diff --git a/output/Be/be_cam_b3lyp.inp b/output/Be/be_cam_b3lyp.inp new file mode 100644 index 0000000..57acb90 --- /dev/null +++ b/output/Be/be_cam_b3lyp.inp @@ -0,0 +1,24 @@ +$comment +SF-CAM-B3LYP +$end + +$molecule +0 3 +Be 0 0 0 +$end + +$rem +JOBTYPE = sp +METHOD = CAM-B3LYP +BASIS = 6-31G +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +RPA = FALSE +N_FROZEN_CORE = 0 +$end diff --git a/output/Be/be_cam_b3lyp.log b/output/Be/be_cam_b3lyp.log new file mode 100644 index 0000000..ac5cef9 --- /dev/null +++ b/output/Be/be_cam_b3lyp.log @@ -0,0 +1,387 @@ + +Running Job 1 of 1 be_cam_b3lyp.inp +qchem be_cam_b3lyp.inp_20662.0 /mnt/beegfs/tmpdir/qchem20662/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s be_cam_b3lyp.inp_20662.0 /mnt/beegfs/tmpdir/qchem20662/ + 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 Tue Feb 23 09:06:24 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem20662// + Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 +Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: + MEM_TOTAL 5000 +NAlpha2: 6 +NElect 4 +Mult 3 + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$comment +SF-CAM-B3LYP +$end + +$molecule +0 3 +Be 0 0 0 +$end + +$rem +JOBTYPE = sp +METHOD = CAM-B3LYP +BASIS = 6-31G +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +RPA = FALSE +N_FROZEN_CORE = 0 +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 Be 0.0000000000 0.0000000000 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Kh NOp =*** + Largest Abelian Subgroup D2h NOp = 1 + Nuclear Repulsion Energy = 0.00000000 hartrees + There are 3 alpha and 1 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 6-31G + There are 3 shells and 9 basis functions + + Total QAlloc Memory Limit 5000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + A cutoff of 1.0D-12 yielded 6 shell pairs + There are 57 function pairs + Smallest overlap matrix eigenvalue = 1.29E-01 + + Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 + + Standard Electronic Orientation quadrupole field applied + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 4.000000 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: 0.1900 Hartree-Fock + 0.3500 B88 + 0.4600 muB88 + LR-HF + Correlation: 0.1900 VWN5 + 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 -14.6442709570 5.36e-03 + 2 -14.5450795886 5.84e-03 + 3 -14.5497652022 3.29e-03 + 4 -14.5519449588 2.43e-04 + 5 -14.5519535984 6.67e-05 + 6 -14.5519544963 2.67e-06 + 7 -14.5519544977 2.71e-08 + 8 -14.5519544977 3.75e-09 + 9 -14.5519544977 1.15e-11 Convergence criterion met + --------------------------------------- + SCF time: CPU 0.12s wall 0.00s + = 2.000000107 + SCF energy in the final basis set = -14.5519544977 + Total energy in the final basis set = -14.5519544977 + + Spin-flip DFT calculation will be performed + CIS energy converged when residual is below 10e- 6 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 16 4 0.037936 0.008732 + 2 20 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) = -2.2319 + Total energy for state 1: -14.63397498 au + : 0.0014 + S( 2) --> S( 1) amplitude = 0.9950 alpha + + Excited state 2: excitation energy (eV) = 0.9546 + Total energy for state 2: -14.51687236 au + : 1.9597 + S( 1) --> S( 1) amplitude = 0.7955 alpha + S( 2) --> V( 2) amplitude = -0.6001 alpha + + Excited state 3: excitation energy (eV) = 1.2202 + Total energy for state 3: -14.50711271 au + : 1.0000 + S( 2) --> V( 1) amplitude = 0.9956 alpha + + Excited state 4: excitation energy (eV) = 1.2202 + Total energy for state 4: -14.50711271 au + : 1.0000 + S( 2) --> S( 2) amplitude = 0.9956 alpha + + Excited state 5: excitation energy (eV) = 2.3221 + Total energy for state 5: -14.46661970 au + : 0.0432 + S( 1) --> S( 1) amplitude = 0.6027 alpha + S( 2) --> V( 2) amplitude = 0.7941 alpha + + Excited state 6: excitation energy (eV) = 4.7882 + Total energy for state 6: -14.37599133 au + : 1.0000 + S( 1) --> V( 1) amplitude = 0.9947 alpha + + Excited state 7: excitation energy (eV) = 4.7882 + Total energy for state 7: -14.37599133 au + : 1.0000 + S( 1) --> S( 2) amplitude = 0.9947 alpha + + Excited state 8: excitation energy (eV) = 5.7016 + Total energy for state 8: -14.34242556 au + : 0.0081 + S( 1) --> V( 2) amplitude = 0.9912 alpha + + Excited state 9: excitation energy (eV) = 9.5378 + Total energy for state 9: -14.20144681 au + : 1.0000 + S( 2) --> V( 4) amplitude = 0.9956 alpha + + Excited state 10: excitation energy (eV) = 9.5378 + Total energy for state 10: -14.20144681 au + : 1.0000 + S( 2) --> V( 3) amplitude = 0.9956 alpha + + Excited state 11: excitation energy (eV) = 9.9622 + Total energy for state 11: -14.18584942 au + : 0.9976 + S( 2) --> V( 5) amplitude = 0.9878 alpha + + Excited state 12: excitation energy (eV) = 10.6507 + Total energy for state 12: -14.16054719 au + : 0.9982 + S( 1) --> V( 5) amplitude = 0.1712 alpha + S( 2) --> V( 6) amplitude = 0.9836 alpha + + Excited state 13: excitation energy (eV) = 13.1320 + Total energy for state 13: -14.06936223 au + : 1.0000 + S( 1) --> V( 4) amplitude = 0.9947 alpha + + Excited state 14: excitation energy (eV) = 13.1320 + Total energy for state 14: -14.06936223 au + : 1.0000 + S( 1) --> V( 3) amplitude = 0.9947 alpha + + Excited state 15: excitation energy (eV) = 13.9190 + Total energy for state 15: -14.04044059 au + : 0.9924 + S( 1) --> V( 5) amplitude = 0.9798 alpha + S( 2) --> V( 6) amplitude = -0.1713 alpha + + Excited state 16: excitation energy (eV) = 14.4877 + Total energy for state 16: -14.01954043 au + : 0.9995 + S( 1) --> V( 6) amplitude = 0.9907 alpha + + Excited state 17: excitation energy (eV) = 104.9796 + Total energy for state 17: -10.69402351 au + : 1.0008 + D( 1) --> S( 1) amplitude = 0.9928 + + Excited state 18: excitation energy (eV) = 108.5118 + Total energy for state 18: -10.56421928 au + : 2.0000 + D( 1) --> V( 1) amplitude = 0.9784 + D( 1) --> V( 4) amplitude = -0.2069 + + Excited state 19: excitation energy (eV) = 108.5118 + Total energy for state 19: -10.56421927 au + : 2.0000 + D( 1) --> S( 2) amplitude = 0.9784 + D( 1) --> V( 3) amplitude = -0.2069 + + Excited state 20: excitation energy (eV) = 109.4347 + Total energy for state 20: -10.53030466 au + : 1.0004 + D( 1) --> V( 2) amplitude = 0.9777 + D( 1) --> V( 5) amplitude = 0.2099 + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 0.02s + System time 0.00s + Wall time 0.06s + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- + -4.1706 -0.3201 -0.1809 + -- Virtual -- + -0.0060 -0.0060 0.3108 0.3302 0.3302 0.3486 + + Beta MOs + -- Occupied -- + -4.1493 + -- Virtual -- + -0.0808 0.0328 0.0328 0.0619 0.3369 0.3369 0.3647 0.3785 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 Be -0.000000 2.000000 + -------------------------------------------------------- + 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 -5.7905 XY -0.0000 YY -10.4667 + XZ 0.0000 YZ 0.0000 ZZ -5.7905 + 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 -11.1269 XXXY -0.0000 XXYY -6.5910 + XYYY -0.0000 YYYY -28.4191 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -3.7090 XYZZ -0.0000 YYZZ -6.5910 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -11.1269 + ----------------------------------------------------------------- + + STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM + + Translational Enthalpy: 0.889 kcal/mol + Rotational Enthalpy: 0.000 kcal/mol + Vibrational Enthalpy: 0.000 kcal/mol + gas constant (RT): 0.592 kcal/mol + Translational Entropy: 32.544 cal/mol.K + Rotational Entropy: 0.000 cal/mol.K + Vibrational Entropy: 0.000 cal/mol.K + + Total Enthalpy: 1.481 kcal/mol + Total Entropy: 32.544 cal/mol.K + + ----------------------------------------------------------------- + +Archival summary: +1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\6-31G\e1(3)\emonino\TueFeb2309:06:242021TueFeb2309:06:242021\0\\#,ProcedureUnspecified,6-31G,\\0,3\Be\\\@ + + Total job time: 0.47s(wall), 0.21s(cpu) + Tue Feb 23 09:06:24 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_cam_b3lyp.inp b/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_cam_b3lyp.inp new file mode 100644 index 0000000..e75d1ce --- /dev/null +++ b/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_cam_b3lyp.inp @@ -0,0 +1,42 @@ +$comment +SF-CAM-B3LYP +$end + +$molecule +0 3 +C +C 1 ccs +C 2 ccd 1 ccc +C 3 ccs 2 ccc 1 dihh +H 1 hc 2 hccs 3 dihc +H 2 hc 3 hccd 4 dihc +H 3 hc 4 hccs 1 dihc +H 4 hc 1 hccd 2 dihc + +ccs 1.566000 +ccd 1.343000 +hc 1.074000 +ccc 90.000 +hccs 134.910 +hccd 135.090 +dihh 0.000 +dihc 180.000 + +$end + +$rem +JOBTYPE = sp +METHOD = CAM-B3LYP +BASIS = CC-PVTZ +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 500 +MAX_CIS_CYCLES = 500 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +N_FROZEN_CORE = 0 +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +RPA = FALSE +$end diff --git a/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_cam_b3lyp.log b/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_cam_b3lyp.log new file mode 100644 index 0000000..f516472 --- /dev/null +++ b/output/cbutadiene/SF-TDDFT/cbutadiene_rect_sf_cam_b3lyp.log @@ -0,0 +1,549 @@ + +Running Job 1 of 1 cbutadiene_rect_sf_cam_b3lyp.inp +qchem cbutadiene_rect_sf_cam_b3lyp.inp_27249.0 /mnt/beegfs/tmpdir/qchem27249/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_cam_b3lyp.inp_27249.0 /mnt/beegfs/tmpdir/qchem27249/ + 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 Tue Feb 23 08:23:25 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem27249// + 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-CAM-B3LYP +$end + +$molecule +0 3 +C +C 1 ccs +C 2 ccd 1 ccc +C 3 ccs 2 ccc 1 dihh +H 1 hc 2 hccs 3 dihc +H 2 hc 3 hccd 4 dihc +H 3 hc 4 hccs 1 dihc +H 4 hc 1 hccd 2 dihc + +ccs 1.566000 +ccd 1.343000 +hc 1.074000 +ccc 90.000 +hccs 134.910 +hccd 135.090 +dihh 0.000 +dihc 180.000 + +$end + +$rem +JOBTYPE = sp +METHOD = CAM-B3LYP +BASIS = CC-PVTZ +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 500 +MAX_CIS_CYCLES = 500 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +N_FROZEN_CORE = 0 +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.7830000000 0.6715000000 -0.0000000000 + 2 C -0.7830000000 0.6715000000 0.0000000000 + 3 C -0.7830000000 -0.6715000000 0.0000000000 + 4 C 0.7830000000 -0.6715000000 -0.0000000000 + 5 H 1.5412388325 1.4321246597 -0.0000000000 + 6 H -1.5412388325 1.4321246597 0.0000000000 + 7 H -1.5412388325 -1.4321246597 0.0000000000 + 8 H 1.5412388325 -1.4321246597 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 98.88215601 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 cc-pVTZ + There are 64 shells and 200 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) 1.566000 + C ( 3) 2.063009 1.343000 + C ( 4) 1.343000 2.063009 1.566000 + H ( 5) 1.074000 2.445534 3.134856 2.236104 + H ( 6) 2.445534 1.074000 2.236104 3.134856 3.082478 + H ( 7) 3.134856 2.236104 1.074000 2.445534 4.207801 2.864249 + H ( 8) 2.236104 3.134856 2.445534 1.074000 2.864249 4.207801 + H ( 7) + H ( 8) 3.082478 + + A cutoff of 1.0D-12 yielded 2050 shell pairs + There are 20280 function pairs + Smallest overlap matrix eigenvalue = 3.76E-05 + + Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000145 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 10.376820 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: 0.1900 Hartree-Fock + 0.3500 B88 + 0.4600 muB88 + LR-HF + Correlation: 0.1900 VWN5 + 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 -39.6080643619 2.23e-02 + 2 -341.1311255826 3.47e+00 + 3 -340.1216276170 3.47e+00 + 4 -339.7838206977 3.47e+00 + 5 -340.4374181545 3.47e+00 + 6 -339.9295340114 3.47e+00 + 7 -341.7856889121 3.47e+00 + 8 -341.9512189539 3.47e+00 + 9 -341.8917202326 3.47e+00 + 10 -344.8744481450 3.47e+00 + 11 -344.0386604062 3.47e+00 + 12 -345.1320252932 3.47e+00 + 13 -345.0765649124 3.47e+00 + 14 -335.5233900683 3.47e+00 + 15 -337.7260825286 3.46e+00 + 16 -336.6449706965 3.47e+00 + 17 -23.8405685031 1.55e-01 + 18 -145.7419332630 3.57e-02 + 19 -147.0404199252 1.68e-02 + 20 -151.8228589606 1.12e-02 + 21 -154.5508728413 1.25e-03 + 22 -154.5945005744 2.71e-04 + 23 -154.5957558131 4.07e-05 + 24 -154.5958079278 9.32e-06 + 25 -154.5958114292 2.41e-06 + 26 -154.5958116537 6.45e-07 + 27 -154.5958116820 2.07e-07 + 28 -154.5958116900 3.45e-08 + 29 -154.5958116895 5.08e-09 + 30 -154.5958116893 5.41e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 85.97s wall 87.00s + = 2.005560789 + SCF energy in the final basis set = -154.5958116893 + Total energy in the final basis set = -154.5958116893 + + Spin-flip DFT calculation will be performed + CIS energy converged when residual is below 10e- 6 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 20 0.009842 0.000599 + 2 0 20 0.001484 0.000288 + 3 0 20 0.000376 0.000083 + 4 4 16 0.000150 0.000037 + 5 12 8 0.000934 0.000868 + 6 17 3 0.000251 0.000233 + 7 18 2 0.000059 0.000052 + 8 19 1 0.000013 0.000008 + 9 19 1 0.000007 0.000001 + 10 20 0 0.000006 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -0.8728 + Total energy for state 1: -154.62788799 au + : 0.0133 + S( 2) --> S( 1) amplitude = 0.9942 alpha + + Excited state 2: excitation energy (eV) = 0.9177 + Total energy for state 2: -154.56208570 au + : 1.9977 + S( 1) --> S( 1) amplitude = 0.6514 alpha + S( 2) --> S( 2) amplitude = 0.7558 alpha + + Excited state 3: excitation energy (eV) = 1.5061 + Total energy for state 3: -154.54046195 au + : 0.0213 + S( 1) --> S( 1) amplitude = 0.7564 alpha + S( 2) --> S( 2) amplitude = -0.6520 alpha + + Excited state 4: excitation energy (eV) = 3.3649 + Total energy for state 4: -154.47215386 au + : 0.0206 + S( 1) --> S( 2) amplitude = 0.9914 alpha + + Excited state 5: excitation energy (eV) = 4.0934 + Total energy for state 5: -154.44538343 au + : 1.0113 + D( 13) --> S( 1) amplitude = 0.9929 + + Excited state 6: excitation energy (eV) = 4.9619 + Total energy for state 6: -154.41346507 au + : 1.0087 + S( 2) --> V( 2) amplitude = 0.9198 alpha + S( 2) --> V( 6) amplitude = -0.3695 alpha + + Excited state 7: excitation energy (eV) = 5.1413 + Total energy for state 7: -154.40687108 au + : 1.0057 + D( 11) --> S( 1) amplitude = -0.5820 + S( 2) --> V( 5) amplitude = 0.8071 alpha + + Excited state 8: excitation energy (eV) = 5.1507 + Total energy for state 8: -154.40652606 au + : 1.0087 + S( 2) --> V( 1) amplitude = 0.9921 alpha + + Excited state 9: excitation energy (eV) = 5.6969 + Total energy for state 9: -154.38645592 au + : 1.0103 + S( 2) --> V( 3) amplitude = 0.9867 alpha + + Excited state 10: excitation energy (eV) = 5.9239 + Total energy for state 10: -154.37811332 au + : 1.0125 + D( 12) --> S( 1) amplitude = 0.3899 + S( 2) --> V( 4) amplitude = 0.8999 alpha + + Excited state 11: excitation energy (eV) = 5.9827 + Total energy for state 11: -154.37595082 au + : 1.0146 + D( 12) --> S( 1) amplitude = 0.9135 + S( 2) --> V( 4) amplitude = -0.3854 alpha + + Excited state 12: excitation energy (eV) = 6.0360 + Total energy for state 12: -154.37399107 au + : 1.0118 + D( 10) --> S( 1) amplitude = -0.4126 + D( 13) --> S( 2) amplitude = 0.9056 + + Excited state 13: excitation energy (eV) = 6.4529 + Total energy for state 13: -154.35867140 au + : 1.0090 + D( 10) --> S( 1) amplitude = 0.9050 + D( 13) --> S( 2) amplitude = 0.4132 + + Excited state 14: excitation energy (eV) = 6.4598 + Total energy for state 14: -154.35841928 au + : 1.0054 + D( 11) --> S( 1) amplitude = 0.8096 + S( 2) --> V( 5) amplitude = 0.5840 alpha + + Excited state 15: excitation energy (eV) = 6.5657 + Total energy for state 15: -154.35452488 au + : 1.0091 + S( 2) --> V( 2) amplitude = 0.3705 alpha + S( 2) --> V( 6) amplitude = 0.9123 alpha + + Excited state 16: excitation energy (eV) = 7.1308 + Total energy for state 16: -154.33375785 au + : 1.0108 + S( 1) --> V( 2) amplitude = 0.9108 alpha + S( 1) --> V( 6) amplitude = -0.3877 alpha + + Excited state 17: excitation energy (eV) = 7.3932 + Total energy for state 17: -154.32411788 au + : 1.0124 + S( 1) --> V( 1) amplitude = 0.9807 alpha + + Excited state 18: excitation energy (eV) = 7.5571 + Total energy for state 18: -154.31809507 au + : 1.0078 + S( 2) --> V( 7) amplitude = 0.9906 alpha + + Excited state 19: excitation energy (eV) = 7.9862 + Total energy for state 19: -154.30232252 au + : 1.0116 + S( 1) --> V( 3) amplitude = 0.9814 alpha + + Excited state 20: excitation energy (eV) = 8.0400 + Total energy for state 20: -154.30034628 au + : 1.0172 + D( 12) --> S( 2) amplitude = -0.9862 + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 182.30s + System time 0.00s + Wall time 185.11s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.269 -10.268 -10.268 -10.268 -0.967 -0.769 -0.696 -0.596 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.594 -0.470 -0.466 -0.465 -0.387 -0.288 -0.204 + 2 B1g 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.088 0.101 0.104 0.120 0.123 0.172 0.218 0.243 + 1 Au 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u + 0.282 0.297 0.306 0.340 0.357 0.384 0.385 0.401 + 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 2 B3g 5 B1g 6 B2u + 0.408 0.455 0.460 0.489 0.490 0.498 0.522 0.567 + 8 Ag 2 Au 7 B3u 9 Ag 8 B3u 7 B2u 6 B1g 7 B1g + 0.576 0.582 0.668 0.715 0.756 0.761 0.774 0.802 + 8 B2u 3 B1u 4 B1u 9 B3u 3 B3g 9 B2u 3 B2g 8 B1g + 0.893 0.934 0.950 0.971 0.994 1.020 1.034 1.047 + 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u + 1.057 1.073 1.103 1.143 1.163 1.199 1.218 1.241 + 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u + 1.296 1.329 1.334 1.355 1.357 1.365 1.372 1.453 + 4 Au 11 B1g 14 Ag 5 B2g 13 B3u 13 B2u 5 B3g 12 B1g + 1.480 1.589 1.607 1.628 1.649 1.692 1.763 1.797 + 5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g 14 B2u 6 B2g + 1.874 1.893 1.992 2.160 2.193 2.346 2.389 2.410 + 6 B3g 16 Ag 17 Ag 15 B2u 15 B3u 16 B3u 7 B1u 18 Ag + 2.424 2.427 2.428 2.476 2.531 2.571 2.584 2.657 + 15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u 17 B3u 17 B2u + 2.669 2.710 2.758 2.765 2.782 2.791 2.939 2.941 + 7 B2g 7 B3g 18 B2u 20 Ag 16 B1g 18 B3u 21 Ag 19 B2u + 2.962 2.968 3.002 3.023 3.024 3.033 3.061 3.106 + 17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u + 3.117 3.152 3.181 3.201 3.204 3.210 3.240 3.249 + 7 Au 11 B1u 18 B1g 9 B3g 8 Au 20 B2u 10 B3g 10 B2g + 3.325 3.340 3.362 3.394 3.429 3.473 3.512 3.526 + 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 24 Ag 11 B2g + 3.542 3.549 3.600 3.613 3.639 3.650 3.651 3.654 + 22 B2u 9 Au 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au + 3.666 3.758 3.812 3.864 3.868 3.876 3.928 3.939 + 23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u + 3.996 4.010 4.012 4.040 4.057 4.089 4.093 4.219 + 12 B3g 11 Au 25 B2u 26 Ag 23 B1g 13 B3g 13 B2g 27 Ag + 4.224 4.248 4.345 4.395 4.434 4.464 4.465 4.525 + 14 B2g 12 Au 24 B1g 26 B3u 26 B2u 27 B3u 28 Ag 25 B1g + 4.595 4.732 4.749 4.757 4.837 4.882 4.910 4.919 + 14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u 30 Ag 28 B3u + 4.942 4.981 5.070 5.100 5.113 5.172 5.185 5.220 + 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g 14 Au 28 B1g + 5.264 5.331 5.727 5.738 5.760 5.775 6.087 6.228 + 29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u 31 B3u 33 Ag + 6.362 6.373 6.817 7.017 7.643 7.673 7.807 8.196 + 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u + 8.335 8.393 8.461 9.444 9.595 11.478 14.694 19.544 + 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u + 29.620 + 35 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.261 -10.261 -10.260 -10.260 -0.944 -0.741 -0.672 -0.588 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.579 -0.462 -0.453 -0.378 -0.378 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u + -- Virtual -- + -0.059 0.012 0.103 0.110 0.123 0.127 0.166 0.179 + 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 1 Au 5 B3u + 0.225 0.245 0.284 0.312 0.313 0.354 0.380 0.399 + 6 Ag 5 B2u 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g + 0.408 0.412 0.417 0.467 0.484 0.494 0.495 0.506 + 8 Ag 2 B3g 6 B2u 7 B3u 2 Au 9 Ag 8 B3u 7 B2u + 0.528 0.574 0.584 0.606 0.701 0.718 0.765 0.773 + 6 B1g 7 B1g 8 B2u 3 B1u 4 B1u 9 B3u 9 B2u 3 B3g + 0.791 0.819 0.898 0.939 0.959 0.977 1.000 1.043 + 3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au + 1.043 1.051 1.068 1.095 1.108 1.147 1.177 1.203 + 4 B2g 10 B3u 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag + 1.220 1.254 1.317 1.335 1.342 1.362 1.370 1.373 + 10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 13 B2u 5 B2g + 1.390 1.465 1.504 1.595 1.612 1.654 1.659 1.697 + 5 B3g 12 B1g 5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g + 1.778 1.826 1.900 1.904 2.008 2.164 2.202 2.360 + 14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u + 2.412 2.422 2.436 2.453 2.462 2.492 2.545 2.592 + 7 B1u 18 Ag 15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u + 2.600 2.663 2.696 2.734 2.770 2.778 2.796 2.801 + 17 B3u 17 B2u 7 B2g 7 B3g 20 Ag 18 B2u 16 B1g 18 B3u + 2.951 2.971 2.973 2.987 3.024 3.038 3.041 3.051 + 19 B2u 17 B1g 21 Ag 19 B3u 8 B3g 22 Ag 8 B2g 10 B1u + 3.089 3.134 3.144 3.170 3.188 3.224 3.228 3.234 + 9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au + 3.260 3.267 3.330 3.367 3.377 3.408 3.436 3.480 + 10 B3g 10 B2g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u + 3.517 3.548 3.550 3.556 3.619 3.633 3.653 3.671 + 24 Ag 22 B2u 11 B2g 9 Au 25 Ag 12 B1u 23 B2u 21 B1g + 3.671 3.671 3.675 3.761 3.826 3.871 3.877 3.889 + 10 Au 11 B3g 23 B3u 24 B3u 13 B1u 22 B1g 24 B2u 12 B2g + 3.933 3.945 4.012 4.026 4.032 4.040 4.061 4.104 + 14 B1u 25 B3u 12 B3g 25 B2u 11 Au 26 Ag 23 B1g 13 B2g + 4.106 4.227 4.241 4.265 4.349 4.396 4.434 4.470 + 13 B3g 27 Ag 14 B2g 12 Au 24 B1g 26 B3u 26 B2u 28 Ag + 4.473 4.526 4.622 4.760 4.764 4.765 4.852 4.883 + 27 B3u 25 B1g 14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u + 4.920 4.921 4.968 4.985 5.074 5.102 5.129 5.187 + 30 Ag 28 B3u 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g + 5.208 5.232 5.269 5.334 5.731 5.741 5.777 5.780 + 14 Au 28 B1g 29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u + 6.098 6.233 6.366 6.384 6.823 7.023 7.651 7.690 + 31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag + 7.816 8.211 8.341 8.410 8.476 9.452 9.602 11.485 + 31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag + 14.703 19.550 29.629 + 35 B3u 35 B2u 35 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.159298 0.513201 + 2 C -0.159298 0.513201 + 3 C -0.159298 0.513201 + 4 C -0.159298 0.513201 + 5 H 0.159298 -0.013201 + 6 H 0.159298 -0.013201 + 7 H 0.159298 -0.013201 + 8 H 0.159298 -0.013201 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 2.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -20.8553 XY 0.0000 YY -22.5570 + XZ -0.0000 YZ 0.0000 ZZ -27.0790 + Octopole Moments (Debye-Ang^2) + XXX 0.0000 XXY 0.0000 XYY 0.0000 + YYY 0.0000 XXZ 0.0000 XYZ -0.0000 + YYZ 0.0000 XZZ -0.0000 YZZ -0.0000 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -135.1984 XXXY -0.0000 XXYY -32.7406 + XYYY 0.0000 YYYY -115.5712 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 + XXZZ -32.0165 XYZZ -0.0000 YYZZ -28.5219 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -32.6941 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueFeb2308:27:572021TueFeb2308:27:572021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.074\C,1,1.343,2,135.09\H,3,1.074,1,135.09,2,0,0\C,3,1.566,1,90,2,-180,0\H,5,1.074,3,134.91,1,180,0\C,5,1.343,3,90,1,-0,0\H,7,1.074,5,135.09,3,180,0\\\@ + + Total job time: 271.76s(wall), 268.52s(cpu) + Tue Feb 23 08:27:57 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_cam_b3lyp.inp b/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_cam_b3lyp.inp new file mode 100644 index 0000000..156e0f9 --- /dev/null +++ b/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_cam_b3lyp.inp @@ -0,0 +1,39 @@ +$comment +SF-CAM-B3LYP +$end + +$molecule +0 3 + C + C 1 cc + C 2 cc 1 ccc + C 3 cc 2 ccc 1 dihc + H 1 hc 2 hcc 3 dihh + H 2 hc 3 hcc 4 dihh + H 3 hc 4 hcc 1 dihh + H 4 hc 1 hcc 2 dihh + +cc 1.439000 +ccc 90.000 +ccc 90.000 +dihc 0.000 +hc 1.073000 +hcc 135.000 +dihh 180.000 +$end + +$rem +JOBTYPE = sp +METHOD = CAM-B3LYP +BASIS = CC-PVTZ +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 500 +MAX_CIS_CYCLES = 500 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +RPA = FALSE +$end diff --git a/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_cam_b3lyp.log b/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_cam_b3lyp.log new file mode 100644 index 0000000..f8d17a8 --- /dev/null +++ b/output/cbutadiene/SF-TDDFT/cbutadiene_square_sf_cam_b3lyp.log @@ -0,0 +1,672 @@ + +Running Job 1 of 1 cbutadiene_square_sf_cam_b3lyp.inp +qchem cbutadiene_square_sf_cam_b3lyp.inp_27063.0 /mnt/beegfs/tmpdir/qchem27063/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_cam_b3lyp.inp_27063.0 /mnt/beegfs/tmpdir/qchem27063/ + 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 Tue Feb 23 08:22:03 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem27063// + 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-CAM-B3LYP +$end + +$molecule +0 3 +C +C 1 cc +C 2 cc 1 ccc +C 3 cc 2 ccc 1 dihc +H 1 hc 2 hcc 3 dihh +H 2 hc 3 hcc 4 dihh +H 3 hc 4 hcc 1 dihh +H 4 hc 1 hcc 2 dihh + +cc 1.439000 +ccc 90.000 +ccc 90.000 +dihc 0.000 +hc 1.073000 +hcc 135.000 +dihh 180.000 +$end + +$rem +JOBTYPE = sp +METHOD = CAM-B3LYP +BASIS = CC-PVTZ +PURECART = 2222 +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 500 +MAX_CIS_CYCLES = 500 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.0175266581 -0.0000000000 -0.0000000000 + 2 C -0.0000000000 1.0175266581 0.0000000000 + 3 C -1.0175266581 0.0000000000 0.0000000000 + 4 C -0.0000000000 -1.0175266581 -0.0000000000 + 5 H 2.0905266581 -0.0000000000 -0.0000000000 + 6 H -0.0000000000 2.0905266581 -0.0000000000 + 7 H -2.0905266581 -0.0000000000 0.0000000000 + 8 H 0.0000000000 -2.0905266581 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D4h NOp = 16 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 99.49319151 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 cc-pVTZ + There are 64 shells and 200 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) 1.439000 + C ( 3) 2.035053 1.439000 + C ( 4) 1.439000 2.035053 1.439000 + H ( 5) 1.073000 2.325008 3.108053 2.325008 + H ( 6) 2.325008 1.073000 2.325008 3.108053 2.956451 + H ( 7) 3.108053 2.325008 1.073000 2.325008 4.181053 2.956451 + H ( 8) 2.325008 3.108053 2.325008 1.073000 2.956451 4.181053 + H ( 7) + H ( 8) 2.956451 + + A cutoff of 1.0D-12 yielded 2054 shell pairs + There are 20304 function pairs + Smallest overlap matrix eigenvalue = 3.56E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00 + + 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 10.376820 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: 0.1900 Hartree-Fock + 0.3500 B88 + 0.4600 muB88 + LR-HF + Correlation: 0.1900 VWN5 + 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 -39.4123028969 2.16e-02 + 2 -446.2006625555 2.72e+00 + 3 -441.0605269512 2.72e+00 + 4 -441.4962586389 2.72e+00 + 5 -440.3236850489 2.72e+00 + 6 -438.0106603094 2.72e+00 + 7 -428.6750842426 2.72e+00 + 8 -429.8692355434 2.72e+00 + 9 -419.8410597881 2.72e+00 + 10 -411.7009598710 2.72e+00 + 11 -411.9678742295 2.72e+00 + 12 -400.1088375752 2.71e+00 + 13 -407.8950998667 2.71e+00 + 14 -408.4985228733 2.71e+00 + 15 -402.3218323623 2.71e+00 + 16 -399.5575683825 2.71e+00 + 17 126.3190210371 1.30e-01 + 18 -7306.5639942355 2.52e+01 + 19 407.3020384710 1.99e+00 + 20 603.3640133840 2.35e+00 + 21 724.3314057407 2.82e+00 + 22 -105.5477296538 6.68e-02 + 23 -119.4237986869 5.74e-02 + 24 -116.6885522667 6.30e-02 + 25 -115.3871194117 5.95e-02 + 26 -132.9294659529 4.39e-02 + 27 -222.5007371491 6.86e-01 + 28 -221.7003232266 6.66e-01 + 29 -243.0424600081 7.05e-01 + 30 -212.8078144434 3.41e-01 + 31 3142.9009810082 1.27e+01 + 32 3279.7475689524 1.23e+01 + 33 3495.3630361943 9.64e+00 + 34 -7764.5917249756 2.10e+01 + 35 -5898.7989720479 1.90e+01 + 36 -6213.7963142885 2.19e+01 + 37 -27824.8670324635 1.40e+02 + 38 -3143.8758066093 1.88e+01 + 39 -1289.0470498449 3.65e+00 + 40 -19424.0072540778 1.08e+02 + 41 -8674.6049069959 3.70e+01 + 42 137.2489616130 1.09e+00 + 43 69.1984112505 1.09e+00 + 44 -164.3845609973 6.18e-01 + 45 -110.1174129430 2.30e+00 + 46 45.4910970944 1.95e-01 + 47 -59028.0934329574 1.29e+02 + 48 -203568.5991487706 3.42e+02 + 49 -112569.2753962744 1.95e+02 + 50 1805.0184839541 1.48e+01 + 51 -208450.5149388188 3.97e+02 + 52 -164527.0042603818 3.30e+02 + 53 -165825.0382692662 3.33e+02 + 54 -168979.6763598159 3.46e+02 + 55 4338.1486466152 1.29e+01 + 56 4760.0488161033 1.32e+01 + 57 5163.8891362043 1.02e+01 + 58 81198.4687704102 1.08e+02 + 59 -1671.0397501451 6.76e+00 + 60 497.9151999302 4.15e+00 + 61 -1001.8108073285 2.58e+00 + 62 5001.6841280622 1.04e+01 + 63 51674.7520017186 1.07e+02 + 64 80.2655848219 4.14e-01 + 65 -98.0292258134 9.67e-01 + 66 -257.4222671064 1.72e+00 + 67 -194.4863182313 3.18e-01 + 68 -77.5049260683 1.47e-01 + 69 9637.2367211785 2.15e+02 + 70 -89319.9445929924 7.74e+02 + 71 7748.3760009807 3.32e+01 + 72 2388.2069004934 1.24e+01 + 73 4854.4265638129 2.06e+01 + 74 4505.2476502460 2.21e+01 + 75 612.7513019800 1.12e+02 + 76 -110.0281823242 4.83e-02 + 77 -168.3775330080 9.09e-01 + 78 -95.8453342599 5.34e-01 + 79 -121.0705451759 6.26e-01 + 80 -131.8779454644 6.74e-01 + 81 -157.9028999775 7.99e-01 + 82 -238.9105092846 1.14e+00 + 83 -240.2478042272 1.15e+00 + 84 -226.8788291887 1.11e+00 + 85 98.4537070958 5.05e-01 + 86 -197.8553552615 9.06e-01 + 87 -288.5732325814 1.21e+00 + 88 -275.2790709777 1.11e+00 + 89 -291.1654386624 1.16e+00 + 90 -165.3335019430 6.61e-01 + 91 -105.4491942955 3.23e-01 + 92 -186.8028889796 5.98e-01 + 93 -10190.2221556254 1.24e+02 + 94 -19441.1129669745 1.55e+02 + 95 -1031.6760194112 4.78e+00 + 96 -1242.2244678655 5.74e+00 + 97 -2482.2551877766 4.09e+00 + 98 -1472.4939651735 2.63e+00 + 99 -1368.2751658898 2.44e+00 + 100 -3593.8814630666 5.73e+00 + 101 -289.9062373192 4.84e-01 + 102 -247.7250990298 3.40e-01 + 103 -1238.4399541470 4.60e+00 + 104 -1194.9012122295 4.52e+00 + 105 -201.4445324555 2.04e-01 + 106 -535429.2854689615 1.22e+03 + 107 -135.2199130861 1.83e+00 + 108 737775.3066596958 1.36e+03 + 109 707303.4224272289 1.62e+03 + 110 738828.2098603486 1.65e+03 + 111 -44.9820305462 1.01e-01 + 112 -54.7074471646 1.78e-01 + 113 14953.0741673489 4.32e+01 + 114 -6583.3744255755 1.06e+02 + 115 -9929.0944895802 1.07e+02 + 116 9067.8689316504 7.67e+01 + 117 16688.4302585782 4.95e+01 + 118 -4341.0526248091 1.09e+01 + 119 12445.1974820742 4.63e+01 + 120 11596.6870227502 2.70e+01 + 121 -101.4600060884 8.21e-02 + 122 1208.0087454645 2.34e+00 + 123 -128.1095798940 5.07e-02 + 124 -39.0065778183 4.15e-01 + 125 -106.8431298032 2.46e-01 + 126 -108.4112157585 2.66e-01 + 127 -110.1693928728 2.53e-01 + 128 -105.6841189335 2.46e-01 + 129 -103.4775571303 2.43e-01 + 130 -111.0426666005 2.34e-01 + 131 -106.4225990168 2.30e-01 + 132 -100.0282001420 2.46e-01 + 133 -100.4854926780 2.45e-01 + 134 -106.7988931157 2.38e-01 + 135 -107.4354177875 2.30e-01 + 136 -153.7114858092 1.34e-02 + 137 -154.4660529456 3.07e-03 + 138 -154.5523273332 2.04e-03 + 139 -154.6307277382 1.05e-04 + 140 -154.6307963170 2.33e-05 + 141 -154.6307677060 6.85e-06 + 142 -154.6307482284 7.40e-07 + 143 -154.6307490402 2.48e-07 + 144 -154.6307492774 6.49e-08 + 145 -154.6307492609 1.06e-08 + 146 -154.6307492674 1.85e-09 + 147 -154.6307492659 3.00e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 347.79s wall 349.00s + = 2.005466057 + SCF energy in the final basis set = -154.6307492659 + Total energy in the final basis set = -154.6307492659 + + Spin-flip DFT calculation will be performed + CIS energy converged when residual is below 10e- 6 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 20 0.010184 0.000682 + 2 0 20 0.002479 0.000528 + 3 0 20 0.000641 0.000147 + 4 4 16 0.000116 0.000017 + 5 10 10 0.000026 0.000004 + 6 20 0 0.000007 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = 0.9129 + Total energy for state 1: -154.59720217 au + : 0.0217 + S( 1) --> S( 1) amplitude = 0.7029 alpha + S( 2) --> S( 2) amplitude = 0.7029 alpha + + Excited state 2: excitation energy (eV) = 0.9251 + Total energy for state 2: -154.59675272 au + : 2.0086 + S( 1) --> S( 1) amplitude = -0.7055 alpha + S( 2) --> S( 2) amplitude = 0.7055 alpha + + Excited state 3: excitation energy (eV) = 1.5078 + Total energy for state 3: -154.57533929 au + : 0.0099 + S( 1) --> S( 2) amplitude = 0.7061 alpha + S( 2) --> S( 1) amplitude = -0.7061 alpha + + Excited state 4: excitation energy (eV) = 1.5895 + Total energy for state 4: -154.57233639 au + : 0.0087 + S( 1) --> S( 2) amplitude = 0.7063 alpha + S( 2) --> S( 1) amplitude = 0.7063 alpha + + Excited state 5: excitation energy (eV) = 6.1680 + Total energy for state 5: -154.40407897 au + : 1.0118 + S( 2) --> V( 1) amplitude = 0.9690 alpha + S( 2) --> V( 4) amplitude = 0.2113 alpha + + Excited state 6: excitation energy (eV) = 6.1680 + Total energy for state 6: -154.40407897 au + : 1.0118 + S( 1) --> V( 1) amplitude = 0.9690 alpha + S( 1) --> V( 4) amplitude = -0.2113 alpha + + Excited state 7: excitation energy (eV) = 6.1827 + Total energy for state 7: -154.40353825 au + : 1.0126 + D( 12) --> S( 1) amplitude = 0.7034 + D( 13) --> S( 2) amplitude = 0.7034 + + Excited state 8: excitation energy (eV) = 6.1892 + Total energy for state 8: -154.40330005 au + : 1.0056 + D( 10) --> S( 1) amplitude = 0.5844 + S( 1) --> V( 5) amplitude = 0.8046 alpha + + Excited state 9: excitation energy (eV) = 6.1892 + Total energy for state 9: -154.40330005 au + : 1.0056 + D( 10) --> S( 2) amplitude = 0.5844 + S( 2) --> V( 5) amplitude = 0.8046 alpha + + Excited state 10: excitation energy (eV) = 6.2268 + Total energy for state 10: -154.40191893 au + : 1.0136 + D( 12) --> S( 1) amplitude = -0.7026 + D( 13) --> S( 2) amplitude = 0.7026 + + Excited state 11: excitation energy (eV) = 6.4468 + Total energy for state 11: -154.39383470 au + : 1.0159 + S( 1) --> V( 2) amplitude = 0.6959 alpha + S( 2) --> V( 3) amplitude = 0.6959 alpha + + Excited state 12: excitation energy (eV) = 6.4915 + Total energy for state 12: -154.39219046 au + : 1.0128 + S( 1) --> V( 2) amplitude = 0.6971 alpha + S( 2) --> V( 3) amplitude = -0.6971 alpha + + Excited state 13: excitation energy (eV) = 6.5036 + Total energy for state 13: -154.39174726 au + : 1.0174 + D( 12) --> S( 2) amplitude = 0.6903 + D( 13) --> S( 1) amplitude = -0.6903 + + Excited state 14: excitation energy (eV) = 6.5057 + Total energy for state 14: -154.39166953 au + : 1.0082 + D( 12) --> S( 2) amplitude = 0.7034 + D( 13) --> S( 1) amplitude = 0.7034 + + Excited state 15: excitation energy (eV) = 6.6820 + Total energy for state 15: -154.38519113 au + : 1.0071 + S( 1) --> V( 3) amplitude = 0.6857 alpha + S( 1) --> V( 7) amplitude = -0.1634 alpha + S( 2) --> V( 2) amplitude = 0.6857 alpha + S( 2) --> V( 6) amplitude = -0.1634 alpha + + Excited state 16: excitation energy (eV) = 6.7240 + Total energy for state 16: -154.38364779 au + : 1.0069 + S( 1) --> V( 3) amplitude = -0.6785 alpha + S( 2) --> V( 2) amplitude = 0.6785 alpha + + Excited state 17: excitation energy (eV) = 7.0671 + Total energy for state 17: -154.37103952 au + : 1.0162 + D( 11) --> S( 2) amplitude = 0.9766 + S( 1) --> V( 4) amplitude = 0.1754 alpha + + Excited state 18: excitation energy (eV) = 7.0671 + Total energy for state 18: -154.37103952 au + : 1.0162 + D( 11) --> S( 1) amplitude = 0.9766 + S( 2) --> V( 4) amplitude = 0.1754 alpha + + Excited state 19: excitation energy (eV) = 7.1518 + Total energy for state 19: -154.36792476 au + : 1.0087 + D( 11) --> S( 2) amplitude = -0.1792 + S( 1) --> V( 1) amplitude = 0.2166 alpha + S( 1) --> V( 4) amplitude = 0.9527 alpha + + Excited state 20: excitation energy (eV) = 7.1518 + Total energy for state 20: -154.36792476 au + : 1.0087 + D( 11) --> S( 1) amplitude = -0.1792 + S( 2) --> V( 1) amplitude = -0.2166 alpha + S( 2) --> V( 4) amplitude = 0.9527 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 139.65s + System time 0.00s + Wall time 141.54s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.265 -10.265 -10.265 -10.265 -0.972 -0.730 -0.730 -0.596 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.592 -0.467 -0.465 -0.430 -0.430 -0.244 -0.244 + 2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg + -- Virtual -- + 0.091 0.101 0.115 0.115 0.125 0.217 0.217 0.217 + 1 B2u 4 A1g 4 Eu 4 Eu 3 B1g 5 A1g 5 Eu 5 Eu + 0.284 0.297 0.325 0.370 0.370 0.373 0.373 0.384 + 2 B2g 2 A2u 1 A2g 2 Eg 2 Eg 6 Eu 6 Eu 4 B1g + 0.405 0.456 0.489 0.489 0.489 0.518 0.518 0.524 + 6 A1g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g + 0.571 0.605 0.650 0.739 0.739 0.768 0.768 0.802 + 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg 3 Eg 6 B1g + 0.892 0.947 0.958 0.969 1.035 1.035 1.040 1.053 + 7 B1g 8 A1g 9 A1g 3 B2g 10 Eu 10 Eu 3 B2u 4 Eg + 1.053 1.059 1.115 1.115 1.198 1.198 1.203 1.214 + 4 Eg 4 A2u 11 Eu 11 Eu 12 Eu 12 Eu 4 B2g 3 A2g + 1.307 1.328 1.329 1.363 1.363 1.368 1.368 1.456 + 1 A1u 10 A1g 8 B1g 13 Eu 13 Eu 5 Eg 5 Eg 9 B1g + 1.474 1.616 1.635 1.638 1.650 1.720 1.720 1.838 + 4 B2u 11 A1g 5 A2u 10 B1g 4 A2g 14 Eu 14 Eu 6 Eg + 1.838 1.900 2.005 2.186 2.186 2.423 2.423 2.431 + 6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 2 B1u 6 A2u 11 B1g + 2.433 2.433 2.438 2.442 2.516 2.539 2.627 2.627 + 16 Eu 16 Eu 13 A1g 5 B2u 7 A2u 6 B2g 17 Eu 17 Eu + 2.686 2.686 2.799 2.799 2.811 2.851 2.913 2.925 + 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g 14 A1g 5 A2g + 2.937 2.937 2.982 3.040 3.040 3.063 3.129 3.131 + 19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u 3 B1u 9 Eg + 3.131 3.155 3.185 3.185 3.191 3.198 3.232 3.232 + 9 Eg 6 B2u 20 Eu 20 Eu 2 A1u 13 B1g 10 Eg 10 Eg + 3.307 3.350 3.366 3.429 3.429 3.547 3.554 3.554 + 16 A1g 6 A2g 14 B1g 21 Eu 21 Eu 8 B2g 22 Eu 22 Eu + 3.578 3.603 3.616 3.616 3.621 3.636 3.636 3.652 + 3 A1u 9 A2u 11 Eg 11 Eg 17 A1g 23 Eu 23 Eu 7 B2u + 3.672 3.816 3.816 3.822 3.866 3.919 3.933 3.933 + 15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u 12 Eg 12 Eg + 3.962 3.962 4.016 4.045 4.078 4.092 4.092 4.216 + 25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg 13 Eg 18 A1g + 4.296 4.363 4.407 4.407 4.409 4.409 4.483 4.523 + 9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg 19 A1g 8 A2g + 4.693 4.699 4.699 4.746 4.851 4.865 4.916 4.916 + 4 A1u 27 Eu 27 Eu 11 A2u 20 A1g 10 B2g 28 Eu 28 Eu + 5.003 5.009 5.113 5.153 5.153 5.193 5.193 5.230 + 18 B1g 21 A1g 19 B1g 15 Eg 15 Eg 29 Eu 29 Eu 10 B2u + 5.233 5.306 5.750 5.750 5.782 5.789 6.267 6.376 + 9 A2g 11 B2g 30 Eu 30 Eu 20 B1g 11 B2u 22 A1g 10 A2g + 6.385 6.385 6.964 6.964 7.619 7.858 8.019 8.019 + 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g 33 Eu 33 Eu + 8.293 8.293 8.506 9.481 9.510 11.518 16.964 16.964 + 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g 35 Eu 35 Eu + 29.790 + 24 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.258 -10.257 -10.257 -10.257 -0.949 -0.703 -0.703 -0.588 + 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g + -0.577 -0.454 -0.422 -0.422 -0.380 + 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u + -- Virtual -- + -0.021 -0.021 0.103 0.118 0.118 0.129 0.169 0.222 + 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 5 Eu + 0.222 0.224 0.286 0.312 0.329 0.390 0.390 0.396 + 5 Eu 5 A1g 2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 2 Eg + 0.396 0.401 0.405 0.486 0.494 0.496 0.496 0.523 + 2 Eg 4 B1g 6 A1g 2 B2u 7 A1g 7 Eu 7 Eu 8 Eu + 0.523 0.531 0.577 0.626 0.686 0.742 0.742 0.785 + 8 Eu 5 B1g 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg + 0.785 0.820 0.897 0.952 0.970 0.973 1.040 1.040 + 3 Eg 6 B1g 7 B1g 8 A1g 3 B2g 9 A1g 10 Eu 10 Eu + 1.048 1.070 1.075 1.075 1.119 1.119 1.205 1.212 + 3 B2u 4 A2u 4 Eg 4 Eg 11 Eu 11 Eu 4 B2g 12 Eu + 1.212 1.216 1.328 1.335 1.337 1.368 1.368 1.387 + 12 Eu 3 A2g 1 A1u 8 B1g 10 A1g 13 Eu 13 Eu 5 Eg + 1.387 1.468 1.498 1.621 1.644 1.654 1.661 1.731 + 5 Eg 9 B1g 4 B2u 11 A1g 10 B1g 4 A2g 5 A2u 14 Eu + 1.731 1.868 1.868 1.906 2.024 2.193 2.193 2.442 + 14 Eu 6 Eg 6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 11 B1g + 2.447 2.448 2.449 2.449 2.451 2.476 2.534 2.551 + 2 B1u 13 A1g 16 Eu 16 Eu 6 A2u 5 B2u 7 A2u 6 B2g + 2.636 2.636 2.712 2.712 2.813 2.813 2.831 2.853 + 17 Eu 17 Eu 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g + 2.930 2.940 2.955 2.955 3.001 3.062 3.062 3.088 + 5 A2g 14 A1g 19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u + 3.148 3.153 3.153 3.180 3.205 3.210 3.210 3.225 + 3 B1u 9 Eg 9 Eg 6 B2u 13 B1g 20 Eu 20 Eu 2 A1u + 3.252 3.252 3.312 3.379 3.381 3.436 3.436 3.551 + 10 Eg 10 Eg 16 A1g 14 B1g 6 A2g 21 Eu 21 Eu 8 B2g + 3.565 3.565 3.583 3.625 3.636 3.639 3.639 3.642 + 22 Eu 22 Eu 3 A1u 17 A1g 9 A2u 11 Eg 11 Eg 23 Eu + 3.642 3.669 3.693 3.818 3.818 3.838 3.867 3.921 + 23 Eu 7 B2u 15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u + 3.954 3.954 3.972 3.972 4.038 4.045 4.082 4.106 + 12 Eg 12 Eg 25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg + 4.106 4.224 4.317 4.366 4.407 4.407 4.432 4.432 + 13 Eg 18 A1g 9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg + 4.487 4.525 4.710 4.710 4.719 4.761 4.857 4.879 + 19 A1g 8 A2g 27 Eu 27 Eu 4 A1u 11 A2u 20 A1g 10 B2g + 4.917 4.917 5.012 5.028 5.125 5.169 5.169 5.197 + 28 Eu 28 Eu 21 A1g 18 B1g 19 B1g 15 Eg 15 Eg 29 Eu + 5.197 5.240 5.253 5.308 5.755 5.755 5.785 5.806 + 29 Eu 9 A2g 10 B2u 11 B2g 30 Eu 30 Eu 20 B1g 11 B2u + 6.273 6.380 6.396 6.396 6.970 6.970 7.636 7.867 + 22 A1g 10 A2g 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g + 8.026 8.026 8.309 8.309 8.522 9.489 9.516 11.525 + 33 Eu 33 Eu 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g + 16.972 16.972 29.798 + 35 Eu 35 Eu 24 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.160223 0.513010 + 2 C -0.160223 0.513010 + 3 C -0.160223 0.513010 + 4 C -0.160223 0.513010 + 5 H 0.160223 -0.013010 + 6 H 0.160223 -0.013010 + 7 H 0.160223 -0.013010 + 8 H 0.160223 -0.013010 + -------------------------------------------------------- + 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 -21.7412 XY -0.0000 YY -21.7412 + XZ 0.0000 YZ -0.0000 ZZ -26.9827 + 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 -109.8575 XXXY -0.0000 XXYY -45.5507 + XYYY -0.0000 YYYY -109.8575 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -29.7443 XYZZ -0.0000 YYZZ -29.7443 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -32.4278 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueFeb2308:30:142021TueFeb2308:30:142021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.073\C,1,1.439,2,135\H,3,1.073,1,135,2,-0,0\C,3,1.439,1,90,2,-180,0\H,5,1.073,3,135,1,180,0\C,5,1.439,3,90,1,-0,0\H,7,1.073,5,135,3,180,0\\\@ + + Total job time: 491.03s(wall), 487.77s(cpu) + Tue Feb 23 08:30:14 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + +