153 + 4 0 12 0.000987 0.000340 + 5 1 11 0.000387 0.000141 + 6 4 8 0.000197 0.000076 + 7 4 8 0.000168 0.000073 + 8 7 5 0.000088 0.000039 + 9 9 3 0.000031 0.000012 + 10 10 2 0.000010 0.000003 + 11 12 0 0.000006 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-CIS Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -0.1037 + Total energy for state 1: -153.71018192 au + : 0.1138 + S( 1) --> V( 3) amplitude = 0.5521 alpha + S( 1) --> V( 15) amplitude = 0.3873 alpha + S( 2) --> V( 4) amplitude = 0.5521 alpha + S( 2) --> V( 16) amplitude = -0.3873 alpha + + Excited state 2: excitation energy (eV) = 0.2018 + Total energy for state 2: -153.69895678 au + : 2.0530 + S( 1) --> V( 3) amplitude = 0.5685 alpha + S( 1) --> V( 15) amplitude = 0.3924 alpha + S( 2) --> V( 4) amplitude = -0.5685 alpha + S( 2) --> V( 16) amplitude = 0.3924 alpha + + Excited state 3: excitation energy (eV) = 2.4721 + Total energy for state 3: -153.61552425 au + : 0.0500 + S( 1) --> V( 4) amplitude = 0.6053 alpha + S( 1) --> V( 16) amplitude = -0.3495 alpha + S( 2) --> V( 3) amplitude = -0.6053 alpha + S( 2) --> V( 15) amplitude = -0.3495 alpha + + Excited state 4: excitation energy (eV) = 2.9492 + Total energy for state 4: -153.59799191 au + : 0.0391 + S( 1) --> V( 4) amplitude = 0.6132 alpha + S( 1) --> V( 16) amplitude = -0.3414 alpha + S( 2) --> V( 3) amplitude = 0.6132 alpha + S( 2) --> V( 15) amplitude = 0.3414 alpha + + Excited state 5: excitation energy (eV) = 5.1227 + Total energy for state 5: -153.51811396 au + : 1.0263 + S( 2) --> S( 1) amplitude = 0.8886 alpha + S( 2) --> V( 14) amplitude = 0.3990 alpha + + Excited state 6: excitation energy (eV) = 5.1227 + Total energy for state 6: -153.51811396 au + : 1.0263 + S( 1) --> S( 1) amplitude = 0.8886 alpha + S( 1) --> V( 14) amplitude = 0.3990 alpha + + Excited state 7: excitation energy (eV) = 5.4527 + Total energy for state 7: -153.50598670 au + : 1.0322 + S( 1) --> S( 2) amplitude = -0.5996 alpha + S( 1) --> V( 7) amplitude = -0.2887 alpha + S( 1) --> V( 12) amplitude = 0.1610 alpha + S( 2) --> V( 1) amplitude = 0.5996 alpha + S( 2) --> V( 8) amplitude = 0.2887 alpha + S( 2) --> V( 13) amplitude = 0.1610 alpha + + Excited state 8: excitation energy (eV) = 5.5604 + Total energy for state 8: -153.50203064 au + : 1.0266 + S( 1) --> S( 2) amplitude = 0.6128 alpha + S( 1) --> V( 7) amplitude = 0.2594 alpha + S( 1) --> V( 12) amplitude = -0.1756 alpha + S( 2) --> V( 1) amplitude = 0.6128 alpha + S( 2) --> V( 8) amplitude = 0.2594 alpha + S( 2) --> V( 13) amplitude = 0.1756 alpha + + Excited state 9: excitation energy (eV) = 5.7153 + Total energy for state 9: -153.49633709 au + : 1.0239 + S( 1) --> V( 1) amplitude = 0.6138 alpha + S( 1) --> V( 8) amplitude = 0.3038 alpha + S( 2) --> S( 2) amplitude = -0.6138 alpha + S( 2) --> V( 7) amplitude = -0.3038 alpha + + Excited state 10: excitation energy (eV) = 5.8149 + Total energy for state 10: -153.49267831 au + : 1.0210 + S( 1) --> V( 1) amplitude = 0.6282 alpha + S( 1) --> V( 8) amplitude = 0.2733 alpha + S( 2) --> S( 2) amplitude = 0.6282 alpha + S( 2) --> V( 7) amplitude = 0.2733 alpha + + Excited state 11: excitation energy (eV) = 6.2741 + Total energy for state 11: -153.47580198 au + : 1.0285 + S( 2) --> V( 2) amplitude = 0.5419 alpha + S( 2) --> V( 9) amplitude = 0.6846 alpha + S( 2) --> V( 10) amplitude = -0.2954 alpha + S( 2) --> V( 20) amplitude = -0.2368 alpha + S( 2) --> V( 32) amplitude = -0.1705 alpha + + Excited state 12: excitation energy (eV) = 6.2741 + Total energy for state 12: -153.47580198 au + : 1.0285 + S( 1) --> V( 2) amplitude = 0.5419 alpha + S( 1) --> V( 9) amplitude = -0.6846 alpha + S( 1) --> V( 10) amplitude = -0.2954 alpha + S( 1) --> V( 20) amplitude = 0.2368 alpha + S( 1) --> V( 32) amplitude = 0.1705 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 540.27s + System time 0.00s + Wall time 562.75s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-11.250 -11.249 -11.249 -11.248 -1.192 -0.897 -0.897 -0.717 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 2 B1g + -0.707 -0.566 -0.553 -0.517 -0.517 -0.290 -0.290 + 3 A1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + 0.031 0.036 0.036 0.048 0.095 0.101 0.111 0.111 + 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 5 Eu 5 Eu + 0.115 0.115 0.117 0.121 0.131 0.140 0.140 0.141 + 2 Eg 2 Eg 5 A1g 1 B2u 4 B1g 6 Eu 6 Eu 6 A1g + 0.164 0.184 0.214 0.214 0.263 0.269 0.269 0.273 + 1 A2g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g + 0.280 0.300 0.308 0.332 0.332 0.337 0.337 0.339 + 3 A2u 3 B2g 6 B1g 3 Eg 3 Eg 9 Eu 9 Eu 8 A1g + 0.348 0.374 0.393 0.393 0.393 0.403 0.420 0.420 + 1 B1u 2 A2g 4 Eg 4 Eg 9 A1g 3 B2u 10 Eu 10 Eu + 0.456 0.475 0.475 0.477 0.477 0.483 0.491 0.495 + 10 A1g 11 Eu 11 Eu 12 Eu 12 Eu 4 B2g 4 B2u 7 B1g + 0.510 0.516 0.516 0.545 0.551 0.557 0.571 0.587 + 4 A2u 13 Eu 13 Eu 3 A2g 1 A1u 5 A2u 8 B1g 5 Eg + 0.587 0.598 0.656 0.690 0.690 0.701 0.723 0.725 + 5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g 5 B2g 10 B1g + 0.745 0.745 0.762 0.762 0.804 0.854 0.882 0.882 + 15 Eu 15 Eu 6 Eg 6 Eg 12 A1g 5 B2u 16 Eu 16 Eu + 0.893 0.896 0.933 0.933 0.941 0.949 0.949 0.958 + 6 A2u 2 B1u 7 Eg 7 Eg 13 A1g 17 Eu 17 Eu 5 A2g + 0.962 0.999 1.010 1.031 1.031 1.034 1.053 1.053 + 11 B1g 14 A1g 6 B2g 8 Eg 8 Eg 7 A2u 18 Eu 18 Eu + 1.056 1.112 1.112 1.119 1.123 1.136 1.142 1.183 + 12 B1g 19 Eu 19 Eu 3 B1u 7 B2g 15 A1g 6 B2u 20 Eu + 1.183 1.188 1.192 1.230 1.230 1.258 1.258 1.272 + 20 Eu 13 B1g 2 A1u 9 Eg 9 Eg 10 Eg 10 Eg 21 Eu + 1.272 1.308 1.321 1.350 1.385 1.416 1.439 1.448 + 21 Eu 14 B1g 6 A2g 8 A2u 15 B1g 16 A1g 17 A1g 22 Eu + 1.448 1.449 1.522 1.522 1.523 1.541 1.588 1.620 + 22 Eu 7 B2u 23 Eu 23 Eu 3 A1u 8 B2g 9 A2u 11 Eg + 1.620 1.671 1.702 1.727 1.727 1.729 1.786 1.810 + 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g 8 B2u 25 Eu + 1.810 1.842 1.848 1.848 1.857 1.896 1.947 1.976 + 25 Eu 9 B2g 12 Eg 12 Eg 8 A2g 10 A2u 16 B1g 13 Eg + 1.976 1.984 1.985 1.985 2.059 2.059 2.073 2.091 + 13 Eg 17 B1g 26 Eu 26 Eu 27 Eu 27 Eu 9 B2u 19 A1g + 2.108 2.199 2.199 2.215 2.273 2.273 2.352 2.380 + 18 B1g 14 Eg 14 Eg 10 B2g 28 Eu 28 Eu 10 B2u 9 A2g + 2.400 2.409 2.409 2.607 2.619 2.620 2.762 2.870 + 4 A1u 29 Eu 29 Eu 19 B1g 10 A2g 20 A1g 11 A2u 30 Eu + 2.870 2.902 2.968 3.131 3.133 3.138 3.138 3.201 + 30 Eu 20 B1g 21 A1g 12 A2u 22 A1g 15 Eg 15 Eg 11 B2g + 3.218 3.241 3.243 3.284 3.284 3.381 3.397 3.397 + 13 A2u 5 B1u 11 B2u 31 Eu 31 Eu 12 B2g 32 Eu 32 Eu + 3.474 3.474 3.524 3.546 3.563 3.577 3.591 3.591 + 16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 21 B1g 17 Eg 17 Eg + 3.598 3.621 3.621 3.723 3.753 3.753 3.815 3.815 + 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg 34 Eu 34 Eu + 3.836 3.869 3.915 3.927 3.935 3.935 3.935 3.960 + 24 A1g 22 B1g 25 A1g 12 B2u 5 A1u 19 Eg 19 Eg 35 Eu + 3.960 4.030 4.030 4.058 4.107 4.142 4.191 4.192 + 35 Eu 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g 12 A2g 20 Eg + 4.192 4.257 4.257 4.293 4.293 4.311 4.368 4.377 + 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u 6 A1u 13 B2u + 4.472 4.560 4.560 4.599 4.599 4.612 4.674 4.687 + 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g 14 B2u 13 A2g + 4.765 4.765 4.814 4.845 4.970 4.970 4.982 5.047 + 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg 15 B2g 15 B2u + 5.072 5.079 5.130 5.130 5.139 5.389 5.397 5.460 + 26 B1g 16 A2u 41 Eu 41 Eu 7 A1u 28 A1g 27 B1g 14 A2g + 5.525 5.525 5.687 5.687 5.799 5.918 5.925 5.925 + 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g 43 Eu 43 Eu + 6.015 6.223 6.293 6.293 6.445 6.921 6.921 7.157 + 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu 45 Eu 16 A2g + 7.718 14.913 15.774 17.200 17.200 + 29 B1g 30 A1g 30 B1g 46 Eu 46 Eu + + Beta MOs, Unrestricted + -- Occupied -- +-11.239 -11.238 -11.238 -11.237 -1.145 -0.844 -0.844 -0.695 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.690 -0.536 -0.507 -0.507 -0.385 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + 0.031 0.037 0.037 0.048 0.072 0.072 0.100 0.102 + 4 A1g 4 Eu 4 Eu 3 B1g 1 Eg 1 Eg 2 A2u 2 B2g + 0.112 0.112 0.118 0.132 0.133 0.141 0.141 0.143 + 5 Eu 5 Eu 5 A1g 4 B1g 1 B2u 6 Eu 6 Eu 6 A1g + 0.145 0.145 0.165 0.217 0.217 0.268 0.276 0.276 + 2 Eg 2 Eg 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu + 0.277 0.286 0.290 0.301 0.312 0.339 0.339 0.341 + 5 B1g 3 A2u 2 B2u 3 B2g 6 B1g 9 Eu 9 Eu 3 Eg + 0.341 0.345 0.367 0.375 0.397 0.412 0.412 0.423 + 3 Eg 8 A1g 1 B1u 2 A2g 9 A1g 4 Eg 4 Eg 10 Eu + 0.423 0.444 0.457 0.482 0.482 0.485 0.495 0.495 + 10 Eu 3 B2u 10 A1g 11 Eu 11 Eu 4 B2g 12 Eu 12 Eu + 0.509 0.514 0.523 0.523 0.524 0.551 0.553 0.577 + 7 B1g 4 B2u 13 Eu 13 Eu 4 A2u 3 A2g 1 A1u 8 B1g + 0.581 0.604 0.604 0.607 0.660 0.692 0.692 0.702 + 5 A2u 5 Eg 5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g + 0.726 0.734 0.751 0.751 0.786 0.786 0.814 0.884 + 5 B2g 10 B1g 15 Eu 15 Eu 6 Eg 6 Eg 12 A1g 5 B2u + 0.889 0.889 0.907 0.940 0.940 0.941 0.950 0.951 + 16 Eu 16 Eu 6 A2u 7 Eg 7 Eg 2 B1u 13 A1g 17 Eu + 0.951 0.962 0.984 1.003 1.020 1.046 1.046 1.055 + 17 Eu 5 A2g 11 B1g 14 A1g 6 B2g 8 Eg 8 Eg 7 A2u + 1.064 1.066 1.066 1.123 1.123 1.127 1.127 1.143 + 12 B1g 18 Eu 18 Eu 19 Eu 19 Eu 3 B1u 7 B2g 15 A1g + 1.156 1.187 1.187 1.189 1.198 1.255 1.255 1.271 + 6 B2u 20 Eu 20 Eu 13 B1g 2 A1u 9 Eg 9 Eg 10 Eg + 1.271 1.274 1.274 1.319 1.323 1.365 1.388 1.422 + 10 Eg 21 Eu 21 Eu 14 B1g 6 A2g 8 A2u 15 B1g 16 A1g + 1.448 1.455 1.455 1.463 1.529 1.529 1.533 1.548 + 17 A1g 22 Eu 22 Eu 7 B2u 23 Eu 23 Eu 3 A1u 8 B2g + 1.602 1.653 1.653 1.673 1.721 1.738 1.738 1.739 + 9 A2u 11 Eg 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g + 1.806 1.819 1.819 1.846 1.860 1.860 1.865 1.920 + 8 B2u 25 Eu 25 Eu 9 B2g 12 Eg 12 Eg 8 A2g 10 A2u + 1.958 1.988 1.988 1.995 1.996 1.996 2.072 2.072 + 16 B1g 26 Eu 26 Eu 17 B1g 13 Eg 13 Eg 27 Eu 27 Eu + 2.081 2.099 2.117 2.212 2.212 2.225 2.278 2.278 + 9 B2u 19 A1g 18 B1g 14 Eg 14 Eg 10 B2g 28 Eu 28 Eu + 2.368 2.381 2.415 2.415 2.427 2.614 2.621 2.640 + 10 B2u 9 A2g 29 Eu 29 Eu 4 A1u 19 B1g 10 A2g 20 A1g + 2.793 2.883 2.883 2.910 2.975 3.146 3.151 3.172 + 11 A2u 30 Eu 30 Eu 20 B1g 21 A1g 22 A1g 12 A2u 15 Eg + 3.172 3.217 3.236 3.266 3.274 3.289 3.289 3.390 + 15 Eg 11 B2g 13 A2u 5 B1u 11 B2u 31 Eu 31 Eu 12 B2g + 3.413 3.413 3.494 3.494 3.530 3.549 3.583 3.585 + 32 Eu 32 Eu 16 Eg 16 Eg 23 A1g 13 B2g 21 B1g 14 A2u + 3.611 3.611 3.614 3.639 3.639 3.732 3.767 3.767 + 17 Eg 17 Eg 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg + 3.825 3.825 3.846 3.886 3.925 3.941 3.949 3.953 + 34 Eu 34 Eu 24 A1g 22 B1g 25 A1g 5 A1u 12 B2u 19 Eg + 3.953 3.974 3.974 4.038 4.038 4.063 4.117 4.145 + 19 Eg 35 Eu 35 Eu 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g + 4.208 4.211 4.211 4.259 4.259 4.296 4.296 4.320 + 12 A2g 20 Eg 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u + 4.390 4.394 4.484 4.563 4.563 4.608 4.608 4.618 + 6 A1u 13 B2u 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g + 4.689 4.695 4.779 4.779 4.820 4.847 4.972 4.972 + 13 A2g 14 B2u 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg + 4.982 5.048 5.075 5.089 5.130 5.130 5.153 5.393 + 15 B2g 15 B2u 26 B1g 16 A2u 41 Eu 41 Eu 7 A1u 28 A1g + 5.407 5.459 5.534 5.534 5.691 5.691 5.801 5.922 + 27 B1g 14 A2g 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g + 5.927 5.927 6.017 6.233 6.298 6.298 6.448 6.923 + 43 Eu 43 Eu 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu + 6.923 7.160 7.721 14.921 15.783 17.208 17.208 + 45 Eu 16 A2g 29 B1g 30 A1g 30 B1g 46 Eu 46 Eu + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.566987 0.558906 + 2 C -0.566987 0.558906 + 3 C -0.566987 0.558906 + 4 C -0.566987 0.558906 + 5 H 0.566987 -0.058906 + 6 H 0.566987 -0.058906 + 7 H 0.566987 -0.058906 + 8 H 0.566987 -0.058906 + -------------------------------------------------------- + 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 -21.7042 XY -0.0000 YY -21.7042 + XZ 0.0000 YZ 0.0000 ZZ -27.7380 + 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 -108.4122 XXXY 0.0000 XXYY -45.3815 + XYYY 0.0000 YYYY -108.4122 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -30.9184 XYZZ -0.0000 YYZZ -30.9184 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -35.9482 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\FriMar1912:14:362021FriMar1912:14:362021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\HF=-153.706371\\@ + + Total job time: 643.14s(wall), 618.03s(cpu) + Fri Mar 19 12:14:36 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/SF-CIS/q_chem b/D4h/spin-flip/SF-CIS/q_chem index f560a96..63a06e1 100755 --- a/D4h/spin-flip/SF-CIS/q_chem +++ b/D4h/spin-flip/SF-CIS/q_chem @@ -1,8 +1,9 @@ #!/bin/bash #SBATCH --job-name=SF-CIS #SBATCH --nodes=1 -#SBATCH -n 4 +#SBATCH -n 8 #SBATCH -p q-chem +#SBATCH --mem=20000 #g09 cbutadiene_opt.com diff --git a/D4h/spin-flip/SF-TDDFT/B3LYP/6-31+G_d/CBD_sf_td_B3LYP_6_31G_d.inp b/D4h/spin-flip/SF-TDDFT/B3LYP/6-31+G_d/CBD_sf_td_B3LYP_6_31G_d.inp new file mode 100644 index 0000000..03d6dd7 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/B3LYP/6-31+G_d/CBD_sf_td_B3LYP_6_31G_d.inp @@ -0,0 +1,31 @@ +$comment +SF-B3LYP +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end +$rem +JOBTYPE = sp +METHOD = B3LYP +BASIS = 6-31+G* +PURECART = 1111 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/D4h/spin-flip/SF-TDDFT/B3LYP/6-31+G_d/CBD_sf_td_B3LYP_6_31G_d.log b/D4h/spin-flip/SF-TDDFT/B3LYP/6-31+G_d/CBD_sf_td_B3LYP_6_31G_d.log new file mode 100644 index 0000000..4a4a1c8 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/B3LYP/6-31+G_d/CBD_sf_td_B3LYP_6_31G_d.log @@ -0,0 +1,402 @@ + +Running Job 1 of 1 CBD_sf_td_B3LYP_6_31G_d.inp +qchem CBD_sf_td_B3LYP_6_31G_d.inp_12337.0 /mnt/beegfs/tmpdir/qchem12337/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B3LYP_6_31G_d.inp_12337.0 /mnt/beegfs/tmpdir/qchem12337/ + 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 Fri Mar 19 15:04:29 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem12337// + 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-B3LYP +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end +$rem +JOBTYPE = sp +METHOD = B3LYP +BASIS = 6-31+G* +PURECART = 1111 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.0177020000 -0.0000000000 0.0000000000 + 2 C 0.0000000000 1.0177020000 -0.0000000000 + 3 C -0.0000000000 -1.0177020000 0.0000000000 + 4 C -1.0177020000 0.0000000000 -0.0000000000 + 5 H 2.0924290000 -0.0000000000 0.0000000000 + 6 H 0.0000000000 2.0924290000 -0.0000000000 + 7 H -2.0924290000 0.0000000000 -0.0000000000 + 8 H -0.0000000000 -2.0924290000 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D4h NOp = 16 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 99.44981958 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) 1.439248 + C ( 3) 1.439248 2.035404 + C ( 4) 2.035404 1.439248 1.439248 + H ( 5) 1.074727 2.326795 2.326795 3.110131 + H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141 + H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141 + H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858 + H ( 7) + H ( 8) 2.959141 + + A cutoff of 1.0D-12 yielded 406 shell pairs + There are 3352 function pairs ( 3702 Cartesian) + Smallest overlap matrix eigenvalue = 2.37E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000023 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: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + Using SG-1 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 -155.5068904219 4.00e-02 + 2 -154.6173398576 3.82e-03 + 3 -154.6030538404 4.39e-03 + 4 -154.6734307892 1.89e-04 + 5 -154.6735440649 4.24e-05 + 6 -154.6735523621 7.53e-06 + 7 -154.6735528731 1.13e-06 + 8 -154.6735528839 1.38e-07 + 9 -154.6735528839 1.69e-08 + 10 -154.6735528838 1.57e-09 + 11 -154.6735528838 1.34e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 3.79s wall 4.00s + = 2.004678197 + SCF energy in the final basis set = -154.6735528838 + Total energy in the final basis set = -154.6735528838 + + Spin-flip DFT calculation will be performed + CIS energy converged when residual is below 10e- 6 + NRoots was altered as: 8 --> 10 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 10 0.003738 0.000771 + 2 0 10 0.000301 0.000042 + 3 2 8 0.000043 0.000013 + 4 6 4 0.000007 0.000002 + 5 10 0 0.000003 0.000000 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = 1.0028 + Total energy for state 1: -154.63669988 au + : 2.0056 + S( 1) --> S( 1) amplitude = 0.7051 alpha + S( 2) --> S( 2) amplitude = 0.7051 alpha + + Excited state 2: excitation energy (eV) = 1.0185 + Total energy for state 2: -154.63612319 au + : 0.0139 + S( 1) --> S( 1) amplitude = 0.7039 alpha + S( 2) --> S( 2) amplitude = -0.7039 alpha + + Excited state 3: excitation energy (eV) = 1.5059 + Total energy for state 3: -154.61821332 au + : 0.0110 + S( 1) --> S( 2) amplitude = 0.7064 alpha + S( 2) --> S( 1) amplitude = 0.7064 alpha + + Excited state 4: excitation energy (eV) = 1.5604 + Total energy for state 4: -154.61620926 au + : 0.0110 + S( 1) --> S( 2) amplitude = -0.7064 alpha + S( 2) --> S( 1) amplitude = 0.7064 alpha + + Excited state 5: excitation energy (eV) = 4.7596 + Total energy for state 5: -154.49864094 au + : 1.0054 + S( 1) --> V( 1) amplitude = 0.9957 alpha + + Excited state 6: excitation energy (eV) = 4.7596 + Total energy for state 6: -154.49864094 au + : 1.0054 + S( 2) --> V( 1) amplitude = 0.9957 alpha + + Excited state 7: excitation energy (eV) = 4.9102 + Total energy for state 7: -154.49310768 au + : 1.0060 + S( 1) --> V( 2) amplitude = -0.7051 alpha + S( 2) --> V( 3) amplitude = 0.7051 alpha + + Excited state 8: excitation energy (eV) = 4.9280 + Total energy for state 8: -154.49245059 au + : 1.0054 + S( 1) --> V( 2) amplitude = 0.7053 alpha + S( 2) --> V( 3) amplitude = 0.7053 alpha + + Excited state 9: excitation energy (eV) = 4.9853 + Total energy for state 9: -154.49034651 au + : 1.0049 + S( 1) --> V( 3) amplitude = 0.7052 alpha + S( 2) --> V( 2) amplitude = -0.7052 alpha + + Excited state 10: excitation energy (eV) = 5.0021 + Total energy for state 10: -154.48972922 au + : 1.0047 + S( 1) --> V( 3) amplitude = 0.7054 alpha + S( 2) --> V( 2) amplitude = 0.7054 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 1.78s + System time 0.00s + Wall time 4.24s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.204 -10.204 -10.204 -10.204 -0.894 -0.655 -0.655 -0.529 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.526 -0.402 -0.396 -0.371 -0.371 -0.189 -0.189 + 2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + 0.020 0.026 0.026 0.040 0.048 0.061 0.077 0.081 + 4 A1g 4 Eu 4 Eu 1 B2u 3 B1g 2 A2u 2 B2g 5 A1g + 0.100 0.100 0.108 0.108 0.154 0.170 0.175 0.175 + 2 Eg 2 Eg 5 Eu 5 Eu 2 B2u 1 A2g 6 Eu 6 Eu + 0.204 0.209 0.221 0.221 0.268 0.299 0.299 0.330 + 4 B1g 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu 8 Eu 2 A2g + 0.589 0.592 0.673 0.682 0.687 0.687 0.706 0.706 + 6 B1g 3 B2g 3 A2u 7 A1g 3 Eg 3 Eg 9 Eu 9 Eu + 0.734 0.811 0.827 0.886 0.886 0.899 1.013 1.039 + 3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g 9 A1g 11 Eu + 1.039 1.205 1.229 1.229 1.284 1.308 1.511 1.511 + 11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u 4 Eg 4 Eg + 1.602 1.639 1.845 1.964 1.970 1.970 2.160 2.160 + 10 A1g 9 B1g 4 B2g 11 A1g 13 Eu 13 Eu 5 Eg 5 Eg + 2.289 2.396 2.402 2.402 2.640 2.640 2.660 2.918 + 1 A1u 4 B2u 14 Eu 14 Eu 15 Eu 15 Eu 10 B1g 4 A2g + 3.040 + 11 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.197 -10.197 -10.197 -10.196 -0.871 -0.631 -0.631 -0.521 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.512 -0.390 -0.363 -0.363 -0.326 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + -0.075 -0.075 0.021 0.026 0.026 0.048 0.066 0.076 + 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g + 0.086 0.088 0.108 0.108 0.110 0.110 0.169 0.179 + 5 A1g 1 B2u 5 Eu 5 Eu 2 Eg 2 Eg 1 A2g 6 Eu + 0.179 0.184 0.209 0.211 0.237 0.237 0.278 0.302 + 6 Eu 2 B2u 4 B1g 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu + 0.302 0.339 0.597 0.613 0.686 0.706 0.714 0.714 + 8 Eu 2 A2g 3 B2g 6 B1g 7 A1g 3 A2u 9 Eu 9 Eu + 0.724 0.724 0.771 0.823 0.832 0.894 0.894 0.906 + 3 Eg 3 Eg 3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g + 1.020 1.052 1.052 1.212 1.240 1.240 1.320 1.348 + 9 A1g 11 Eu 11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u + 1.549 1.549 1.607 1.659 1.852 1.997 1.997 2.010 + 4 Eg 4 Eg 10 A1g 9 B1g 4 B2g 13 Eu 13 Eu 11 A1g + 2.199 2.199 2.331 2.414 2.414 2.435 2.661 2.661 + 5 Eg 5 Eg 1 A1u 14 Eu 14 Eu 4 B2u 15 Eu 15 Eu + 2.699 2.926 3.048 + 10 B1g 4 A2g 11 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.185248 0.528846 + 2 C -0.185248 0.528846 + 3 C -0.185248 0.528846 + 4 C -0.185248 0.528846 + 5 H 0.185248 -0.028846 + 6 H 0.185248 -0.028846 + 7 H 0.185248 -0.028846 + 8 H 0.185248 -0.028846 + -------------------------------------------------------- + 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 -21.9948 XY 0.0000 YY -21.9948 + XZ 0.0000 YZ 0.0000 ZZ -27.4561 + 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 -114.3935 XXXY -0.0000 XXYY -46.1780 + XYYY 0.0000 YYYY -114.3935 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 + XXZZ -31.8000 XYZZ 0.0000 YYZZ -31.8000 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -37.5077 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\FriMar1915:04:402021FriMar1915:04:402021\0\\#,ProcedureUnspecified,6-31+G*,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@ + + Total job time: 10.42s(wall), 5.68s(cpu) + Fri Mar 19 15:04:40 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/SF-TDDFT/B3LYP/6-31+G_d/q_chem b/D4h/spin-flip/SF-TDDFT/B3LYP/6-31+G_d/q_chem new file mode 100644 index 0000000..650d416 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/B3LYP/6-31+G_d/q_chem @@ -0,0 +1,7 @@ +#!/bin/bash +#SBATCH --job-name=SF-B3LYP +#SBATCH --nodes=1 +#SBATCH -n 8 +#SBATCH -p q-chem +#SBATCH --mem=20000 +qchem CBD_sf_td_B3LYP_6_31G_d.inp CBD_sf_td_B3LYP_6_31G_d.log diff --git a/D4h/spin-flip/SF-TDDFT/B3LYP/6-31+G_d/slurm-1157355.out b/D4h/spin-flip/SF-TDDFT/B3LYP/6-31+G_d/slurm-1157355.out new file mode 100644 index 0000000..1d4f0da --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/B3LYP/6-31+G_d/slurm-1157355.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/D4h/spin-flip/SF-TDDFT/B3LYP/6-31+G_d +input file: CBD_sf_td_B3LYP_6_31G_d.inp +output file: CBD_sf_td_B3LYP_6_31G_d.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: qchem12337 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem12337 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem12337 +workdir0: /mnt/beegfs/tmpdir/qchem12337 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem12337/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem12337.0 -- /mnt/beegfs/tmpdir/qchem12337.-1 +rm -rf /mnt/beegfs/tmpdir/qchem12337 diff --git a/D4h/spin-flip/SF-TDDFT/B3LYP/AVDZ/CBD_sf_td_B3LYP_avdz.inp b/D4h/spin-flip/SF-TDDFT/B3LYP/AVDZ/CBD_sf_td_B3LYP_avdz.inp new file mode 100644 index 0000000..619ff23 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/B3LYP/AVDZ/CBD_sf_td_B3LYP_avdz.inp @@ -0,0 +1,30 @@ +$comment +SF-B3LYP +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end +$rem +JOBTYPE = sp +METHOD = B3LYP +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 = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/D4h/spin-flip/SF-TDDFT/B3LYP/AVDZ/CBD_sf_td_B3LYP_avdz.log b/D4h/spin-flip/SF-TDDFT/B3LYP/AVDZ/CBD_sf_td_B3LYP_avdz.log new file mode 100644 index 0000000..6df5c64 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/B3LYP/AVDZ/CBD_sf_td_B3LYP_avdz.log @@ -0,0 +1,420 @@ + +Running Job 1 of 1 CBD_sf_td_B3LYP_avdz.inp +qchem CBD_sf_td_B3LYP_avdz.inp_11695.0 /mnt/beegfs/tmpdir/qchem11695/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B3LYP_avdz.inp_11695.0 /mnt/beegfs/tmpdir/qchem11695/ + 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 Fri Mar 19 14:54:24 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem11695// + 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-B3LYP +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end +$rem +JOBTYPE = sp +METHOD = B3LYP +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 = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.0177020000 -0.0000000000 0.0000000000 + 2 C 0.0000000000 1.0177020000 -0.0000000000 + 3 C -0.0000000000 -1.0177020000 0.0000000000 + 4 C -1.0177020000 0.0000000000 -0.0000000000 + 5 H 2.0924290000 -0.0000000000 0.0000000000 + 6 H 0.0000000000 2.0924290000 -0.0000000000 + 7 H -2.0924290000 0.0000000000 -0.0000000000 + 8 H -0.0000000000 -2.0924290000 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D4h NOp = 16 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 99.44981958 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) 1.439248 + C ( 3) 1.439248 2.035404 + C ( 4) 2.035404 1.439248 1.439248 + H ( 5) 1.074727 2.326795 2.326795 3.110131 + H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141 + H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141 + H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858 + H ( 7) + H ( 8) 2.959141 + + A cutoff of 1.0D-12 yielded 1596 shell pairs + There are 8396 function pairs ( 9496 Cartesian) + Smallest overlap matrix eigenvalue = 1.01E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000023 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: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + Using SG-1 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 -155.5276433422 2.59e-02 + 2 -154.6092379135 2.82e-03 + 3 -154.5783931830 3.41e-03 + 4 -154.6863497567 1.41e-04 + 5 -154.6865137652 3.05e-05 + 6 -154.6865242688 5.28e-06 + 7 -154.6865248906 1.12e-06 + 8 -154.6865249153 1.28e-07 + 9 -154.6865249143 1.91e-08 + 10 -154.6865249177 1.52e-09 + 11 -154.6865249181 1.24e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 9.09s wall 9.00s + = 2.004782226 + SCF energy in the final basis set = -154.6865249181 + Total energy in the final basis set = -154.6865249181 + + Spin-flip DFT calculation will be performed + CIS energy converged when residual is below 10e- 6 + NRoots was altered as: 8 --> 10 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 10 0.002724 0.000581 + 2 0 10 0.000198 0.000025 + 3 3 7 0.000024 0.000005 + 4 9 1 0.000005 0.000001 + 5 10 0 0.000003 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = 0.9796 + Total energy for state 1: -154.65052513 au + : 2.0059 + S( 1) --> S( 1) amplitude = -0.7052 alpha + S( 2) --> S( 2) amplitude = 0.7052 alpha + + Excited state 2: excitation energy (eV) = 0.9983 + Total energy for state 2: -154.64983891 au + : 0.0138 + S( 1) --> S( 1) amplitude = 0.7041 alpha + S( 2) --> S( 2) amplitude = 0.7041 alpha + + Excited state 3: excitation energy (eV) = 1.4751 + Total energy for state 3: -154.63231779 au + : 0.0110 + S( 1) --> S( 2) amplitude = 0.7063 alpha + S( 2) --> S( 1) amplitude = -0.7063 alpha + + Excited state 4: excitation energy (eV) = 1.5340 + Total energy for state 4: -154.63015136 au + : 0.0107 + S( 1) --> S( 2) amplitude = 0.7064 alpha + S( 2) --> S( 1) amplitude = 0.7064 alpha + + Excited state 5: excitation energy (eV) = 4.3354 + Total energy for state 5: -154.52720324 au + : 1.0052 + S( 1) --> V( 1) amplitude = 0.9957 alpha + + Excited state 6: excitation energy (eV) = 4.3354 + Total energy for state 6: -154.52720324 au + : 1.0052 + S( 2) --> V( 1) amplitude = 0.9957 alpha + + Excited state 7: excitation energy (eV) = 4.6778 + Total energy for state 7: -154.51461713 au + : 1.0057 + S( 1) --> V( 2) amplitude = 0.7016 alpha + S( 2) --> V( 3) amplitude = 0.7016 alpha + + Excited state 8: excitation energy (eV) = 4.6921 + Total energy for state 8: -154.51409367 au + : 1.0053 + S( 1) --> V( 2) amplitude = 0.7021 alpha + S( 2) --> V( 3) amplitude = -0.7021 alpha + + Excited state 9: excitation energy (eV) = 4.7369 + Total energy for state 9: -154.51244872 au + : 1.0050 + S( 1) --> V( 3) amplitude = 0.7024 alpha + S( 2) --> V( 2) amplitude = 0.7024 alpha + + Excited state 10: excitation energy (eV) = 4.7500 + Total energy for state 10: -154.51196474 au + : 1.0048 + S( 1) --> V( 3) amplitude = -0.7029 alpha + S( 2) --> V( 2) amplitude = 0.7029 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 10.64s + System time 0.00s + Wall time 12.61s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.207 -10.207 -10.207 -10.206 -0.895 -0.656 -0.656 -0.528 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.525 -0.403 -0.397 -0.370 -0.370 -0.191 -0.191 + 2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + -0.002 0.010 0.010 0.030 0.035 0.052 0.068 0.070 + 4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 2 A2u 5 A1g 2 B2g + 0.082 0.082 0.090 0.090 0.103 0.113 0.113 0.114 + 5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 Eu 6 Eu 6 A1g + 0.138 0.157 0.187 0.187 0.202 0.207 0.207 0.251 + 2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g + 0.276 0.278 0.289 0.301 0.301 0.314 0.346 0.346 + 3 A2u 6 B1g 2 A2g 9 Eu 9 Eu 3 B2g 3 Eg 3 Eg + 0.348 0.351 0.400 0.419 0.419 0.422 0.472 0.472 + 1 B1u 8 A1g 3 B2u 10 Eu 10 Eu 9 A1g 11 Eu 11 Eu + 0.478 0.481 0.481 0.499 0.502 0.528 0.528 0.554 + 3 A2g 4 Eg 4 Eg 10 A1g 7 B1g 12 Eu 12 Eu 4 A2u + 0.599 0.602 0.614 0.614 0.614 0.698 0.698 0.706 + 4 B2g 8 B1g 5 A2u 13 Eu 13 Eu 5 Eg 5 Eg 1 A1u + 0.712 0.722 0.838 0.838 0.844 0.847 0.847 0.857 + 9 B1g 4 B2u 14 Eu 14 Eu 10 B1g 6 Eg 6 Eg 4 A2g + 0.915 0.915 0.977 1.084 1.119 1.135 1.174 1.194 + 15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g 5 B2u 2 B1u + 1.240 1.280 1.280 1.329 1.387 1.392 1.392 1.475 + 6 A2u 16 Eu 16 Eu 13 A1g 6 B2g 17 Eu 17 Eu 14 A1g + 1.486 1.491 1.491 1.508 1.598 1.598 1.606 1.606 + 12 B1g 7 Eg 7 Eg 5 A2g 18 Eu 18 Eu 8 Eg 8 Eg + 1.663 1.759 1.779 1.779 1.872 1.934 1.970 2.002 + 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g 2 A1u 20 Eu + 2.002 2.019 2.039 2.039 2.079 2.325 2.411 2.426 + 20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g 7 B2u 21 Eu + 2.426 2.433 2.526 2.526 2.707 3.156 3.330 3.330 + 21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g 23 Eu 23 Eu + 4.091 + 16 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.200 -10.199 -10.199 -10.199 -0.873 -0.631 -0.631 -0.520 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.510 -0.392 -0.362 -0.362 -0.329 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + -0.079 -0.079 -0.002 0.010 0.010 0.030 0.057 0.070 + 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g + 0.070 0.083 0.084 0.084 0.099 0.099 0.105 0.114 + 5 A1g 1 B2u 5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 Eu + 0.114 0.116 0.156 0.162 0.192 0.192 0.203 0.216 + 6 Eu 6 A1g 1 A2g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu + 0.216 0.259 0.280 0.281 0.294 0.304 0.304 0.314 + 8 Eu 5 B1g 3 A2u 6 B1g 2 A2g 9 Eu 9 Eu 3 B2g + 0.351 0.351 0.358 0.366 0.413 0.425 0.426 0.426 + 3 Eg 3 Eg 8 A1g 1 B1u 3 B2u 9 A1g 10 Eu 10 Eu + 0.476 0.476 0.482 0.497 0.497 0.500 0.520 0.537 + 11 Eu 11 Eu 3 A2g 4 Eg 4 Eg 10 A1g 7 B1g 12 Eu + 0.537 0.564 0.600 0.606 0.618 0.618 0.642 0.713 + 12 Eu 4 A2u 4 B2g 8 B1g 13 Eu 13 Eu 5 A2u 1 A1u + 0.715 0.715 0.718 0.743 0.841 0.841 0.860 0.860 + 5 Eg 5 Eg 9 B1g 4 B2u 14 Eu 14 Eu 4 A2g 10 B1g + 0.871 0.871 0.920 0.920 0.986 1.089 1.121 1.148 + 6 Eg 6 Eg 15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g + 1.197 1.224 1.257 1.284 1.284 1.339 1.389 1.406 + 5 B2u 2 B1u 6 A2u 16 Eu 16 Eu 13 A1g 6 B2g 17 Eu + 1.406 1.488 1.493 1.513 1.513 1.519 1.622 1.622 + 17 Eu 12 B1g 14 A1g 7 Eg 7 Eg 5 A2g 18 Eu 18 Eu + 1.631 1.631 1.679 1.769 1.783 1.783 1.873 1.963 + 8 Eg 8 Eg 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g + 2.007 2.007 2.007 2.038 2.058 2.058 2.083 2.329 + 20 Eu 20 Eu 2 A1u 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g + 2.431 2.431 2.435 2.436 2.539 2.539 2.712 3.170 + 21 Eu 21 Eu 7 B2u 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g + 3.345 3.345 4.105 + 23 Eu 23 Eu 16 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C 0.481234 0.558404 + 2 C 0.481234 0.558404 + 3 C 0.481234 0.558404 + 4 C 0.481234 0.558404 + 5 H -0.481234 -0.058404 + 6 H -0.481234 -0.058404 + 7 H -0.481234 -0.058404 + 8 H -0.481234 -0.058404 + -------------------------------------------------------- + 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 -22.1270 XY 0.0000 YY -22.1270 + XZ -0.0000 YZ -0.0000 ZZ -27.1481 + 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 -113.7472 XXXY 0.0000 XXYY -46.7982 + XYYY 0.0000 YYYY -113.7472 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000 + XXZZ -30.9970 XYZZ 0.0000 YYZZ -30.9970 + XZZZ -0.0000 YZZZ -0.0000 ZZZZ -35.1422 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriMar1914:54:472021FriMar1914:54:472021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@ + + Total job time: 22.73s(wall), 19.91s(cpu) + Fri Mar 19 14:54:47 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/SF-TDDFT/B3LYP/AVDZ/q_chem b/D4h/spin-flip/SF-TDDFT/B3LYP/AVDZ/q_chem new file mode 100644 index 0000000..846dd26 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/B3LYP/AVDZ/q_chem @@ -0,0 +1,7 @@ +#!/bin/bash +#SBATCH --job-name=SF-B3LYP +#SBATCH --nodes=1 +#SBATCH -n 8 +#SBATCH -p q-chem +#SBATCH --mem=20000 +qchem CBD_sf_td_B3LYP_avdz.inp CBD_sf_td_B3LYP_avdz.log diff --git a/D4h/spin-flip/SF-TDDFT/B3LYP/AVDZ/slurm-1157349.out b/D4h/spin-flip/SF-TDDFT/B3LYP/AVDZ/slurm-1157349.out new file mode 100644 index 0000000..0293285 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/B3LYP/AVDZ/slurm-1157349.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/D4h/spin-flip/SF-TDDFT/B3LYP/AVDZ +input file: CBD_sf_td_B3LYP_avdz.inp +output file: CBD_sf_td_B3LYP_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: qchem11695 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem11695 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem11695 +workdir0: /mnt/beegfs/tmpdir/qchem11695 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem11695/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem11695.0 -- /mnt/beegfs/tmpdir/qchem11695.-1 +rm -rf /mnt/beegfs/tmpdir/qchem11695 diff --git a/D4h/spin-flip/SF-TDDFT/B3LYP/AVQZ/CBD_sf_td_B3LYP_avqz.inp b/D4h/spin-flip/SF-TDDFT/B3LYP/AVQZ/CBD_sf_td_B3LYP_avqz.inp new file mode 100644 index 0000000..c50c7b1 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/B3LYP/AVQZ/CBD_sf_td_B3LYP_avqz.inp @@ -0,0 +1,30 @@ +$comment +SF-B3LYP +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end +$rem +JOBTYPE = sp +METHOD = B3LYP +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 = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/D4h/spin-flip/SF-TDDFT/B3LYP/AVQZ/CBD_sf_td_B3LYP_avqz.log b/D4h/spin-flip/SF-TDDFT/B3LYP/AVQZ/CBD_sf_td_B3LYP_avqz.log new file mode 100644 index 0000000..d13ec76 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/B3LYP/AVQZ/CBD_sf_td_B3LYP_avqz.log @@ -0,0 +1,609 @@ + +Running Job 1 of 1 CBD_sf_td_B3LYP_avqz.inp +qchem CBD_sf_td_B3LYP_avqz.inp_11839.0 /mnt/beegfs/tmpdir/qchem11839/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B3LYP_avqz.inp_11839.0 /mnt/beegfs/tmpdir/qchem11839/ + 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 Fri Mar 19 14:54:25 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem11839// + 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-B3LYP +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end +$rem +JOBTYPE = sp +METHOD = B3LYP +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 = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.0177020000 -0.0000000000 0.0000000000 + 2 C 0.0000000000 1.0177020000 -0.0000000000 + 3 C -0.0000000000 -1.0177020000 0.0000000000 + 4 C -1.0177020000 0.0000000000 -0.0000000000 + 5 H 2.0924290000 -0.0000000000 0.0000000000 + 6 H 0.0000000000 2.0924290000 -0.0000000000 + 7 H -2.0924290000 0.0000000000 -0.0000000000 + 8 H -0.0000000000 -2.0924290000 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D4h NOp = 16 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 99.44981958 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) 1.439248 + C ( 3) 1.439248 2.035404 + C ( 4) 2.035404 1.439248 1.439248 + H ( 5) 1.074727 2.326795 2.326795 3.110131 + H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141 + H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141 + H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858 + H ( 7) + H ( 8) 2.959141 + + A cutoff of 1.0D-12 yielded 9128 shell pairs + There are 126416 function pairs ( 204748 Cartesian) + Smallest overlap matrix eigenvalue = 5.72E-07 + Linear dependence detected in AO basis + Tighter screening thresholds may be required for diffuse basis sets + Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues + Number of orthogonalized atomic orbitals = 503 + Maximum deviation from orthogonality = 3.302E-10 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000023 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: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + Using SG-1 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 -155.5466273263 6.66e-03 + 2 -154.6554100358 7.79e-04 + 3 -154.6199639963 9.35e-04 + 4 -154.7376270940 5.06e-05 + 5 -154.7379094107 1.10e-05 + 6 -154.7379247127 1.56e-06 + 7 -154.7379253905 4.06e-07 + 8 -154.7379254377 6.98e-08 + 9 -154.7379254376 8.56e-09 + 10 -154.7379254379 9.22e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 740.60s wall 742.00s + = 2.005261501 + SCF energy in the final basis set = -154.7379254379 + Total energy in the final basis set = -154.7379254379 + + Spin-flip DFT calculation will be performed + CIS energy converged when residual is below 10e- 6 + NRoots was altered as: 8 --> 10 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 10 0.001331 0.000288 + 2 0 10 0.000098 0.000012 + 3 4 6 0.000012 0.000002 + 4 10 0 0.000003 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = 0.9976 + Total energy for state 1: -154.70126427 au + : 2.0065 + S( 1) --> S( 1) amplitude = -0.7052 alpha + S( 2) --> S( 2) amplitude = 0.7052 alpha + + Excited state 2: excitation energy (eV) = 1.0180 + Total energy for state 2: -154.70051522 au + : 0.0144 + S( 1) --> S( 1) amplitude = 0.7041 alpha + S( 2) --> S( 2) amplitude = 0.7041 alpha + + Excited state 3: excitation energy (eV) = 1.4907 + Total energy for state 3: -154.68314444 au + : 0.0117 + S( 1) --> S( 2) amplitude = 0.7063 alpha + S( 2) --> S( 1) amplitude = -0.7063 alpha + + Excited state 4: excitation energy (eV) = 1.5513 + Total energy for state 4: -154.68091783 au + : 0.0113 + S( 1) --> S( 2) amplitude = 0.7064 alpha + S( 2) --> S( 1) amplitude = 0.7064 alpha + + Excited state 5: excitation energy (eV) = 4.3150 + Total energy for state 5: -154.57935335 au + : 1.0057 + S( 1) --> V( 1) amplitude = 0.9929 alpha + + Excited state 6: excitation energy (eV) = 4.3150 + Total energy for state 6: -154.57935335 au + : 1.0057 + S( 2) --> V( 1) amplitude = 0.9929 alpha + + Excited state 7: excitation energy (eV) = 4.6492 + Total energy for state 7: -154.56707010 au + : 1.0061 + S( 1) --> V( 2) amplitude = 0.6975 alpha + S( 2) --> V( 3) amplitude = 0.6975 alpha + + Excited state 8: excitation energy (eV) = 4.6624 + Total energy for state 8: -154.56658359 au + : 1.0057 + S( 1) --> V( 2) amplitude = 0.6983 alpha + S( 2) --> V( 3) amplitude = -0.6983 alpha + + Excited state 9: excitation energy (eV) = 4.7026 + Total energy for state 9: -154.56510828 au + : 1.0054 + S( 1) --> V( 3) amplitude = 0.6994 alpha + S( 2) --> V( 2) amplitude = 0.6994 alpha + + Excited state 10: excitation energy (eV) = 4.7148 + Total energy for state 10: -154.56466000 au + : 1.0053 + S( 1) --> V( 3) amplitude = -0.7000 alpha + S( 2) --> V( 2) amplitude = 0.7000 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 2881.99s + System time 0.00s + Wall time 2887.95s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.194 -10.193 -10.193 -10.193 -0.892 -0.654 -0.654 -0.528 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.524 -0.403 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0.217 0.223 0.242 0.250 0.250 0.258 0.270 + 3 Eg 3 Eg 6 B1g 2 A2g 4 Eg 4 Eg 9 A1g 3 B2u + 0.272 0.292 0.293 0.293 0.314 0.314 0.321 0.341 + 4 A2u 10 A1g 10 Eu 10 Eu 11 Eu 11 Eu 4 B2g 12 Eu + 0.341 0.344 0.349 0.356 0.356 0.361 0.363 0.363 + 12 Eu 7 B1g 4 B2u 5 Eg 5 Eg 1 A1u 3 A2g 13 Eu + 0.363 0.401 0.411 0.418 0.418 0.432 0.440 0.442 + 13 Eu 5 A2u 8 B1g 14 Eu 14 Eu 11 A1g 9 B1g 4 A2g + 0.457 0.476 0.476 0.486 0.509 0.509 0.548 0.558 + 5 B2g 15 Eu 15 Eu 12 A1g 6 Eg 6 Eg 6 A2u 2 B1u + 0.561 0.561 0.561 0.572 0.572 0.580 0.594 0.598 + 16 Eu 16 Eu 5 B2u 7 Eg 7 Eg 10 B1g 13 A1g 5 A2g + 0.634 0.640 0.640 0.652 0.652 0.673 0.680 0.694 + 14 A1g 17 Eu 17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 7 A2u + 0.709 0.709 0.711 0.738 0.738 0.743 0.744 0.747 + 18 Eu 18 Eu 15 A1g 19 Eu 19 Eu 7 B2g 3 B1u 12 B1g + 0.760 0.781 0.809 0.809 0.837 0.837 0.862 0.870 + 6 B2u 2 A1u 20 Eu 20 Eu 9 Eg 9 Eg 8 A2u 10 Eg + 0.870 0.871 0.871 0.885 0.905 0.928 0.934 0.952 + 10 Eg 21 Eu 21 Eu 16 A1g 13 B1g 6 A2g 14 B1g 22 Eu + 0.952 0.991 0.999 1.005 1.018 1.024 1.043 1.043 + 22 Eu 8 B2g 7 A2g 17 A1g 7 B2u 3 A1u 23 Eu 23 Eu + 1.045 1.045 1.045 1.045 1.098 1.104 1.119 1.125 + 24 Eu 24 Eu 11 Eg 11 Eg 18 A1g 4 B1u 9 A2u 15 B1g + 1.136 1.152 1.162 1.162 1.181 1.181 1.213 1.221 + 8 B2u 10 A2u 25 Eu 25 Eu 12 Eg 12 Eg 9 B2g 19 A1g + 1.241 1.257 1.257 1.261 1.308 1.341 1.341 1.373 + 8 A2g 13 Eg 13 Eg 16 B1g 9 B2u 26 Eu 26 Eu 27 Eu + 1.373 1.386 1.386 1.440 1.459 1.472 1.491 1.491 + 27 Eu 14 Eg 14 Eg 17 B1g 10 B2g 11 A2u 28 Eu 28 Eu + 1.495 1.509 1.521 1.557 1.561 1.561 1.596 1.639 + 4 A1u 20 A1g 10 B2u 21 A1g 29 Eu 29 Eu 9 A2g 18 B1g + 1.661 1.667 1.678 1.678 1.678 1.682 1.688 1.688 + 5 B1u 12 A2u 19 B1g 30 Eu 30 Eu 10 A2g 31 Eu 31 Eu + 1.730 1.730 1.741 1.756 1.863 1.863 1.865 1.865 + 15 Eg 15 Eg 11 B2g 22 A1g 32 Eu 32 Eu 16 Eg 16 Eg + 1.878 1.891 1.891 1.914 1.920 1.921 1.923 1.927 + 23 A1g 17 Eg 17 Eg 12 B2g 11 B2u 6 B1u 13 A2u 33 Eu + 1.927 1.946 1.949 1.964 1.965 1.968 1.990 2.025 + 33 Eu 20 B1g 24 A1g 11 A2g 25 A1g 5 A1u 21 B1g 14 A2u + 2.034 2.049 2.049 2.093 2.104 2.104 2.108 2.129 + 13 B2g 18 Eg 18 Eg 12 B2u 19 Eg 19 Eg 14 B2g 34 Eu + 2.129 2.149 2.149 2.171 2.205 2.206 2.206 2.237 + 34 Eu 35 Eu 35 Eu 7 B1u 15 A2u 36 Eu 36 Eu 22 B1g + 2.249 2.252 2.252 2.260 2.260 2.268 2.268 2.272 + 26 A1g 20 Eg 20 Eg 21 Eg 21 Eg 37 Eu 37 Eu 16 A2u + 2.303 2.330 2.330 2.372 2.372 2.378 2.428 2.438 + 13 B2u 38 Eu 38 Eu 22 Eg 22 Eg 12 A2g 14 B2u 27 A1g + 2.451 2.453 2.453 2.480 2.522 2.522 2.562 2.564 + 23 B1g 39 Eu 39 Eu 8 B1u 40 Eu 40 Eu 6 A1u 13 A2g + 2.573 2.573 2.581 2.595 2.633 2.633 2.646 2.655 + 23 Eg 23 Eg 15 B2g 15 B2u 41 Eu 41 Eu 7 A1u 17 A2u + 2.676 2.677 2.682 2.725 2.853 2.854 2.861 2.862 + 24 B1g 28 A1g 14 A2g 16 B2g 25 B1g 29 A1g 15 A2g 17 B2g + 2.893 2.893 2.905 2.905 2.913 2.967 2.985 3.027 + 42 Eu 42 Eu 43 Eu 43 Eu 16 B2u 30 A1g 18 A2u 24 Eg + 3.027 3.046 3.083 3.083 3.248 3.248 3.256 3.263 + 24 Eg 26 B1g 44 Eu 44 Eu 25 Eg 25 Eg 9 B1u 45 Eu + 3.263 3.266 3.343 3.366 3.392 3.392 3.432 3.451 + 45 Eu 31 A1g 27 B1g 18 B2g 46 Eu 46 Eu 8 A1u 26 Eg + 3.451 3.497 3.497 3.537 3.537 3.561 3.568 3.578 + 26 Eg 47 Eu 47 Eu 27 Eg 27 Eg 28 B1g 17 B2u 16 A2g + 3.670 3.682 3.696 3.696 3.722 3.740 3.790 3.790 + 10 B1u 19 A2u 48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu + 3.791 3.791 3.808 3.866 3.906 3.996 4.010 4.010 + 50 Eu 50 Eu 29 B1g 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg + 4.054 4.054 4.065 4.114 4.131 4.149 4.149 4.205 + 29 Eg 29 Eg 33 A1g 31 B1g 9 A1u 51 Eu 51 Eu 20 A2u + 4.257 4.263 4.354 4.354 4.370 4.398 4.407 4.445 + 34 A1g 10 A1u 30 Eg 30 Eg 35 A1g 18 A2g 19 B2u 52 Eu + 4.445 4.575 4.575 4.595 4.743 4.775 4.775 4.797 + 52 Eu 53 Eu 53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g + 4.931 4.949 5.067 5.067 5.167 5.255 5.328 5.343 + 19 A2g 33 B1g 55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u + 5.423 5.441 5.544 5.573 5.610 5.733 5.733 5.752 + 21 A2u 37 A1g 21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu + 5.752 5.787 5.787 5.830 5.894 5.977 5.987 6.005 + 56 Eu 32 Eg 32 Eg 22 B2g 23 A2u 11 A1u 24 A2u 38 A1g + 6.029 6.029 6.050 6.050 6.062 6.108 6.119 6.119 + 57 Eu 57 Eu 33 Eg 33 Eg 21 B2u 23 B2g 58 Eu 58 Eu + 6.160 6.160 6.219 6.220 6.229 6.299 6.301 6.301 + 34 Eg 34 Eg 13 B1u 35 B1g 22 B2u 24 B2g 59 Eu 59 Eu + 6.346 6.362 6.368 6.378 6.378 6.397 6.397 6.415 + 21 A2g 39 A1g 25 A2u 35 Eg 35 Eg 60 Eu 60 Eu 36 Eg + 6.415 6.502 6.512 6.546 6.559 6.559 6.599 6.653 + 36 Eg 36 B1g 23 B2u 14 B1u 61 Eu 61 Eu 40 A1g 37 Eg + 6.653 6.668 6.695 6.720 6.729 6.729 6.804 6.808 + 37 Eg 22 A2g 41 A1g 25 B2g 62 Eu 62 Eu 12 A1u 63 Eu + 6.808 6.912 6.928 6.937 6.937 6.981 7.025 7.025 + 63 Eu 26 A2u 23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu + 7.123 7.141 7.155 7.155 7.168 7.187 7.310 7.310 + 38 B1g 42 A1g 39 Eg 39 Eg 27 A2u 24 B2u 40 Eg 40 Eg + 7.418 7.418 7.462 7.509 7.509 7.516 7.561 7.565 + 65 Eu 65 Eu 25 B2u 66 Eu 66 Eu 13 A1u 39 B1g 24 A2g + 7.626 7.680 7.747 7.751 7.751 7.884 7.888 7.888 + 26 B2g 43 A1g 26 B2u 67 Eu 67 Eu 14 A1u 68 Eu 68 Eu + 7.914 7.991 7.991 8.003 8.167 8.202 8.235 8.277 + 15 B1u 41 Eg 41 Eg 40 B1g 27 B2g 28 A2u 44 A1g 25 A2g + 8.318 8.318 8.364 8.364 8.426 8.427 8.528 8.545 + 42 Eg 42 Eg 69 Eu 69 Eu 41 B1g 27 B2u 28 B2u 43 Eg + 8.545 8.585 8.591 8.612 8.682 8.682 8.819 8.819 + 43 Eg 45 A1g 42 B1g 26 A2g 70 Eu 70 Eu 71 Eu 71 Eu + 8.885 8.914 9.037 9.062 9.130 9.130 9.143 9.143 + 16 B1u 43 B1g 46 A1g 28 B2g 72 Eu 72 Eu 44 Eg 44 Eg + 9.147 9.165 9.266 9.272 9.272 9.362 9.425 9.425 + 27 A2g 15 A1u 29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg + 9.566 9.614 9.739 9.758 9.773 9.786 9.786 9.806 + 47 A1g 44 B1g 29 B2u 45 B1g 30 A2u 74 Eu 74 Eu 29 B2g + 9.822 10.082 10.082 10.235 10.235 10.325 10.325 10.403 + 28 A2g 75 Eu 75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g + 10.475 10.628 10.750 10.904 10.904 11.163 11.233 11.367 + 29 A2g 30 B2g 46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu + 11.367 12.230 12.323 12.912 12.912 13.790 24.999 25.161 + 78 Eu 30 A2g 49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g + 25.189 25.189 + 80 Eu 80 Eu + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.601963 0.501531 + 2 C -0.601963 0.501531 + 3 C -0.601963 0.501531 + 4 C -0.601963 0.501531 + 5 H 0.601963 -0.001531 + 6 H 0.601963 -0.001531 + 7 H 0.601963 -0.001531 + 8 H 0.601963 -0.001531 + -------------------------------------------------------- + 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 -22.0317 XY 0.0000 YY -22.0317 + XZ -0.0000 YZ -0.0000 ZZ -27.1399 + 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 -113.0206 XXXY 0.0000 XXYY -46.0390 + XYYY -0.0000 YYYY -113.0206 XXXZ -0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -30.9525 XYZZ -0.0000 YYZZ -30.9525 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -34.6394 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriMar1915:55:032021FriMar1915:55:032021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@ + + Total job time: 3637.61s(wall), 3628.00s(cpu) + Fri Mar 19 15:55:03 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/SF-TDDFT/B3LYP/AVQZ/q_chem b/D4h/spin-flip/SF-TDDFT/B3LYP/AVQZ/q_chem new file mode 100644 index 0000000..7ce561c --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/B3LYP/AVQZ/q_chem @@ -0,0 +1,7 @@ +#!/bin/bash +#SBATCH --job-name=SF-B3LYP +#SBATCH --nodes=1 +#SBATCH -n 8 +#SBATCH -p q-chem +#SBATCH --mem=20000 +qchem CBD_sf_td_B3LYP_avqz.inp CBD_sf_td_B3LYP_avqz.log diff --git a/D4h/spin-flip/SF-TDDFT/B3LYP/AVQZ/slurm-1157351.out b/D4h/spin-flip/SF-TDDFT/B3LYP/AVQZ/slurm-1157351.out new file mode 100644 index 0000000..1d7fcda --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/B3LYP/AVQZ/slurm-1157351.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/D4h/spin-flip/SF-TDDFT/B3LYP/AVQZ +input file: CBD_sf_td_B3LYP_avqz.inp +output file: CBD_sf_td_B3LYP_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: qchem11839 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem11839 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem11839 +workdir0: /mnt/beegfs/tmpdir/qchem11839 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem11839/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem11839.0 -- /mnt/beegfs/tmpdir/qchem11839.-1 +rm -rf /mnt/beegfs/tmpdir/qchem11839 diff --git a/D4h/spin-flip/SF-TDDFT/B3LYP/AVTZ/CBD_sf_td_B3LYP_avtz.inp b/D4h/spin-flip/SF-TDDFT/B3LYP/AVTZ/CBD_sf_td_B3LYP_avtz.inp new file mode 100644 index 0000000..5bd7578 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/B3LYP/AVTZ/CBD_sf_td_B3LYP_avtz.inp @@ -0,0 +1,30 @@ +$comment +SF-B3LYP +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end +$rem +JOBTYPE = sp +METHOD = B3LYP +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 = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/D4h/spin-flip/SF-TDDFT/B3LYP/AVTZ/CBD_sf_td_B3LYP_avtz.log b/D4h/spin-flip/SF-TDDFT/B3LYP/AVTZ/CBD_sf_td_B3LYP_avtz.log new file mode 100644 index 0000000..1215756 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/B3LYP/AVTZ/CBD_sf_td_B3LYP_avtz.log @@ -0,0 +1,491 @@ + +Running Job 1 of 1 CBD_sf_td_B3LYP_avtz.inp +qchem CBD_sf_td_B3LYP_avtz.inp_11832.0 /mnt/beegfs/tmpdir/qchem11832/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B3LYP_avtz.inp_11832.0 /mnt/beegfs/tmpdir/qchem11832/ + 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 Fri Mar 19 14:54:25 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem11832// + 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-B3LYP +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end +$rem +JOBTYPE = sp +METHOD = B3LYP +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 = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.0177020000 -0.0000000000 0.0000000000 + 2 C 0.0000000000 1.0177020000 -0.0000000000 + 3 C -0.0000000000 -1.0177020000 0.0000000000 + 4 C -1.0177020000 0.0000000000 -0.0000000000 + 5 H 2.0924290000 -0.0000000000 0.0000000000 + 6 H 0.0000000000 2.0924290000 -0.0000000000 + 7 H -2.0924290000 0.0000000000 -0.0000000000 + 8 H -0.0000000000 -2.0924290000 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D4h NOp = 16 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 99.44981958 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) 1.439248 + C ( 3) 1.439248 2.035404 + C ( 4) 2.035404 1.439248 1.439248 + H ( 5) 1.074727 2.326795 2.326795 3.110131 + H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141 + H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141 + H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858 + H ( 7) + H ( 8) 2.959141 + + A cutoff of 1.0D-12 yielded 4260 shell pairs + There are 38516 function pairs ( 51904 Cartesian) + Smallest overlap matrix eigenvalue = 3.12E-06 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000023 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: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + Using SG-1 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 -155.5401357568 1.20e-02 + 2 -154.6451001883 1.41e-03 + 3 -154.6099141100 1.70e-03 + 4 -154.7271403867 8.67e-05 + 5 -154.7274018121 1.87e-05 + 6 -154.7274160506 2.76e-06 + 7 -154.7274166900 7.17e-07 + 8 -154.7274167371 1.18e-07 + 9 -154.7274167419 1.47e-08 + 10 -154.7274167301 1.70e-09 + 11 -154.7274167252 8.29e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 68.80s wall 70.00s + = 2.005228109 + SCF energy in the final basis set = -154.7274167252 + Total energy in the final basis set = -154.7274167252 + + Spin-flip DFT calculation will be performed + CIS energy converged when residual is below 10e- 6 + NRoots was altered as: 8 --> 10 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 10 0.001820 0.000391 + 2 0 10 0.000134 0.000016 + 3 4 6 0.000016 0.000003 + 4 10 0 0.000004 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = 0.9954 + Total energy for state 1: -154.69083677 au + : 2.0065 + S( 1) --> S( 1) amplitude = -0.7052 alpha + S( 2) --> S( 2) amplitude = 0.7052 alpha + + Excited state 2: excitation energy (eV) = 1.0158 + Total energy for state 2: -154.69008595 au + : 0.0144 + S( 1) --> S( 1) amplitude = 0.7041 alpha + S( 2) --> S( 2) amplitude = 0.7041 alpha + + Excited state 3: excitation energy (eV) = 1.4882 + Total energy for state 3: -154.67272624 au + : 0.0116 + S( 1) --> S( 2) amplitude = 0.7063 alpha + S( 2) --> S( 1) amplitude = -0.7063 alpha + + Excited state 4: excitation energy (eV) = 1.5488 + Total energy for state 4: -154.67049996 au + : 0.0112 + S( 1) --> S( 2) amplitude = 0.7064 alpha + S( 2) --> S( 1) amplitude = 0.7064 alpha + + Excited state 5: excitation energy (eV) = 4.3230 + Total energy for state 5: -154.56854898 au + : 1.0056 + S( 1) --> V( 1) amplitude = 0.9942 alpha + + Excited state 6: excitation energy (eV) = 4.3230 + Total energy for state 6: -154.56854898 au + : 1.0056 + S( 2) --> V( 1) amplitude = 0.9942 alpha + + Excited state 7: excitation energy (eV) = 4.6625 + Total energy for state 7: -154.55607329 au + : 1.0061 + S( 1) --> V( 2) amplitude = 0.6995 alpha + S( 2) --> V( 3) amplitude = 0.6995 alpha + + Excited state 8: excitation energy (eV) = 4.6761 + Total energy for state 8: -154.55557405 au + : 1.0057 + S( 1) --> V( 2) amplitude = 0.7002 alpha + S( 2) --> V( 3) amplitude = -0.7002 alpha + + Excited state 9: excitation energy (eV) = 4.7182 + Total energy for state 9: -154.55402789 au + : 1.0054 + S( 1) --> V( 3) amplitude = 0.7009 alpha + S( 2) --> V( 2) amplitude = 0.7009 alpha + + Excited state 10: excitation energy (eV) = 4.7307 + Total energy for state 10: -154.55356737 au + : 1.0053 + S( 1) --> V( 3) amplitude = -0.7015 alpha + S( 2) --> V( 2) amplitude = 0.7015 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 193.24s + System time 0.00s + Wall time 198.47s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.196 -10.196 -10.196 -10.195 -0.893 -0.655 -0.655 -0.528 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.524 -0.403 -0.398 -0.371 -0.371 -0.191 -0.191 + 2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + -0.004 0.008 0.008 0.027 0.034 0.042 0.059 0.059 + 4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 2 A2u 5 A1g 2 B2g + 0.070 0.070 0.075 0.075 0.085 0.088 0.098 0.098 + 5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 A1g 6 Eu 6 Eu + 0.115 0.139 0.163 0.163 0.169 0.173 0.173 0.202 + 2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g + 0.204 0.221 0.243 0.243 0.245 0.252 0.256 0.257 + 3 A2u 3 B2g 9 Eu 9 Eu 6 B1g 1 B1u 8 A1g 3 Eg + 0.257 0.264 0.310 0.310 0.310 0.310 0.328 0.328 + 3 Eg 2 A2g 4 Eg 4 Eg 9 A1g 3 B2u 10 Eu 10 Eu + 0.349 0.372 0.372 0.385 0.385 0.390 0.390 0.404 + 10 A1g 11 Eu 11 Eu 4 A2u 7 B1g 12 Eu 12 Eu 3 A2g + 0.410 0.422 0.428 0.428 0.441 0.473 0.482 0.482 + 4 B2g 4 B2u 13 Eu 13 Eu 5 A2u 1 A1u 5 Eg 5 Eg + 0.483 0.516 0.565 0.566 0.566 0.571 0.621 0.624 + 8 B1g 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g 5 B2g 15 Eu + 0.624 0.632 0.634 0.634 0.664 0.710 0.724 0.724 + 15 Eu 10 B1g 6 Eg 6 Eg 12 A1g 5 B2u 16 Eu 16 Eu + 0.735 0.743 0.763 0.794 0.797 0.797 0.801 0.812 + 2 B1u 6 A2u 11 B1g 5 A2g 7 Eg 7 Eg 13 A1g 17 Eu + 0.812 0.843 0.846 0.872 0.881 0.881 0.912 0.912 + 17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg 18 Eu 18 Eu + 0.925 0.957 0.957 0.966 0.979 0.992 0.998 1.032 + 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 6 B2u 15 A1g 13 B1g + 1.039 1.039 1.043 1.059 1.059 1.094 1.099 1.099 + 20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 14 B1g 10 Eg 10 Eg + 1.135 1.135 1.171 1.183 1.208 1.242 1.262 1.262 + 21 Eu 21 Eu 8 A2u 6 A2g 16 A1g 15 B1g 22 Eu 22 Eu + 1.268 1.269 1.342 1.342 1.353 1.366 1.383 1.398 + 7 B2u 17 A1g 23 Eu 23 Eu 8 B2g 3 A1u 9 A2u 11 Eg + 1.398 1.474 1.510 1.518 1.518 1.528 1.589 1.605 + 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g 8 B2u 25 Eu + 1.605 1.634 1.650 1.650 1.659 1.674 1.742 1.758 + 25 Eu 9 B2g 12 Eg 12 Eg 10 A2u 8 A2g 16 B1g 13 Eg + 1.758 1.763 1.763 1.784 1.849 1.853 1.853 1.883 + 13 Eg 26 Eu 26 Eu 17 B1g 19 A1g 27 Eu 27 Eu 18 B1g + 1.889 1.950 1.990 1.990 2.034 2.034 2.119 2.154 + 9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu 10 B2u 4 A1u + 2.165 2.166 2.166 2.335 2.366 2.416 2.440 2.595 + 9 A2g 29 Eu 29 Eu 20 A1g 19 B1g 10 A2g 11 A2u 30 Eu + 2.595 2.655 2.662 2.797 2.797 2.812 2.824 2.888 + 30 Eu 21 A1g 20 B1g 15 Eg 15 Eg 12 A2u 22 A1g 11 B2g + 2.902 2.911 2.919 2.955 2.955 3.040 3.067 3.067 + 11 B2u 13 A2u 5 B1u 31 Eu 31 Eu 12 B2g 32 Eu 32 Eu + 3.159 3.159 3.198 3.219 3.232 3.245 3.245 3.247 + 16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 17 Eg 17 Eg 21 B1g + 3.276 3.292 3.292 3.399 3.436 3.436 3.475 3.476 + 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg 24 A1g 34 Eu + 3.476 3.515 3.580 3.599 3.602 3.602 3.603 3.603 + 34 Eu 22 B1g 12 B2u 25 A1g 35 Eu 35 Eu 19 Eg 19 Eg + 3.634 3.680 3.680 3.711 3.770 3.774 3.844 3.849 + 5 A1u 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g 12 A2g 20 Eg + 3.849 3.895 3.895 3.973 3.973 3.990 4.022 4.023 + 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u 6 A1u 13 B2u + 4.138 4.221 4.221 4.237 4.237 4.294 4.306 4.315 + 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g 14 B2u 13 A2g + 4.417 4.417 4.455 4.515 4.641 4.641 4.660 4.719 + 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg 15 B2g 26 B1g + 4.731 4.734 4.787 4.807 4.807 5.010 5.012 5.131 + 15 B2u 16 A2u 7 A1u 41 Eu 41 Eu 27 B1g 28 A1g 14 A2g + 5.176 5.176 5.292 5.292 5.421 5.509 5.546 5.546 + 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g 43 Eu 43 Eu + 5.613 5.850 5.901 5.901 6.080 6.514 6.514 6.750 + 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu 45 Eu 16 A2g + 7.261 14.166 14.945 16.348 16.348 + 29 B1g 30 A1g 30 B1g 46 Eu 46 Eu + + Beta MOs, Unrestricted + -- Occupied -- +-10.189 -10.188 -10.188 -10.188 -0.871 -0.631 -0.631 -0.521 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.510 -0.392 -0.363 -0.363 -0.329 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + -0.079 -0.079 -0.004 0.008 0.008 0.027 0.045 0.059 + 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g + 0.060 0.071 0.071 0.079 0.081 0.081 0.087 0.090 + 5 A1g 5 Eu 5 Eu 1 B2u 2 Eg 2 Eg 4 B1g 6 A1g + 0.098 0.098 0.138 0.138 0.165 0.165 0.171 0.179 + 6 Eu 6 Eu 2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu + 0.179 0.206 0.207 0.221 0.245 0.245 0.248 0.259 + 8 Eu 3 A2u 5 B1g 3 B2g 9 Eu 9 Eu 6 B1g 8 A1g + 0.261 0.263 0.263 0.267 0.312 0.317 0.317 0.325 + 1 B1u 3 Eg 3 Eg 2 A2g 9 A1g 4 Eg 4 Eg 3 B2u + 0.335 0.335 0.349 0.373 0.373 0.394 0.396 0.396 + 10 Eu 10 Eu 10 A1g 11 Eu 11 Eu 4 A2u 12 Eu 12 Eu + 0.397 0.409 0.410 0.427 0.431 0.431 0.452 0.474 + 7 B1g 3 A2g 4 B2g 4 B2u 13 Eu 13 Eu 5 A2u 1 A1u + 0.491 0.492 0.492 0.516 0.566 0.567 0.567 0.572 + 8 B1g 5 Eg 5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g + 0.622 0.626 0.626 0.638 0.647 0.647 0.670 0.725 + 5 B2g 15 Eu 15 Eu 10 B1g 6 Eg 6 Eg 12 A1g 5 B2u + 0.727 0.727 0.751 0.759 0.775 0.795 0.802 0.802 + 16 Eu 16 Eu 6 A2u 2 B1u 11 B1g 5 A2g 7 Eg 7 Eg + 0.806 0.814 0.814 0.846 0.856 0.881 0.892 0.892 + 13 A1g 17 Eu 17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg + 0.923 0.923 0.931 0.965 0.965 0.967 0.983 1.001 + 18 Eu 18 Eu 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 15 A1g + 1.004 1.032 1.042 1.042 1.049 1.074 1.074 1.102 + 6 B2u 13 B1g 20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 14 B1g + 1.109 1.109 1.137 1.137 1.185 1.186 1.211 1.246 + 10 Eg 10 Eg 21 Eu 21 Eu 8 A2u 6 A2g 16 A1g 15 B1g + 1.268 1.268 1.275 1.280 1.347 1.347 1.359 1.376 + 22 Eu 22 Eu 17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u + 1.393 1.423 1.423 1.477 1.524 1.528 1.528 1.539 + 9 A2u 11 Eg 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g + 1.609 1.617 1.617 1.637 1.664 1.664 1.680 1.687 + 8 B2u 25 Eu 25 Eu 9 B2g 12 Eg 12 Eg 10 A2u 8 A2g + 1.756 1.766 1.766 1.776 1.776 1.797 1.855 1.867 + 16 B1g 26 Eu 26 Eu 13 Eg 13 Eg 17 B1g 19 A1g 27 Eu + 1.867 1.891 1.900 1.958 2.005 2.005 2.039 2.039 + 27 Eu 18 B1g 9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu + 2.137 2.166 2.174 2.174 2.183 2.359 2.375 2.419 + 10 B2u 9 A2g 29 Eu 29 Eu 4 A1u 20 A1g 19 B1g 10 A2g + 2.469 2.609 2.609 2.661 2.672 2.833 2.833 2.834 + 11 A2u 30 Eu 30 Eu 21 A1g 20 B1g 15 Eg 15 Eg 12 A2u + 2.840 2.905 2.928 2.938 2.944 2.962 2.962 3.053 + 22 A1g 11 B2g 13 A2u 11 B2u 5 B1u 31 Eu 31 Eu 12 B2g + 3.085 3.085 3.183 3.183 3.206 3.221 3.254 3.260 + 32 Eu 32 Eu 16 Eg 16 Eg 23 A1g 13 B2g 21 B1g 14 A2u + 3.266 3.266 3.297 3.315 3.315 3.411 3.455 3.455 + 17 Eg 17 Eg 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg + 3.487 3.489 3.489 3.540 3.607 3.612 3.620 3.620 + 24 A1g 34 Eu 34 Eu 22 B1g 12 B2u 25 A1g 35 Eu 35 Eu + 3.625 3.625 3.644 3.692 3.692 3.718 3.779 3.785 + 19 Eg 19 Eg 5 A1u 36 Eu 36 Eu 26 A1g 14 B2g 23 B1g + 3.870 3.875 3.875 3.897 3.897 3.978 3.978 4.002 + 12 A2g 20 Eg 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u + 4.046 4.053 4.156 4.224 4.224 4.251 4.251 4.302 + 13 B2u 6 A1u 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g + 4.317 4.337 4.436 4.436 4.463 4.520 4.647 4.647 + 13 A2g 14 B2u 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg + 4.662 4.723 4.735 4.748 4.807 4.807 4.810 5.016 + 15 B2g 26 B1g 15 B2u 16 A2u 41 Eu 41 Eu 7 A1u 28 A1g + 5.025 5.129 5.190 5.190 5.298 5.298 5.422 5.514 + 27 B1g 14 A2g 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g + 5.548 5.548 5.616 5.868 5.907 5.907 6.083 6.517 + 43 Eu 43 Eu 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu + 6.517 6.753 7.265 14.176 14.957 16.358 16.358 + 45 Eu 16 A2g 29 B1g 30 A1g 30 B1g 46 Eu 46 Eu + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.472691 0.525441 + 2 C -0.472691 0.525441 + 3 C -0.472691 0.525441 + 4 C -0.472691 0.525441 + 5 H 0.472691 -0.025441 + 6 H 0.472691 -0.025441 + 7 H 0.472691 -0.025441 + 8 H 0.472691 -0.025441 + -------------------------------------------------------- + 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 -22.0331 XY -0.0000 YY -22.0331 + XZ 0.0000 YZ 0.0000 ZZ -27.1780 + 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 -113.0395 XXXY -0.0000 XXYY -46.0441 + XYYY 0.0000 YYYY -113.0395 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -31.0162 XYZZ -0.0000 YYZZ -31.0162 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -34.7730 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriMar1914:58:562021FriMar1914:58:562021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@ + + Total job time: 270.98s(wall), 262.96s(cpu) + Fri Mar 19 14:58:56 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/SF-TDDFT/B3LYP/AVTZ/q_chem b/D4h/spin-flip/SF-TDDFT/B3LYP/AVTZ/q_chem new file mode 100644 index 0000000..6fc1d7c --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/B3LYP/AVTZ/q_chem @@ -0,0 +1,7 @@ +#!/bin/bash +#SBATCH --job-name=SF-B3LYP +#SBATCH --nodes=1 +#SBATCH -n 8 +#SBATCH -p q-chem +#SBATCH --mem=20000 +qchem CBD_sf_td_B3LYP_avtz.inp CBD_sf_td_B3LYP_avtz.log diff --git a/D4h/spin-flip/SF-TDDFT/B3LYP/AVTZ/slurm-1157350.out b/D4h/spin-flip/SF-TDDFT/B3LYP/AVTZ/slurm-1157350.out new file mode 100644 index 0000000..fff39ef --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/B3LYP/AVTZ/slurm-1157350.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/D4h/spin-flip/SF-TDDFT/B3LYP/AVTZ +input file: CBD_sf_td_B3LYP_avtz.inp +output file: CBD_sf_td_B3LYP_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: qchem11832 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem11832 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem11832 +workdir0: /mnt/beegfs/tmpdir/qchem11832 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem11832/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem11832.0 -- /mnt/beegfs/tmpdir/qchem11832.-1 +rm -rf /mnt/beegfs/tmpdir/qchem11832 diff --git a/D4h/spin-flip/SF-TDDFT/BLYP/6-31+G_d/CBD_sf_td_BLYP_6_31G_d.inp b/D4h/spin-flip/SF-TDDFT/BLYP/6-31+G_d/CBD_sf_td_BLYP_6_31G_d.inp new file mode 100644 index 0000000..6c3ae70 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/BLYP/6-31+G_d/CBD_sf_td_BLYP_6_31G_d.inp @@ -0,0 +1,31 @@ +$comment +SF-BLYP +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end +$rem +JOBTYPE = sp +METHOD = BLYP +BASIS = 6-31+G* +PURECART = 1111 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/D4h/spin-flip/SF-TDDFT/BLYP/6-31+G_d/CBD_sf_td_BLYP_6_31G_d.log b/D4h/spin-flip/SF-TDDFT/BLYP/6-31+G_d/CBD_sf_td_BLYP_6_31G_d.log new file mode 100644 index 0000000..34b6c55 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/BLYP/6-31+G_d/CBD_sf_td_BLYP_6_31G_d.log @@ -0,0 +1,389 @@ + +Running Job 1 of 1 CBD_sf_td_BLYP_6_31G_d.inp +qchem CBD_sf_td_BLYP_6_31G_d.inp_13014.0 /mnt/beegfs/tmpdir/qchem13014/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_BLYP_6_31G_d.inp_13014.0 /mnt/beegfs/tmpdir/qchem13014/ + 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 Fri Mar 19 15:57:17 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem13014// + 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-BLYP +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end +$rem +JOBTYPE = sp +METHOD = BLYP +BASIS = 6-31+G* +PURECART = 1111 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.0177020000 -0.0000000000 0.0000000000 + 2 C 0.0000000000 1.0177020000 -0.0000000000 + 3 C -0.0000000000 -1.0177020000 0.0000000000 + 4 C -1.0177020000 0.0000000000 -0.0000000000 + 5 H 2.0924290000 -0.0000000000 0.0000000000 + 6 H 0.0000000000 2.0924290000 -0.0000000000 + 7 H -2.0924290000 0.0000000000 -0.0000000000 + 8 H -0.0000000000 -2.0924290000 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D4h NOp = 16 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 99.44981958 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) 1.439248 + C ( 3) 1.439248 2.035404 + C ( 4) 2.035404 1.439248 1.439248 + H ( 5) 1.074727 2.326795 2.326795 3.110131 + H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141 + H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141 + H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858 + H ( 7) + H ( 8) 2.959141 + + A cutoff of 1.0D-12 yielded 406 shell pairs + There are 3352 function pairs ( 3702 Cartesian) + Smallest overlap matrix eigenvalue = 2.37E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000023 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: B88 Correlation: LYP + Using SG-1 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 -155.2701409070 3.93e-02 + 2 -154.5005262621 4.97e-03 + 3 -154.3844688085 7.53e-03 + 4 -154.5979140411 3.37e-04 + 5 -154.5982677339 6.39e-05 + 6 -154.5982837080 1.05e-05 + 7 -154.5982842775 1.95e-06 + 8 -154.5982843017 3.55e-07 + 9 -154.5982843021 3.77e-08 + 10 -154.5982843023 1.73e-09 + 11 -154.5982843024 8.77e-11 Convergence criterion met + --------------------------------------- + SCF time: CPU 3.58s wall 4.00s + = 2.003457269 + SCF energy in the final basis set = -154.5982843024 + Total energy in the final basis set = -154.5982843024 + + Spin-flip DFT calculation will be performed + CIS energy converged when residual is below 10e- 6 + NRoots was altered as: 8 --> 10 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 10 0 0.000000 0.000000 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = 1.3368 + Total energy for state 1: -154.54915957 au + : 0.0084 + S( 1) --> S( 2) amplitude = 1.0000 alpha + + Excited state 2: excitation energy (eV) = 1.3368 + Total energy for state 2: -154.54915957 au + : 1.0035 + S( 2) --> S( 2) amplitude = 1.0000 alpha + + Excited state 3: excitation energy (eV) = 1.3368 + Total energy for state 3: -154.54915957 au + : 1.0035 + S( 1) --> S( 1) amplitude = 1.0000 alpha + + Excited state 4: excitation energy (eV) = 1.3368 + Total energy for state 4: -154.54915957 au + : 0.0084 + S( 2) --> S( 1) amplitude = 1.0000 alpha + + Excited state 5: excitation energy (eV) = 4.3435 + Total energy for state 5: -154.43866216 au + : 1.0034 + S( 1) --> V( 1) amplitude = 1.0000 alpha + + Excited state 6: excitation energy (eV) = 4.3435 + Total energy for state 6: -154.43866216 au + : 1.0034 + S( 2) --> V( 1) amplitude = 1.0000 alpha + + Excited state 7: excitation energy (eV) = 4.5221 + Total energy for state 7: -154.43209910 au + : 1.0034 + S( 1) --> V( 3) amplitude = 1.0000 alpha + + Excited state 8: excitation energy (eV) = 4.5221 + Total energy for state 8: -154.43209910 au + : 1.0034 + S( 2) --> V( 3) amplitude = 1.0000 alpha + + Excited state 9: excitation energy (eV) = 4.5221 + Total energy for state 9: -154.43209910 au + : 1.0034 + S( 1) --> V( 2) amplitude = 1.0000 alpha + + Excited state 10: excitation energy (eV) = 4.5221 + Total energy for state 10: -154.43209910 au + : 1.0034 + S( 2) --> V( 2) amplitude = 1.0000 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 0.02s + System time 0.00s + Wall time 0.06s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- + -9.939 -9.939 -9.939 -9.939 -0.805 -0.581 -0.581 -0.470 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.464 -0.349 -0.340 -0.320 -0.320 -0.151 -0.151 + 2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + 0.008 0.015 0.015 0.022 0.036 0.050 0.065 0.067 + 4 A1g 4 Eu 4 Eu 1 B2u 3 B1g 2 A2u 5 A1g 2 B2g + 0.089 0.089 0.097 0.097 0.140 0.161 0.164 0.164 + 2 Eg 2 Eg 5 Eu 5 Eu 2 B2u 1 A2g 6 Eu 6 Eu + 0.186 0.187 0.193 0.193 0.248 0.271 0.271 0.293 + 4 B1g 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu 8 Eu 2 A2g + 0.547 0.557 0.630 0.644 0.644 0.645 0.659 0.659 + 6 B1g 3 B2g 3 A2u 3 Eg 3 Eg 7 A1g 9 Eu 9 Eu + 0.690 0.771 0.778 0.839 0.839 0.848 0.971 0.998 + 3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g 9 A1g 11 Eu + 0.998 1.148 1.179 1.179 1.233 1.259 1.455 1.455 + 11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u 4 Eg 4 Eg + 1.540 1.589 1.781 1.899 1.905 1.905 2.094 2.094 + 10 A1g 9 B1g 4 B2g 11 A1g 13 Eu 13 Eu 5 Eg 5 Eg + 2.220 2.327 2.330 2.330 2.567 2.567 2.591 2.841 + 1 A1u 4 B2u 14 Eu 14 Eu 15 Eu 15 Eu 10 B1g 4 A2g + 2.960 + 11 B1g + + Beta MOs, Unrestricted + -- Occupied -- + -9.932 -9.932 -9.932 -9.932 -0.787 -0.562 -0.562 -0.463 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.452 -0.339 -0.313 -0.313 -0.295 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + -0.102 -0.102 0.009 0.015 0.015 0.037 0.055 0.064 + 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 1 B2u + 0.067 0.071 0.097 0.097 0.098 0.098 0.159 0.160 + 2 B2g 5 A1g 5 Eu 5 Eu 2 Eg 2 Eg 2 B2u 1 A2g + 0.169 0.169 0.189 0.192 0.208 0.208 0.258 0.274 + 6 Eu 6 Eu 6 A1g 4 B1g 7 Eu 7 Eu 5 B1g 8 Eu + 0.274 0.303 0.563 0.571 0.650 0.662 0.667 0.667 + 8 Eu 2 A2g 3 B2g 6 B1g 7 A1g 3 A2u 9 Eu 9 Eu + 0.680 0.680 0.726 0.782 0.784 0.846 0.846 0.854 + 3 Eg 3 Eg 3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g + 0.978 1.013 1.013 1.157 1.191 1.191 1.267 1.295 + 9 A1g 11 Eu 11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u + 1.492 1.492 1.545 1.613 1.787 1.933 1.933 1.949 + 4 Eg 4 Eg 10 A1g 9 B1g 4 B2g 13 Eu 13 Eu 11 A1g + 2.135 2.135 2.266 2.342 2.342 2.368 2.591 2.591 + 5 Eg 5 Eg 1 A1u 14 Eu 14 Eu 4 B2u 15 Eu 15 Eu + 2.637 2.849 2.969 + 10 B1g 4 A2g 11 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.163343 0.527331 + 2 C -0.163343 0.527331 + 3 C -0.163343 0.527331 + 4 C -0.163343 0.527331 + 5 H 0.163343 -0.027331 + 6 H 0.163343 -0.027331 + 7 H 0.163343 -0.027331 + 8 H 0.163343 -0.027331 + -------------------------------------------------------- + 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 -22.3270 XY 0.0000 YY -22.3270 + XZ 0.0000 YZ 0.0000 ZZ -27.4909 + 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 -118.3682 XXXY 0.0000 XXYY -46.8093 + XYYY 0.0000 YYYY -118.3682 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 + XXZZ -32.4238 XYZZ 0.0000 YYZZ -32.4238 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -38.6679 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\FriMar1915:57:222021FriMar1915:57:222021\0\\#,ProcedureUnspecified,6-31+G*,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@ + + Total job time: 5.10s(wall), 3.72s(cpu) + Fri Mar 19 15:57:22 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/SF-TDDFT/BLYP/6-31+G_d/q_chem b/D4h/spin-flip/SF-TDDFT/BLYP/6-31+G_d/q_chem new file mode 100644 index 0000000..3703f80 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/BLYP/6-31+G_d/q_chem @@ -0,0 +1,7 @@ +#!/bin/bash +#SBATCH --job-name=SF-BLYP +#SBATCH --nodes=1 +#SBATCH -n 8 +#SBATCH -p q-chem +#SBATCH --mem=20000 +qchem CBD_sf_td_BLYP_6_31G_d.inp CBD_sf_td_BLYP_6_31G_d.log diff --git a/D4h/spin-flip/SF-TDDFT/BLYP/6-31+G_d/slurm-1157380.out b/D4h/spin-flip/SF-TDDFT/BLYP/6-31+G_d/slurm-1157380.out new file mode 100644 index 0000000..066bb0a --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/BLYP/6-31+G_d/slurm-1157380.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/D4h/spin-flip/SF-TDDFT/BLYP/6-31+G_d +input file: CBD_sf_td_BLYP_6_31G_d.inp +output file: CBD_sf_td_BLYP_6_31G_d.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: qchem13014 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem13014 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem13014 +workdir0: /mnt/beegfs/tmpdir/qchem13014 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem13014/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem13014.0 -- /mnt/beegfs/tmpdir/qchem13014.-1 +rm -rf /mnt/beegfs/tmpdir/qchem13014 diff --git a/D4h/spin-flip/SF-TDDFT/BLYP/AVDZ/CBD_sf_td_BLYP_avdz.inp b/D4h/spin-flip/SF-TDDFT/BLYP/AVDZ/CBD_sf_td_BLYP_avdz.inp new file mode 100644 index 0000000..b98ac74 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/BLYP/AVDZ/CBD_sf_td_BLYP_avdz.inp @@ -0,0 +1,30 @@ +$comment +SF-BLYP +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end +$rem +JOBTYPE = sp +METHOD = BLYP +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 = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/D4h/spin-flip/SF-TDDFT/BLYP/AVDZ/CBD_sf_td_BLYP_avdz.log b/D4h/spin-flip/SF-TDDFT/BLYP/AVDZ/CBD_sf_td_BLYP_avdz.log new file mode 100644 index 0000000..4dfdc65 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/BLYP/AVDZ/CBD_sf_td_BLYP_avdz.log @@ -0,0 +1,407 @@ + +Running Job 1 of 1 CBD_sf_td_BLYP_avdz.inp +qchem CBD_sf_td_BLYP_avdz.inp_13562.0 /mnt/beegfs/tmpdir/qchem13562/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_BLYP_avdz.inp_13562.0 /mnt/beegfs/tmpdir/qchem13562/ + 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 Fri Mar 19 15:57:22 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem13562// + 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-BLYP +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end +$rem +JOBTYPE = sp +METHOD = BLYP +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 = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.0177020000 -0.0000000000 0.0000000000 + 2 C 0.0000000000 1.0177020000 -0.0000000000 + 3 C -0.0000000000 -1.0177020000 0.0000000000 + 4 C -1.0177020000 0.0000000000 -0.0000000000 + 5 H 2.0924290000 -0.0000000000 0.0000000000 + 6 H 0.0000000000 2.0924290000 -0.0000000000 + 7 H -2.0924290000 0.0000000000 -0.0000000000 + 8 H -0.0000000000 -2.0924290000 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D4h NOp = 16 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 99.44981958 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) 1.439248 + C ( 3) 1.439248 2.035404 + C ( 4) 2.035404 1.439248 1.439248 + H ( 5) 1.074727 2.326795 2.326795 3.110131 + H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141 + H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141 + H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858 + H ( 7) + H ( 8) 2.959141 + + A cutoff of 1.0D-12 yielded 1596 shell pairs + There are 8396 function pairs ( 9496 Cartesian) + Smallest overlap matrix eigenvalue = 1.01E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000023 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: B88 Correlation: LYP + Using SG-1 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 -155.2801455948 2.54e-02 + 2 -154.4820546603 3.58e-03 + 3 -154.2997589748 5.71e-03 + 4 -154.6109185988 2.45e-04 + 5 -154.6114283430 5.47e-05 + 6 -154.6114562853 8.53e-06 + 7 -154.6114572043 1.51e-06 + 8 -154.6114572430 3.04e-07 + 9 -154.6114572448 2.88e-08 + 10 -154.6114572443 1.93e-09 + 11 -154.6114572430 1.85e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 8.20s wall 9.00s + = 2.003470672 + SCF energy in the final basis set = -154.6114572430 + Total energy in the final basis set = -154.6114572430 + + Spin-flip DFT calculation will be performed + CIS energy converged when residual is below 10e- 6 + NRoots was altered as: 8 --> 10 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 10 0 0.000000 0.000000 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = 1.3036 + Total energy for state 1: -154.56355220 au + : 0.0081 + S( 1) --> S( 2) amplitude = 1.0000 alpha + + Excited state 2: excitation energy (eV) = 1.3036 + Total energy for state 2: -154.56355220 au + : 1.0035 + S( 2) --> S( 2) amplitude = 1.0000 alpha + + Excited state 3: excitation energy (eV) = 1.3036 + Total energy for state 3: -154.56355220 au + : 1.0035 + S( 1) --> S( 1) amplitude = 1.0000 alpha + + Excited state 4: excitation energy (eV) = 1.3036 + Total energy for state 4: -154.56355220 au + : 0.0081 + S( 2) --> S( 1) amplitude = 1.0000 alpha + + Excited state 5: excitation energy (eV) = 3.9024 + Total energy for state 5: -154.46804621 au + : 1.0034 + S( 1) --> V( 1) amplitude = 1.0000 alpha + + Excited state 6: excitation energy (eV) = 3.9024 + Total energy for state 6: -154.46804621 au + : 1.0034 + S( 2) --> V( 1) amplitude = 1.0000 alpha + + Excited state 7: excitation energy (eV) = 4.2507 + Total energy for state 7: -154.45524524 au + : 1.0034 + S( 1) --> V( 3) amplitude = 1.0000 alpha + + Excited state 8: excitation energy (eV) = 4.2507 + Total energy for state 8: -154.45524524 au + : 1.0034 + S( 2) --> V( 3) amplitude = 1.0000 alpha + + Excited state 9: excitation energy (eV) = 4.2507 + Total energy for state 9: -154.45524524 au + : 1.0034 + S( 1) --> V( 2) amplitude = 1.0000 alpha + + Excited state 10: excitation energy (eV) = 4.2507 + Total energy for state 10: -154.45524524 au + : 1.0034 + S( 2) --> V( 2) amplitude = 1.0000 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 0.06s + System time 0.00s + Wall time 0.10s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- + -9.942 -9.941 -9.941 -9.941 -0.807 -0.581 -0.581 -0.469 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.463 -0.351 -0.342 -0.320 -0.320 -0.153 -0.153 + 2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + -0.011 0.002 0.002 0.017 0.023 0.042 0.054 0.061 + 4 A1g 4 Eu 4 Eu 1 B2u 3 B1g 2 A2u 5 A1g 2 B2g + 0.073 0.073 0.081 0.081 0.092 0.103 0.103 0.104 + 5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 Eu 6 Eu 6 A1g + 0.127 0.150 0.174 0.174 0.183 0.186 0.186 0.231 + 2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g + 0.258 0.260 0.266 0.280 0.280 0.297 0.327 0.328 + 3 A2u 2 A2g 6 B1g 9 Eu 9 Eu 3 B2g 1 B1u 3 Eg + 0.328 0.332 0.379 0.394 0.394 0.404 0.449 0.453 + 3 Eg 8 A1g 3 B2u 10 Eu 10 Eu 9 A1g 3 A2g 11 Eu + 0.453 0.456 0.456 0.471 0.475 0.505 0.505 0.530 + 11 Eu 4 Eg 4 Eg 7 B1g 10 A1g 12 Eu 12 Eu 4 A2u + 0.575 0.578 0.584 0.588 0.588 0.670 0.670 0.682 + 5 A2u 4 B2g 8 B1g 13 Eu 13 Eu 5 Eg 5 Eg 1 A1u + 0.689 0.693 0.790 0.800 0.800 0.810 0.810 0.825 + 9 B1g 4 B2u 10 B1g 14 Eu 14 Eu 6 Eg 6 Eg 4 A2g + 0.883 0.883 0.937 1.045 1.087 1.094 1.136 1.151 + 15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g 5 B2u 2 B1u + 1.198 1.235 1.235 1.282 1.339 1.345 1.345 1.427 + 6 A2u 16 Eu 16 Eu 13 A1g 6 B2g 17 Eu 17 Eu 14 A1g + 1.437 1.445 1.445 1.467 1.548 1.548 1.553 1.553 + 12 B1g 7 Eg 7 Eg 5 A2g 18 Eu 18 Eu 8 Eg 8 Eg + 1.612 1.706 1.727 1.727 1.821 1.874 1.911 1.945 + 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g 2 A1u 20 Eu + 1.945 1.964 1.982 1.982 2.018 2.262 2.349 2.360 + 20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g 7 B2u 21 Eu + 2.360 2.363 2.466 2.466 2.641 3.094 3.258 3.258 + 21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g 23 Eu 23 Eu + 4.016 + 16 B1g + + Beta MOs, Unrestricted + -- Occupied -- + -9.935 -9.935 -9.935 -9.935 -0.789 -0.563 -0.563 -0.462 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.450 -0.341 -0.313 -0.313 -0.298 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + -0.105 -0.105 -0.010 0.003 0.003 0.023 0.047 0.057 + 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 5 A1g + 0.058 0.061 0.075 0.075 0.088 0.088 0.094 0.103 + 1 B2u 2 B2g 5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 Eu + 0.103 0.107 0.142 0.148 0.181 0.181 0.184 0.194 + 6 Eu 6 A1g 2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu + 0.194 0.239 0.262 0.266 0.271 0.282 0.282 0.297 + 8 Eu 5 B1g 3 A2u 2 A2g 6 B1g 9 Eu 9 Eu 3 B2g + 0.332 0.332 0.339 0.344 0.389 0.400 0.400 0.408 + 3 Eg 3 Eg 8 A1g 1 B1u 3 B2u 10 Eu 10 Eu 9 A1g + 0.452 0.457 0.457 0.473 0.473 0.476 0.488 0.515 + 3 A2g 11 Eu 11 Eu 4 Eg 4 Eg 10 A1g 7 B1g 12 Eu + 0.515 0.542 0.579 0.589 0.591 0.591 0.600 0.688 + 12 Eu 4 A2u 4 B2g 8 B1g 13 Eu 13 Eu 5 A2u 5 Eg + 0.688 0.692 0.695 0.712 0.803 0.803 0.806 0.828 + 5 Eg 1 A1u 9 B1g 4 B2u 14 Eu 14 Eu 10 B1g 4 A2g + 0.834 0.834 0.889 0.889 0.946 1.051 1.090 1.108 + 6 Eg 6 Eg 15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g + 1.162 1.179 1.214 1.240 1.240 1.292 1.340 1.361 + 5 B2u 2 B1u 6 A2u 16 Eu 16 Eu 13 A1g 6 B2g 17 Eu + 1.361 1.440 1.447 1.468 1.468 1.481 1.575 1.575 + 17 Eu 12 B1g 14 A1g 7 Eg 7 Eg 5 A2g 18 Eu 18 Eu + 1.578 1.578 1.630 1.716 1.731 1.731 1.824 1.907 + 8 Eg 8 Eg 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g + 1.951 1.951 1.951 1.985 2.003 2.003 2.021 2.266 + 20 Eu 20 Eu 2 A1u 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g + 2.365 2.365 2.366 2.377 2.479 2.479 2.647 3.110 + 21 Eu 21 Eu 16 A1g 7 B2u 22 Eu 22 Eu 7 A2g 15 B1g + 3.277 3.277 4.033 + 23 Eu 23 Eu 16 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C 0.579933 0.560277 + 2 C 0.579933 0.560277 + 3 C 0.579933 0.560277 + 4 C 0.579933 0.560277 + 5 H -0.579933 -0.060277 + 6 H -0.579933 -0.060277 + 7 H -0.579933 -0.060277 + 8 H -0.579933 -0.060277 + -------------------------------------------------------- + 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 -22.4971 XY -0.0000 YY -22.4971 + XZ -0.0000 YZ -0.0000 ZZ -27.1117 + 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 -117.5974 XXXY -0.0000 XXYY -47.5206 + XYYY -0.0000 YYYY -117.5974 XXXZ 0.0000 + XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 + XXZZ -31.4795 XYZZ -0.0000 YYZZ -31.4795 + XZZZ -0.0000 YZZZ -0.0000 ZZZZ -35.7281 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriMar1915:57:322021FriMar1915:57:322021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@ + + Total job time: 9.82s(wall), 8.44s(cpu) + Fri Mar 19 15:57:32 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/SF-TDDFT/BLYP/AVDZ/q_chem b/D4h/spin-flip/SF-TDDFT/BLYP/AVDZ/q_chem new file mode 100644 index 0000000..c9e06a5 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/BLYP/AVDZ/q_chem @@ -0,0 +1,7 @@ +#!/bin/bash +#SBATCH --job-name=SF-BLYP +#SBATCH --nodes=1 +#SBATCH -n 8 +#SBATCH -p q-chem +#SBATCH --mem=20000 +qchem CBD_sf_td_BLYP_avdz.inp CBD_sf_td_BLYP_avdz.log diff --git a/D4h/spin-flip/SF-TDDFT/BLYP/AVDZ/slurm-1157381.out b/D4h/spin-flip/SF-TDDFT/BLYP/AVDZ/slurm-1157381.out new file mode 100644 index 0000000..99acb3b --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/BLYP/AVDZ/slurm-1157381.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/D4h/spin-flip/SF-TDDFT/BLYP/AVDZ +input file: CBD_sf_td_BLYP_avdz.inp +output file: CBD_sf_td_BLYP_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: qchem13562 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem13562 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem13562 +workdir0: /mnt/beegfs/tmpdir/qchem13562 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem13562/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem13562.0 -- /mnt/beegfs/tmpdir/qchem13562.-1 +rm -rf /mnt/beegfs/tmpdir/qchem13562 diff --git a/D4h/spin-flip/SF-TDDFT/BLYP/AVQZ/CBD_sf_td_BLYP_avqz.inp b/D4h/spin-flip/SF-TDDFT/BLYP/AVQZ/CBD_sf_td_BLYP_avqz.inp new file mode 100644 index 0000000..acac379 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/BLYP/AVQZ/CBD_sf_td_BLYP_avqz.inp @@ -0,0 +1,30 @@ +$comment +SF-BLYP +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end +$rem +JOBTYPE = sp +METHOD = BLYP +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 = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/D4h/spin-flip/SF-TDDFT/BLYP/AVQZ/CBD_sf_td_BLYP_avqz.log b/D4h/spin-flip/SF-TDDFT/BLYP/AVQZ/CBD_sf_td_BLYP_avqz.log new file mode 100644 index 0000000..f5f6705 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/BLYP/AVQZ/CBD_sf_td_BLYP_avqz.log @@ -0,0 +1,598 @@ + +Running Job 1 of 1 CBD_sf_td_BLYP_avqz.inp +qchem CBD_sf_td_BLYP_avqz.inp_13555.0 /mnt/beegfs/tmpdir/qchem13555/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_BLYP_avqz.inp_13555.0 /mnt/beegfs/tmpdir/qchem13555/ + 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 Fri Mar 19 15:57:22 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem13555// + 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-BLYP +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end +$rem +JOBTYPE = sp +METHOD = BLYP +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 = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.0177020000 -0.0000000000 0.0000000000 + 2 C 0.0000000000 1.0177020000 -0.0000000000 + 3 C -0.0000000000 -1.0177020000 0.0000000000 + 4 C -1.0177020000 0.0000000000 -0.0000000000 + 5 H 2.0924290000 -0.0000000000 0.0000000000 + 6 H 0.0000000000 2.0924290000 -0.0000000000 + 7 H -2.0924290000 0.0000000000 -0.0000000000 + 8 H -0.0000000000 -2.0924290000 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D4h NOp = 16 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 99.44981958 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) 1.439248 + C ( 3) 1.439248 2.035404 + C ( 4) 2.035404 1.439248 1.439248 + H ( 5) 1.074727 2.326795 2.326795 3.110131 + H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141 + H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141 + H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858 + H ( 7) + H ( 8) 2.959141 + + A cutoff of 1.0D-12 yielded 9128 shell pairs + There are 126416 function pairs ( 204748 Cartesian) + Smallest overlap matrix eigenvalue = 5.72E-07 + Linear dependence detected in AO basis + Tighter screening thresholds may be required for diffuse basis sets + Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues + Number of orthogonalized atomic orbitals = 503 + Maximum deviation from orthogonality = 3.302E-10 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000023 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: B88 Correlation: LYP + Using SG-1 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 -155.3027382047 6.55e-03 + 2 -154.5287322381 9.95e-04 + 3 -154.3289125328 1.55e-03 + 4 -154.6660093286 9.07e-05 + 5 -154.6669951456 2.01e-05 + 6 -154.6670408349 3.17e-06 + 7 -154.6670424654 5.44e-07 + 8 -154.6670425177 1.06e-07 + 9 -154.6670425192 2.04e-08 + 10 -154.6670425218 1.46e-09 + 11 -154.6670425222 1.14e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 261.18s wall 262.00s + = 2.003937586 + SCF energy in the final basis set = -154.6670425222 + Total energy in the final basis set = -154.6670425222 + + Spin-flip DFT calculation will be performed + CIS energy converged when residual is below 10e- 6 + NRoots was altered as: 8 --> 10 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 10 0 0.000000 0.000000 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = 1.3227 + Total energy for state 1: -154.61843598 au + : 0.0088 + S( 1) --> S( 2) amplitude = 1.0000 alpha + + Excited state 2: excitation energy (eV) = 1.3227 + Total energy for state 2: -154.61843598 au + : 1.0039 + S( 2) --> S( 2) amplitude = 1.0000 alpha + + Excited state 3: excitation energy (eV) = 1.3227 + Total energy for state 3: -154.61843598 au + : 1.0039 + S( 1) --> S( 1) amplitude = 1.0000 alpha + + Excited state 4: excitation energy (eV) = 1.3227 + Total energy for state 4: -154.61843598 au + : 0.0088 + S( 2) --> S( 1) amplitude = 1.0000 alpha + + Excited state 5: excitation energy (eV) = 3.8670 + Total energy for state 5: -154.52493316 au + : 1.0039 + S( 1) --> V( 1) amplitude = 1.0000 alpha + + Excited state 6: excitation energy (eV) = 3.8670 + Total energy for state 6: -154.52493316 au + : 1.0039 + S( 2) --> V( 1) amplitude = 1.0000 alpha + + Excited state 7: excitation energy (eV) = 4.1977 + Total energy for state 7: -154.51278113 au + : 1.0039 + S( 1) --> V( 3) amplitude = 1.0000 alpha + + Excited state 8: excitation energy (eV) = 4.1977 + Total energy for state 8: -154.51278113 au + : 1.0039 + S( 2) --> V( 3) amplitude = 1.0000 alpha + + Excited state 9: excitation energy (eV) = 4.1977 + Total energy for state 9: -154.51278113 au + : 1.0039 + S( 1) --> V( 2) amplitude = 1.0000 alpha + + Excited state 10: excitation energy (eV) = 4.1977 + Total energy for state 10: -154.51278113 au + : 1.0039 + S( 2) --> V( 2) amplitude = 1.0000 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 0.99s + System time 0.00s + Wall time 1.33s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- + -9.925 -9.925 -9.925 -9.924 -0.804 -0.580 -0.580 -0.469 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.463 -0.352 -0.343 -0.320 -0.320 -0.154 -0.154 + 2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + -0.013 -0.001 -0.001 0.016 0.019 0.025 0.041 0.045 + 4 A1g 4 Eu 4 Eu 1 B2u 3 B1g 2 A2u 5 A1g 2 B2g + 0.053 0.053 0.056 0.056 0.067 0.068 0.079 0.079 + 5 Eu 5 Eu 2 Eg 2 Eg 6 A1g 4 B1g 6 Eu 6 Eu + 0.091 0.118 0.132 0.136 0.136 0.144 0.144 0.158 + 2 B2u 1 A2g 7 A1g 7 Eu 7 Eu 8 Eu 8 Eu 3 A2u + 0.165 0.167 0.189 0.189 0.190 0.195 0.197 0.197 + 5 B1g 3 B2g 9 Eu 9 Eu 1 B1u 8 A1g 3 Eg 3 Eg + 0.213 0.221 0.239 0.239 0.241 0.244 0.253 0.263 + 6 B1g 2 A2g 4 Eg 4 Eg 3 B2u 9 A1g 4 A2u 10 Eu + 0.263 0.278 0.304 0.304 0.312 0.312 0.328 0.328 + 10 Eu 10 A1g 11 Eu 11 Eu 7 B1g 4 B2g 12 Eu 12 Eu + 0.331 0.339 0.342 0.342 0.348 0.348 0.352 0.377 + 3 A2g 4 B2u 5 Eg 5 Eg 13 Eu 13 Eu 1 A1u 5 A2u + 0.395 0.401 0.401 0.414 0.432 0.435 0.442 0.460 + 8 B1g 14 Eu 14 Eu 11 A1g 9 B1g 4 A2g 5 B2g 15 Eu + 0.460 0.466 0.479 0.479 0.518 0.524 0.525 0.532 + 15 Eu 12 A1g 6 Eg 6 Eg 2 B1u 6 A2u 5 B2u 16 Eu + 0.532 0.544 0.545 0.545 0.570 0.575 0.614 0.620 + 16 Eu 10 B1g 7 Eg 7 Eg 5 A2g 13 A1g 14 A1g 17 Eu + 0.620 0.630 0.630 0.649 0.650 0.664 0.684 0.684 + 17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 7 A2u 18 Eu 18 Eu + 0.694 0.712 0.716 0.716 0.724 0.726 0.737 0.759 + 15 A1g 12 B1g 19 Eu 19 Eu 3 B1u 7 B2g 6 B2u 2 A1u + 0.782 0.782 0.806 0.806 0.828 0.845 0.845 0.852 + 20 Eu 20 Eu 9 Eg 9 Eg 8 A2u 10 Eg 10 Eg 21 Eu + 0.852 0.853 0.854 0.912 0.914 0.928 0.928 0.964 + 21 Eu 13 B1g 16 A1g 6 A2g 14 B1g 22 Eu 22 Eu 8 B2g + 0.970 0.980 0.983 0.993 0.993 1.003 1.012 1.012 + 7 A2g 17 A1g 7 B2u 11 Eg 11 Eg 3 A1u 23 Eu 23 Eu + 1.017 1.017 1.066 1.066 1.086 1.097 1.100 1.102 + 24 Eu 24 Eu 4 B1u 18 A1g 9 A2u 8 B2u 10 A2u 15 B1g + 1.127 1.127 1.146 1.146 1.183 1.184 1.216 1.216 + 25 Eu 25 Eu 12 Eg 12 Eg 9 B2g 19 A1g 13 Eg 13 Eg + 1.216 1.226 1.278 1.304 1.304 1.340 1.340 1.349 + 8 A2g 16 B1g 9 B2u 26 Eu 26 Eu 27 Eu 27 Eu 14 Eg + 1.349 1.391 1.420 1.423 1.449 1.461 1.461 1.479 + 14 Eg 17 B1g 11 A2u 10 B2g 4 A1u 28 Eu 28 Eu 20 A1g + 1.486 1.504 1.525 1.525 1.565 1.613 1.617 1.620 + 10 B2u 21 A1g 29 Eu 29 Eu 9 A2g 18 B1g 5 B1u 12 A2u + 1.632 1.632 1.642 1.650 1.650 1.650 1.688 1.695 + 30 Eu 30 Eu 19 B1g 10 A2g 31 Eu 31 Eu 11 B2g 15 Eg + 1.695 1.704 1.816 1.816 1.836 1.836 1.847 1.853 + 15 Eg 22 A1g 16 Eg 16 Eg 32 Eu 32 Eu 23 A1g 17 Eg + 1.853 1.868 1.870 1.877 1.885 1.885 1.891 1.900 + 17 Eg 11 B2u 6 B1u 12 B2g 33 Eu 33 Eu 13 A2u 24 A1g + 1.906 1.919 1.933 1.934 1.956 1.962 1.992 2.003 + 20 B1g 25 A1g 5 A1u 11 A2g 21 B1g 14 A2u 13 B2g 18 Eg + 2.003 2.035 2.035 2.056 2.064 2.074 2.074 2.101 + 18 Eg 19 Eg 19 Eg 12 B2u 14 B2g 34 Eu 34 Eu 35 Eu + 2.101 2.114 2.143 2.169 2.169 2.183 2.183 2.192 + 35 Eu 7 B1u 15 A2u 36 Eu 36 Eu 20 Eg 20 Eg 22 B1g + 2.195 2.201 2.201 2.222 2.228 2.229 2.229 2.280 + 26 A1g 21 Eg 21 Eg 16 A2u 13 B2u 37 Eu 37 Eu 38 Eu + 2.280 2.320 2.320 2.335 2.370 2.371 2.384 2.395 + 38 Eu 22 Eg 22 Eg 12 A2g 27 A1g 14 B2u 23 B1g 39 Eu + 2.395 2.426 2.467 2.467 2.500 2.515 2.515 2.524 + 39 Eu 8 B1u 40 Eu 40 Eu 6 A1u 23 Eg 23 Eg 15 B2g + 2.524 2.545 2.572 2.572 2.578 2.592 2.619 2.629 + 13 A2g 15 B2u 41 Eu 41 Eu 7 A1u 17 A2u 28 A1g 24 B1g + 2.632 2.683 2.788 2.799 2.803 2.817 2.840 2.840 + 14 A2g 16 B2g 25 B1g 17 B2g 29 A1g 15 A2g 42 Eu 42 Eu + 2.851 2.851 2.852 2.911 2.920 2.971 2.971 2.996 + 43 Eu 43 Eu 16 B2u 30 A1g 18 A2u 24 Eg 24 Eg 26 B1g + 3.021 3.021 3.183 3.184 3.184 3.200 3.207 3.207 + 44 Eu 44 Eu 9 B1u 25 Eg 25 Eg 31 A1g 45 Eu 45 Eu + 3.272 3.304 3.325 3.325 3.372 3.372 3.375 3.426 + 27 B1g 18 B2g 46 Eu 46 Eu 26 Eg 26 Eg 8 A1u 47 Eu + 3.426 3.456 3.456 3.505 3.507 3.513 3.609 3.621 + 47 Eu 27 Eg 27 Eg 17 B2u 28 B1g 16 A2g 10 B1u 19 A2u + 3.630 3.630 3.650 3.684 3.718 3.718 3.727 3.727 + 48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu 50 Eu 50 Eu + 3.738 3.770 3.837 3.931 3.935 3.935 3.991 3.991 + 29 B1g 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg 29 Eg 29 Eg + 3.995 4.037 4.046 4.081 4.081 4.129 4.176 4.200 + 33 A1g 31 B1g 9 A1u 51 Eu 51 Eu 20 A2u 34 A1g 10 A1u + 4.281 4.281 4.299 4.324 4.328 4.382 4.382 4.503 + 30 Eg 30 Eg 35 A1g 18 A2g 19 B2u 52 Eu 52 Eu 53 Eu + 4.503 4.533 4.672 4.694 4.694 4.710 4.872 4.873 + 53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g 19 A2g 33 B1g + 4.998 4.998 5.099 5.187 5.237 5.245 5.335 5.339 + 55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u 21 A2u 37 A1g + 5.455 5.476 5.501 5.632 5.632 5.649 5.649 5.683 + 21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu 56 Eu 32 Eg + 5.683 5.733 5.772 5.863 5.878 5.899 5.917 5.917 + 32 Eg 22 B2g 23 A2u 24 A2u 11 A1u 38 A1g 33 Eg 33 Eg + 5.939 5.939 5.946 6.020 6.021 6.021 6.046 6.046 + 57 Eu 57 Eu 21 B2u 23 B2g 58 Eu 58 Eu 34 Eg 34 Eg + 6.086 6.114 6.122 6.186 6.188 6.188 6.252 6.264 + 22 B2u 13 B1u 35 B1g 24 B2g 59 Eu 59 Eu 21 A2g 39 A1g + 6.278 6.278 6.281 6.299 6.299 6.325 6.325 6.395 + 35 Eg 35 Eg 25 A2u 60 Eu 60 Eu 36 Eg 36 Eg 36 B1g + 6.430 6.443 6.460 6.460 6.489 6.573 6.573 6.581 + 14 B1u 23 B2u 61 Eu 61 Eu 40 A1g 37 Eg 37 Eg 22 A2g + 6.607 6.641 6.641 6.643 6.698 6.698 6.706 6.819 + 41 A1g 62 Eu 62 Eu 25 B2g 63 Eu 63 Eu 12 A1u 26 A2u + 6.821 6.829 6.829 6.879 6.924 6.924 7.010 7.033 + 23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu 38 B1g 39 Eg + 7.033 7.039 7.043 7.068 7.191 7.191 7.323 7.323 + 39 Eg 42 A1g 27 A2u 24 B2u 40 Eg 40 Eg 65 Eu 65 Eu + 7.361 7.399 7.417 7.417 7.454 7.455 7.533 7.593 + 25 B2u 13 A1u 66 Eu 66 Eu 39 B1g 24 A2g 26 B2g 43 A1g + 7.640 7.660 7.660 7.779 7.796 7.796 7.822 7.886 + 26 B2u 67 Eu 67 Eu 14 A1u 68 Eu 68 Eu 15 B1u 41 Eg + 7.886 7.913 8.084 8.122 8.157 8.199 8.240 8.240 + 41 Eg 40 B1g 27 B2g 28 A2u 44 A1g 25 A2g 42 Eg 42 Eg + 8.271 8.271 8.331 8.342 8.410 8.438 8.438 8.482 + 69 Eu 69 Eu 41 B1g 27 B2u 28 B2u 43 Eg 43 Eg 45 A1g + 8.493 8.520 8.601 8.601 8.742 8.742 8.808 8.835 + 42 B1g 26 A2g 70 Eu 70 Eu 71 Eu 71 Eu 16 B1u 43 B1g + 8.946 8.965 9.034 9.034 9.064 9.064 9.071 9.079 + 46 A1g 28 B2g 72 Eu 72 Eu 44 Eg 44 Eg 27 A2g 15 A1u + 9.178 9.190 9.190 9.262 9.336 9.336 9.469 9.521 + 29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg 47 A1g 44 B1g + 9.650 9.666 9.672 9.678 9.678 9.712 9.717 9.990 + 29 B2u 45 B1g 30 A2u 74 Eu 74 Eu 28 A2g 29 B2g 75 Eu + 9.990 10.132 10.132 10.216 10.216 10.310 10.385 10.539 + 75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g 29 A2g 30 B2g + 10.634 10.807 10.807 11.058 11.125 11.270 11.270 12.136 + 46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu 78 Eu 30 A2g + 12.201 12.789 12.789 13.669 24.711 24.870 24.898 24.898 + 49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g 80 Eu 80 Eu + + Beta MOs, Unrestricted + -- Occupied -- + -9.918 -9.918 -9.918 -9.917 -0.786 -0.562 -0.562 -0.463 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.450 -0.342 -0.314 -0.314 -0.298 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + -0.106 -0.106 -0.012 0.000 0.000 0.019 0.029 0.043 + 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 5 A1g + 0.044 0.055 0.055 0.055 0.060 0.060 0.068 0.070 + 2 B2g 5 Eu 5 Eu 1 B2u 2 Eg 2 Eg 6 A1g 4 B1g + 0.079 0.079 0.103 0.117 0.134 0.142 0.142 0.147 + 6 Eu 6 Eu 2 B2u 1 A2g 7 A1g 7 Eu 7 Eu 8 Eu + 0.147 0.160 0.167 0.170 0.191 0.191 0.196 0.196 + 8 Eu 3 A2u 3 B2g 5 B1g 9 Eu 9 Eu 1 B1u 8 A1g + 0.205 0.205 0.216 0.224 0.241 0.241 0.246 0.253 + 3 Eg 3 Eg 6 B1g 2 A2g 4 Eg 4 Eg 9 A1g 3 B2u + 0.257 0.271 0.271 0.278 0.304 0.304 0.313 0.323 + 4 A2u 10 Eu 10 Eu 10 A1g 11 Eu 11 Eu 4 B2g 7 B1g + 0.331 0.331 0.336 0.342 0.347 0.347 0.352 0.352 + 12 Eu 12 Eu 3 A2g 4 B2u 5 Eg 5 Eg 13 Eu 13 Eu + 0.353 0.385 0.400 0.403 0.403 0.416 0.433 0.436 + 1 A1u 5 A2u 8 B1g 14 Eu 14 Eu 11 A1g 9 B1g 4 A2g + 0.443 0.462 0.462 0.469 0.492 0.492 0.529 0.535 + 5 B2g 15 Eu 15 Eu 12 A1g 6 Eg 6 Eg 6 A2u 2 B1u + 0.535 0.535 0.539 0.553 0.553 0.555 0.572 0.578 + 16 Eu 16 Eu 5 B2u 7 Eg 7 Eg 10 B1g 5 A2g 13 A1g + 0.616 0.621 0.621 0.635 0.635 0.654 0.660 0.670 + 14 A1g 17 Eu 17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 7 A2u + 0.691 0.691 0.695 0.719 0.719 0.719 0.725 0.727 + 18 Eu 18 Eu 15 A1g 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u + 0.744 0.763 0.786 0.786 0.816 0.816 0.839 0.852 + 6 B2u 2 A1u 20 Eu 20 Eu 9 Eg 9 Eg 8 A2u 10 Eg + 0.852 0.855 0.855 0.861 0.865 0.914 0.919 0.932 + 10 Eg 21 Eu 21 Eu 16 A1g 13 B1g 6 A2g 14 B1g 22 Eu + 0.932 0.966 0.971 0.983 0.993 1.009 1.015 1.015 + 22 Eu 8 B2g 7 A2g 17 A1g 7 B2u 3 A1u 11 Eg 11 Eg + 1.015 1.015 1.021 1.021 1.068 1.079 1.093 1.102 + 23 Eu 23 Eu 24 Eu 24 Eu 18 A1g 4 B1u 9 A2u 15 B1g + 1.114 1.119 1.138 1.138 1.157 1.157 1.186 1.194 + 8 B2u 10 A2u 25 Eu 25 Eu 12 Eg 12 Eg 9 B2g 19 A1g + 1.223 1.230 1.230 1.232 1.286 1.311 1.311 1.346 + 8 A2g 13 Eg 13 Eg 16 B1g 9 B2u 26 Eu 26 Eu 27 Eu + 1.346 1.358 1.358 1.409 1.430 1.436 1.465 1.465 + 27 Eu 14 Eg 14 Eg 17 B1g 10 B2g 11 A2u 4 A1u 28 Eu + 1.465 1.482 1.495 1.509 1.530 1.530 1.566 1.615 + 28 Eu 20 A1g 10 B2u 21 A1g 29 Eu 29 Eu 9 A2g 18 B1g + 1.629 1.630 1.641 1.641 1.647 1.652 1.658 1.658 + 5 B1u 12 A2u 30 Eu 30 Eu 19 B1g 10 A2g 31 Eu 31 Eu + 1.700 1.701 1.701 1.711 1.830 1.830 1.836 1.836 + 11 B2g 15 Eg 15 Eg 22 A1g 16 Eg 16 Eg 32 Eu 32 Eu + 1.850 1.863 1.863 1.882 1.883 1.884 1.887 1.887 + 23 A1g 17 Eg 17 Eg 12 B2g 6 B1u 11 B2u 33 Eu 33 Eu + 1.894 1.911 1.915 1.931 1.939 1.940 1.960 1.983 + 13 A2u 24 A1g 20 B1g 25 A1g 11 A2g 5 A1u 21 B1g 14 A2u + 1.993 2.017 2.017 2.059 2.059 2.068 2.069 2.092 + 13 B2g 18 Eg 18 Eg 19 Eg 19 Eg 12 B2u 14 B2g 34 Eu + 2.092 2.112 2.112 2.128 2.159 2.177 2.177 2.201 + 34 Eu 35 Eu 35 Eu 7 B1u 15 A2u 36 Eu 36 Eu 22 B1g + 2.211 2.211 2.211 2.219 2.219 2.236 2.236 2.238 + 20 Eg 20 Eg 26 A1g 21 Eg 21 Eg 37 Eu 37 Eu 16 A2u + 2.261 2.286 2.286 2.336 2.336 2.347 2.389 2.389 + 13 B2u 38 Eu 38 Eu 22 Eg 22 Eg 12 A2g 27 A1g 14 B2u + 2.408 2.409 2.409 2.440 2.485 2.485 2.522 2.530 + 23 B1g 39 Eu 39 Eu 8 B1u 40 Eu 40 Eu 6 A1u 23 Eg + 2.530 2.532 2.534 2.558 2.582 2.582 2.604 2.605 + 23 Eg 13 A2g 15 B2g 15 B2u 41 Eu 41 Eu 7 A1u 17 A2u + 2.630 2.635 2.641 2.693 2.800 2.805 2.808 2.822 + 28 A1g 14 A2g 24 B1g 16 B2g 25 B1g 17 B2g 29 A1g 15 A2g + 2.851 2.851 2.860 2.860 2.870 2.919 2.937 2.983 + 42 Eu 42 Eu 43 Eu 43 Eu 16 B2u 30 A1g 18 A2u 24 Eg + 2.983 3.004 3.037 3.037 3.199 3.199 3.206 3.212 + 24 Eg 26 B1g 44 Eu 44 Eu 25 Eg 25 Eg 9 B1u 31 A1g + 3.219 3.219 3.298 3.308 3.332 3.332 3.391 3.398 + 45 Eu 45 Eu 27 B1g 18 B2g 46 Eu 46 Eu 8 A1u 26 Eg + 3.398 3.444 3.444 3.483 3.483 3.514 3.522 3.531 + 26 Eg 47 Eu 47 Eu 27 Eg 27 Eg 28 B1g 17 B2u 16 A2g + 3.622 3.632 3.634 3.634 3.659 3.687 3.729 3.729 + 10 B1u 19 A2u 48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu + 3.742 3.742 3.757 3.805 3.848 3.946 3.958 3.958 + 50 Eu 50 Eu 29 B1g 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg + 4.004 4.007 4.007 4.052 4.076 4.087 4.087 4.147 + 33 A1g 29 Eg 29 Eg 31 B1g 9 A1u 51 Eu 51 Eu 20 A2u + 4.193 4.218 4.299 4.299 4.304 4.329 4.355 4.386 + 34 A1g 10 A1u 30 Eg 30 Eg 35 A1g 18 A2g 19 B2u 52 Eu + 4.386 4.508 4.508 4.535 4.689 4.709 4.709 4.737 + 52 Eu 53 Eu 53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g + 4.876 4.883 5.008 5.008 5.107 5.193 5.259 5.273 + 19 A2g 33 B1g 55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u + 5.352 5.370 5.470 5.497 5.537 5.661 5.661 5.681 + 21 A2u 37 A1g 21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu + 5.681 5.713 5.713 5.750 5.814 5.892 5.906 5.928 + 56 Eu 32 Eg 32 Eg 22 B2g 23 A2u 24 A2u 11 A1u 38 A1g + 5.951 5.951 5.966 5.966 5.987 6.022 6.050 6.050 + 57 Eu 57 Eu 33 Eg 33 Eg 21 B2u 23 B2g 58 Eu 58 Eu + 6.081 6.081 6.127 6.143 6.149 6.218 6.222 6.222 + 34 Eg 34 Eg 22 B2u 13 B1u 35 B1g 24 B2g 59 Eu 59 Eu + 6.277 6.283 6.297 6.301 6.301 6.317 6.317 6.342 + 21 A2g 39 A1g 25 A2u 35 Eg 35 Eg 60 Eu 60 Eu 36 Eg + 6.342 6.421 6.448 6.464 6.478 6.478 6.513 6.584 + 36 Eg 36 B1g 23 B2u 14 B1u 61 Eu 61 Eu 40 A1g 37 Eg + 6.584 6.588 6.613 6.653 6.658 6.658 6.723 6.723 + 37 Eg 22 A2g 41 A1g 25 B2g 62 Eu 62 Eu 63 Eu 63 Eu + 6.732 6.839 6.850 6.857 6.857 6.905 6.948 6.948 + 12 A1u 26 A2u 23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu + 7.042 7.046 7.068 7.068 7.081 7.108 7.226 7.226 + 38 B1g 42 A1g 39 Eg 39 Eg 27 A2u 24 B2u 40 Eg 40 Eg + 7.331 7.331 7.388 7.425 7.425 7.430 7.468 7.478 + 65 Eu 65 Eu 25 B2u 66 Eu 66 Eu 13 A1u 39 B1g 24 A2g + 7.533 7.601 7.662 7.662 7.663 7.799 7.799 7.807 + 26 B2g 43 A1g 67 Eu 67 Eu 26 B2u 68 Eu 68 Eu 14 A1u + 7.840 7.912 7.912 7.933 8.084 8.127 8.156 8.201 + 15 B1u 41 Eg 41 Eg 40 B1g 27 B2g 28 A2u 44 A1g 25 A2g + 8.245 8.245 8.273 8.273 8.339 8.352 8.443 8.464 + 42 Eg 42 Eg 69 Eu 69 Eu 41 B1g 27 B2u 28 B2u 43 Eg + 8.464 8.490 8.508 8.519 8.605 8.605 8.742 8.742 + 43 Eg 45 A1g 42 B1g 26 A2g 70 Eu 70 Eu 71 Eu 71 Eu + 8.808 8.836 8.949 8.968 9.037 9.037 9.065 9.065 + 16 B1u 43 B1g 46 A1g 28 B2g 72 Eu 72 Eu 44 Eg 44 Eg + 9.072 9.090 9.183 9.192 9.192 9.278 9.341 9.341 + 27 A2g 15 A1u 29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg + 9.469 9.524 9.655 9.672 9.683 9.683 9.686 9.715 + 47 A1g 44 B1g 29 B2u 45 B1g 74 Eu 74 Eu 30 A2u 29 B2g + 9.716 9.990 9.990 10.147 10.147 10.217 10.217 10.314 + 28 A2g 75 Eu 75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g + 10.384 10.537 10.635 10.810 10.810 11.076 11.129 11.271 + 29 A2g 30 B2g 46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu + 11.271 12.137 12.201 12.789 12.789 13.670 24.723 24.883 + 78 Eu 30 A2g 49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g + 24.911 24.911 + 80 Eu 80 Eu + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.590669 0.494391 + 2 C -0.590669 0.494391 + 3 C -0.590669 0.494391 + 4 C -0.590669 0.494391 + 5 H 0.590669 0.005609 + 6 H 0.590669 0.005609 + 7 H 0.590669 0.005609 + 8 H 0.590669 0.005609 + -------------------------------------------------------- + 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 -22.3764 XY 0.0000 YY -22.3764 + XZ 0.0000 YZ -0.0000 ZZ -27.1579 + 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 -116.6811 XXXY 0.0000 XXYY -46.5953 + XYYY 0.0000 YYYY -116.6811 XXXZ -0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -31.4329 XYZZ -0.0000 YYZZ -31.4329 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -35.2554 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriMar1916:01:522021FriMar1916:01:522021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@ + + Total job time: 269.73s(wall), 267.59s(cpu) + Fri Mar 19 16:01:52 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/SF-TDDFT/BLYP/AVQZ/q_chem b/D4h/spin-flip/SF-TDDFT/BLYP/AVQZ/q_chem new file mode 100644 index 0000000..47db876 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/BLYP/AVQZ/q_chem @@ -0,0 +1,7 @@ +#!/bin/bash +#SBATCH --job-name=SF-BLYP +#SBATCH --nodes=1 +#SBATCH -n 8 +#SBATCH -p q-chem +#SBATCH --mem=20000 +qchem CBD_sf_td_BLYP_avqz.inp CBD_sf_td_BLYP_avqz.log diff --git a/D4h/spin-flip/SF-TDDFT/BLYP/AVQZ/slurm-1157383.out b/D4h/spin-flip/SF-TDDFT/BLYP/AVQZ/slurm-1157383.out new file mode 100644 index 0000000..8d4e9d5 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/BLYP/AVQZ/slurm-1157383.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/D4h/spin-flip/SF-TDDFT/BLYP/AVQZ +input file: CBD_sf_td_BLYP_avqz.inp +output file: CBD_sf_td_BLYP_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: qchem13555 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem13555 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem13555 +workdir0: /mnt/beegfs/tmpdir/qchem13555 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem13555/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem13555.0 -- /mnt/beegfs/tmpdir/qchem13555.-1 +rm -rf /mnt/beegfs/tmpdir/qchem13555 diff --git a/D4h/spin-flip/SF-TDDFT/BLYP/AVTZ/CBD_sf_td_BLYP_avtz.inp b/D4h/spin-flip/SF-TDDFT/BLYP/AVTZ/CBD_sf_td_BLYP_avtz.inp new file mode 100644 index 0000000..a42fdb0 --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/BLYP/AVTZ/CBD_sf_td_BLYP_avtz.inp @@ -0,0 +1,30 @@ +$comment +SF-BLYP +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end +$rem +JOBTYPE = sp +METHOD = BLYP +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 = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end diff --git a/D4h/spin-flip/SF-TDDFT/BLYP/AVTZ/CBD_sf_td_BLYP_avtz.log b/D4h/spin-flip/SF-TDDFT/BLYP/AVTZ/CBD_sf_td_BLYP_avtz.log new file mode 100644 index 0000000..c029e3d --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/BLYP/AVTZ/CBD_sf_td_BLYP_avtz.log @@ -0,0 +1,480 @@ + +Running Job 1 of 1 CBD_sf_td_BLYP_avtz.inp +qchem CBD_sf_td_BLYP_avtz.inp_13416.0 /mnt/beegfs/tmpdir/qchem13416/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_BLYP_avtz.inp_13416.0 /mnt/beegfs/tmpdir/qchem13416/ + 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 Fri Mar 19 15:57:22 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem13416// + 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-BLYP +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end +$rem +JOBTYPE = sp +METHOD = BLYP +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 = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.0177020000 -0.0000000000 0.0000000000 + 2 C 0.0000000000 1.0177020000 -0.0000000000 + 3 C -0.0000000000 -1.0177020000 0.0000000000 + 4 C -1.0177020000 0.0000000000 -0.0000000000 + 5 H 2.0924290000 -0.0000000000 0.0000000000 + 6 H 0.0000000000 2.0924290000 -0.0000000000 + 7 H -2.0924290000 0.0000000000 -0.0000000000 + 8 H -0.0000000000 -2.0924290000 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D4h NOp = 16 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 99.44981958 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) 1.439248 + C ( 3) 1.439248 2.035404 + C ( 4) 2.035404 1.439248 1.439248 + H ( 5) 1.074727 2.326795 2.326795 3.110131 + H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141 + H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141 + H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858 + H ( 7) + H ( 8) 2.959141 + + A cutoff of 1.0D-12 yielded 4260 shell pairs + There are 38516 function pairs ( 51904 Cartesian) + Smallest overlap matrix eigenvalue = 3.12E-06 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000023 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: B88 Correlation: LYP + Using SG-1 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 -155.2955466501 1.18e-02 + 2 -154.5176689831 1.80e-03 + 3 -154.3195837676 2.82e-03 + 4 -154.6546880649 1.57e-04 + 5 -154.6556087621 3.45e-05 + 6 -154.6556514349 5.47e-06 + 7 -154.6556529845 9.23e-07 + 8 -154.6556530279 1.89e-07 + 9 -154.6556530097 3.41e-08 + 10 -154.6556530299 4.74e-09 + 11 -154.6556530117 1.47e-09 + 12 -154.6556530163 8.93e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 38.81s wall 39.00s + = 2.003905564 + SCF energy in the final basis set = -154.6556530163 + Total energy in the final basis set = -154.6556530163 + + Spin-flip DFT calculation will be performed + CIS energy converged when residual is below 10e- 6 + NRoots was altered as: 8 --> 10 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 10 0 0.000000 0.000000 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = 1.3201 + Total energy for state 1: -154.60713863 au + : 0.0087 + S( 1) --> S( 2) amplitude = 1.0000 alpha + + Excited state 2: excitation energy (eV) = 1.3201 + Total energy for state 2: -154.60713863 au + : 1.0039 + S( 2) --> S( 2) amplitude = 1.0000 alpha + + Excited state 3: excitation energy (eV) = 1.3201 + Total energy for state 3: -154.60713863 au + : 1.0039 + S( 1) --> S( 1) amplitude = 1.0000 alpha + + Excited state 4: excitation energy (eV) = 1.3201 + Total energy for state 4: -154.60713863 au + : 0.0087 + S( 2) --> S( 1) amplitude = 1.0000 alpha + + Excited state 5: excitation energy (eV) = 3.8817 + Total energy for state 5: -154.51300351 au + : 1.0039 + S( 1) --> V( 1) amplitude = 1.0000 alpha + + Excited state 6: excitation energy (eV) = 3.8817 + Total energy for state 6: -154.51300351 au + : 1.0039 + S( 2) --> V( 1) amplitude = 1.0000 alpha + + Excited state 7: excitation energy (eV) = 4.2214 + Total energy for state 7: -154.50052019 au + : 1.0039 + S( 1) --> V( 3) amplitude = 1.0000 alpha + + Excited state 8: excitation energy (eV) = 4.2214 + Total energy for state 8: -154.50052019 au + : 1.0039 + S( 2) --> V( 3) amplitude = 1.0000 alpha + + Excited state 9: excitation energy (eV) = 4.2214 + Total energy for state 9: -154.50052019 au + : 1.0039 + S( 1) --> V( 2) amplitude = 1.0000 alpha + + Excited state 10: excitation energy (eV) = 4.2214 + Total energy for state 10: -154.50052019 au + : 1.0039 + S( 2) --> V( 2) amplitude = 1.0000 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 0.28s + System time 0.00s + Wall time 0.65s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- + -9.928 -9.928 -9.928 -9.927 -0.804 -0.580 -0.580 -0.469 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.463 -0.352 -0.343 -0.320 -0.320 -0.154 -0.154 + 2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + -0.012 0.000 0.000 0.016 0.020 0.033 0.047 0.052 + 4 A1g 4 Eu 4 Eu 1 B2u 3 B1g 2 A2u 5 A1g 2 B2g + 0.062 0.062 0.067 0.067 0.075 0.080 0.089 0.089 + 5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 A1g 6 Eu 6 Eu + 0.106 0.134 0.151 0.151 0.154 0.157 0.157 0.187 + 2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g + 0.191 0.209 0.225 0.225 0.235 0.236 0.240 0.243 + 3 A2u 3 B2g 9 Eu 9 Eu 6 B1g 1 B1u 2 A2g 8 A1g + 0.244 0.244 0.293 0.296 0.296 0.296 0.306 0.306 + 3 Eg 3 Eg 3 B2u 4 Eg 4 Eg 9 A1g 10 Eu 10 Eu + 0.332 0.359 0.359 0.362 0.363 0.376 0.376 0.379 + 10 A1g 11 Eu 11 Eu 4 A2u 7 B1g 12 Eu 12 Eu 3 A2g + 0.397 0.410 0.413 0.413 0.423 0.459 0.464 0.464 + 4 B2g 4 B2u 13 Eu 13 Eu 5 A2u 1 A1u 5 Eg 5 Eg + 0.466 0.503 0.541 0.541 0.549 0.550 0.603 0.603 + 8 B1g 9 B1g 14 Eu 14 Eu 11 A1g 4 A2g 15 Eu 15 Eu + 0.604 0.611 0.611 0.613 0.639 0.684 0.698 0.698 + 5 B2g 6 Eg 6 Eg 10 B1g 12 A1g 5 B2u 16 Eu 16 Eu + 0.707 0.716 0.721 0.765 0.773 0.773 0.776 0.788 + 2 B1u 6 A2u 11 B1g 5 A2g 7 Eg 7 Eg 13 A1g 17 Eu + 0.788 0.815 0.816 0.844 0.855 0.855 0.886 0.886 + 17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg 18 Eu 18 Eu + 0.900 0.929 0.929 0.939 0.955 0.964 0.974 1.003 + 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 6 B2u 15 A1g 13 B1g + 1.013 1.013 1.016 1.028 1.028 1.056 1.071 1.071 + 20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 14 B1g 10 Eg 10 Eg + 1.111 1.111 1.139 1.158 1.168 1.217 1.228 1.228 + 21 Eu 21 Eu 8 A2u 6 A2g 16 A1g 15 B1g 22 Eu 22 Eu + 1.234 1.239 1.309 1.309 1.319 1.338 1.344 1.355 + 7 B2u 17 A1g 23 Eu 23 Eu 8 B2g 3 A1u 9 A2u 11 Eg + 1.355 1.438 1.474 1.479 1.479 1.490 1.551 1.566 + 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g 8 B2u 25 Eu + 1.566 1.595 1.612 1.612 1.612 1.641 1.702 1.715 + 25 Eu 9 B2g 10 A2u 12 Eg 12 Eg 8 A2g 16 B1g 13 Eg + 1.715 1.720 1.720 1.745 1.801 1.814 1.814 1.840 + 13 Eg 26 Eu 26 Eu 17 B1g 19 A1g 27 Eu 27 Eu 18 B1g + 1.855 1.897 1.950 1.950 1.987 1.987 2.073 2.104 + 9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu 10 B2u 4 A1u + 2.117 2.117 2.123 2.276 2.318 2.374 2.378 2.540 + 29 Eu 29 Eu 9 A2g 20 A1g 19 B1g 11 A2u 10 A2g 30 Eu + 2.540 2.591 2.615 2.725 2.725 2.747 2.761 2.824 + 30 Eu 21 A1g 20 B1g 15 Eg 15 Eg 12 A2u 22 A1g 11 B2g + 2.830 2.849 2.853 2.885 2.885 2.970 2.999 2.999 + 11 B2u 13 A2u 5 B1u 31 Eu 31 Eu 12 B2g 32 Eu 32 Eu + 3.095 3.095 3.130 3.152 3.163 3.173 3.173 3.176 + 16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 17 Eg 17 Eg 21 B1g + 3.210 3.224 3.224 3.332 3.370 3.370 3.400 3.405 + 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg 24 A1g 34 Eu + 3.405 3.440 3.507 3.527 3.527 3.533 3.533 3.534 + 34 Eu 22 B1g 12 B2u 35 Eu 35 Eu 19 Eg 19 Eg 25 A1g + 3.573 3.608 3.608 3.639 3.698 3.699 3.772 3.778 + 5 A1u 36 Eu 36 Eu 26 A1g 14 B2g 23 B1g 12 A2g 20 Eg + 3.778 3.819 3.819 3.907 3.907 3.925 3.948 3.949 + 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u 13 B2u 6 A1u + 4.068 4.150 4.150 4.162 4.162 4.228 4.229 4.238 + 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 14 B2u 25 B1g 13 A2g + 4.345 4.345 4.380 4.446 4.572 4.572 4.593 4.645 + 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg 15 B2g 26 B1g + 4.663 4.666 4.714 4.740 4.740 4.927 4.932 5.062 + 16 A2u 15 B2u 7 A1u 41 Eu 41 Eu 27 B1g 28 A1g 14 A2g + 5.103 5.103 5.209 5.209 5.342 5.423 5.465 5.465 + 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g 43 Eu 43 Eu + 5.527 5.771 5.817 5.817 6.003 6.427 6.427 6.663 + 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu 45 Eu 16 A2g + 7.159 13.984 14.743 16.139 16.139 + 29 B1g 30 A1g 30 B1g 46 Eu 46 Eu + + Beta MOs, Unrestricted + -- Occupied -- + -9.921 -9.921 -9.921 -9.921 -0.787 -0.562 -0.562 -0.462 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.450 -0.342 -0.314 -0.314 -0.298 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + -0.105 -0.105 -0.011 0.001 0.001 0.021 0.037 0.049 + 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 5 A1g + 0.051 0.056 0.063 0.063 0.073 0.073 0.077 0.082 + 2 B2g 1 B2u 5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 A1g + 0.089 0.089 0.118 0.132 0.155 0.157 0.157 0.162 + 6 Eu 6 Eu 2 B2u 1 A2g 7 A1g 7 Eu 7 Eu 8 Eu + 0.162 0.193 0.193 0.209 0.227 0.227 0.239 0.244 + 8 Eu 5 B1g 3 A2u 3 B2g 9 Eu 9 Eu 6 B1g 2 A2g + 0.246 0.246 0.249 0.249 0.299 0.303 0.303 0.305 + 8 A1g 1 B1u 3 Eg 3 Eg 9 A1g 4 Eg 4 Eg 3 B2u + 0.313 0.313 0.332 0.360 0.360 0.371 0.375 0.382 + 10 Eu 10 Eu 10 A1g 11 Eu 11 Eu 4 A2u 7 B1g 12 Eu + 0.382 0.382 0.398 0.416 0.416 0.416 0.433 0.462 + 12 Eu 3 A2g 4 B2g 4 B2u 13 Eu 13 Eu 5 A2u 1 A1u + 0.474 0.474 0.475 0.503 0.542 0.542 0.551 0.552 + 5 Eg 5 Eg 8 B1g 9 B1g 14 Eu 14 Eu 11 A1g 4 A2g + 0.606 0.606 0.606 0.620 0.625 0.625 0.646 0.698 + 5 B2g 15 Eu 15 Eu 10 B1g 6 Eg 6 Eg 12 A1g 5 B2u + 0.700 0.700 0.724 0.729 0.732 0.766 0.779 0.779 + 16 Eu 16 Eu 6 A2u 2 B1u 11 B1g 5 A2g 7 Eg 7 Eg + 0.782 0.791 0.791 0.819 0.827 0.851 0.866 0.866 + 13 A1g 17 Eu 17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg + 0.899 0.899 0.909 0.938 0.938 0.939 0.959 0.977 + 18 Eu 18 Eu 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 15 A1g + 0.979 1.003 1.016 1.016 1.023 1.043 1.043 1.066 + 6 B2u 13 B1g 20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 14 B1g + 1.082 1.082 1.114 1.114 1.155 1.162 1.172 1.223 + 10 Eg 10 Eg 21 Eu 21 Eu 8 A2u 6 A2g 16 A1g 15 B1g + 1.236 1.236 1.246 1.248 1.315 1.315 1.326 1.350 + 22 Eu 22 Eu 17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u + 1.355 1.382 1.382 1.443 1.490 1.491 1.491 1.503 + 9 A2u 11 Eg 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g + 1.576 1.581 1.581 1.598 1.630 1.630 1.635 1.657 + 8 B2u 25 Eu 25 Eu 9 B2g 12 Eg 12 Eg 10 A2u 8 A2g + 1.718 1.724 1.724 1.736 1.736 1.761 1.807 1.830 + 16 B1g 26 Eu 26 Eu 13 Eg 13 Eg 17 B1g 19 A1g 27 Eu + 1.830 1.849 1.870 1.905 1.968 1.968 1.993 1.993 + 27 Eu 18 B1g 9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu + 2.094 2.124 2.127 2.127 2.138 2.304 2.330 2.383 + 10 B2u 9 A2g 29 Eu 29 Eu 4 A1u 20 A1g 19 B1g 10 A2g + 2.407 2.556 2.556 2.598 2.627 2.766 2.766 2.772 + 11 A2u 30 Eu 30 Eu 21 A1g 20 B1g 15 Eg 15 Eg 12 A2u + 2.779 2.843 2.867 2.872 2.880 2.893 2.893 2.985 + 22 A1g 11 B2g 13 A2u 11 B2u 5 B1u 31 Eu 31 Eu 12 B2g + 3.019 3.019 3.122 3.122 3.140 3.154 3.185 3.196 + 32 Eu 32 Eu 16 Eg 16 Eg 23 A1g 13 B2g 21 B1g 14 A2u + 3.197 3.197 3.233 3.251 3.251 3.346 3.393 3.393 + 17 Eg 17 Eg 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg + 3.414 3.420 3.420 3.470 3.539 3.547 3.547 3.550 + 24 A1g 34 Eu 34 Eu 22 B1g 12 B2u 35 Eu 35 Eu 25 A1g + 3.560 3.560 3.586 3.623 3.623 3.647 3.704 3.718 + 19 Eg 19 Eg 5 A1u 36 Eu 36 Eu 26 A1g 14 B2g 23 B1g + 3.803 3.808 3.808 3.821 3.821 3.913 3.913 3.938 + 12 A2g 20 Eg 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u + 3.975 3.985 4.090 4.154 4.154 4.179 4.179 4.239 + 13 B2u 6 A1u 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 13 A2g + 4.240 4.265 4.367 4.367 4.390 4.453 4.580 4.580 + 25 B1g 14 B2u 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg + 4.596 4.650 4.671 4.679 4.740 4.740 4.740 4.937 + 15 B2g 26 B1g 15 B2u 16 A2u 7 A1u 41 Eu 41 Eu 28 A1g + 4.944 5.059 5.121 5.121 5.215 5.215 5.343 5.428 + 27 B1g 14 A2g 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g + 5.468 5.468 5.530 5.793 5.824 5.824 6.006 6.430 + 43 Eu 43 Eu 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu + 6.430 6.667 7.165 13.996 14.756 16.151 16.151 + 45 Eu 16 A2g 29 B1g 30 A1g 30 B1g 46 Eu 46 Eu + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.454483 0.523632 + 2 C -0.454483 0.523632 + 3 C -0.454483 0.523632 + 4 C -0.454483 0.523632 + 5 H 0.454483 -0.023632 + 6 H 0.454483 -0.023632 + 7 H 0.454483 -0.023632 + 8 H 0.454483 -0.023632 + -------------------------------------------------------- + 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 -22.3797 XY -0.0000 YY -22.3797 + XZ 0.0000 YZ 0.0000 ZZ -27.1934 + 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 -116.7038 XXXY -0.0000 XXYY -46.6097 + XYYY -0.0000 YYYY -116.7038 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -31.4960 XYZZ -0.0000 YYZZ -31.4960 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -35.3750 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriMar1915:58:052021FriMar1915:58:052021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@ + + Total job time: 43.03s(wall), 39.98s(cpu) + Fri Mar 19 15:58:05 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/SF-TDDFT/BLYP/AVTZ/q_chem b/D4h/spin-flip/SF-TDDFT/BLYP/AVTZ/q_chem new file mode 100644 index 0000000..a4b519d --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/BLYP/AVTZ/q_chem @@ -0,0 +1,7 @@ +#!/bin/bash +#SBATCH --job-name=SF-BLYP +#SBATCH --nodes=1 +#SBATCH -n 8 +#SBATCH -p q-chem +#SBATCH --mem=20000 +qchem CBD_sf_td_BLYP_avtz.inp CBD_sf_td_BLYP_avtz.log diff --git a/D4h/spin-flip/SF-TDDFT/BLYP/AVTZ/slurm-1157382.out b/D4h/spin-flip/SF-TDDFT/BLYP/AVTZ/slurm-1157382.out new file mode 100644 index 0000000..74efa8b --- /dev/null +++ b/D4h/spin-flip/SF-TDDFT/BLYP/AVTZ/slurm-1157382.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/D4h/spin-flip/SF-TDDFT/BLYP/AVTZ +input file: CBD_sf_td_BLYP_avtz.inp +output file: CBD_sf_td_BLYP_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: qchem13416 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem13416 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem13416 +workdir0: /mnt/beegfs/tmpdir/qchem13416 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem13416/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem13416.0 -- /mnt/beegfs/tmpdir/qchem13416.-1 +rm -rf /mnt/beegfs/tmpdir/qchem13416 diff --git a/D4h/spin-flip/SF-TDDFT/functional.sh b/D4h/spin-flip/SF-TDDFT/functional.sh index 314a4d3..879541c 100755 --- a/D4h/spin-flip/SF-TDDFT/functional.sh +++ b/D4h/spin-flip/SF-TDDFT/functional.sh @@ -42,8 +42,9 @@ echo '$end' >> CBD_sf_td_$1_6_31G_d.inp echo -e '#!/bin/bash' > q_chem echo -e "#SBATCH --job-name=SF-$1" >> q_chem echo -e '#SBATCH --nodes=1' >> q_chem -echo -e '#SBATCH -n 16' >> q_chem +echo -e '#SBATCH -n 8' >> q_chem echo -e '#SBATCH -p q-chem' >> q_chem +echo -e '#SBATCH --mem=20000' >> q_chem echo -e "qchem CBD_sf_td_$1_6_31G_d.inp CBD_sf_td_$1_6_31G_d.log" >> q_chem @@ -87,8 +88,9 @@ echo '$end' >> CBD_sf_td_$1_avdz.inp echo -e '#!/bin/bash' > q_chem echo -e "#SBATCH --job-name=SF-$1" >> q_chem echo -e '#SBATCH --nodes=1' >> q_chem -echo -e '#SBATCH -n 16' >> q_chem +echo -e '#SBATCH -n 8' >> q_chem echo -e '#SBATCH -p q-chem' >> q_chem +echo -e '#SBATCH --mem=20000' >> q_chem echo -e "qchem CBD_sf_td_$1_avdz.inp CBD_sf_td_$1_avdz.log" >> q_chem @@ -132,8 +134,9 @@ echo '$end' >> CBD_sf_td_$1_avtz.inp echo -e '#!/bin/bash' > q_chem echo -e "#SBATCH --job-name=SF-$1" >> q_chem echo -e '#SBATCH --nodes=1' >> q_chem -echo -e '#SBATCH -n 16' >> q_chem +echo -e '#SBATCH -n 8' >> q_chem echo -e '#SBATCH -p q-chem' >> q_chem +echo -e '#SBATCH --mem=20000' >> q_chem echo -e "qchem CBD_sf_td_$1_avtz.inp CBD_sf_td_$1_avtz.log" >> q_chem @@ -177,8 +180,9 @@ echo '$end' >> CBD_sf_td_$1_avqz.inp echo -e '#!/bin/bash' > q_chem echo -e "#SBATCH --job-name=SF-$1" >> q_chem echo -e '#SBATCH --nodes=1' >> q_chem -echo -e '#SBATCH -n 16' >> q_chem +echo -e '#SBATCH -n 8' >> q_chem echo -e '#SBATCH -p q-chem' >> q_chem +echo -e '#SBATCH --mem=20000' >> q_chem echo -e "qchem CBD_sf_td_$1_avqz.inp CBD_sf_td_$1_avqz.log" >> q_chem