From 52bcc201232a797199d90c34eb23db5aa7b43b27 Mon Sep 17 00:00:00 2001 From: EnzoMonino Date: Mon, 25 Jan 2021 21:03:02 +0100 Subject: [PATCH] input and output --- .../6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp | 31 + .../6-31+G_d/CBD_sf_adc2_x_6_31G_d.log | 1207 +++++++++++++++++ SF-ADC/sf-adc2-x/q_chem | 11 + .../sf-adc2/6-31+G_d/CBD_sf_adc2_6_31G_d.inp | 31 + .../sf-adc2/6-31+G_d/CBD_sf_adc2_6_31G_d.log | 1169 ++++++++++++++++ SF-ADC/sf-adc2/q_chem | 11 + .../sf-adc3/6-31+G_d/CBD_sf_adc3_6_31G_d.inp | 31 + .../sf-adc3/6-31+G_d/CBD_sf_adc3_6_31G_d.log | 1200 ++++++++++++++++ SF-ADC/sf-adc3/q_chem | 11 + SF-ADC/sf-adc3/slurm-1151682.out | 49 + 10 files changed, 3751 insertions(+) create mode 100644 SF-ADC/sf-adc2-x/6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp create mode 100644 SF-ADC/sf-adc2-x/6-31+G_d/CBD_sf_adc2_x_6_31G_d.log create mode 100755 SF-ADC/sf-adc2-x/q_chem create mode 100644 SF-ADC/sf-adc2/6-31+G_d/CBD_sf_adc2_6_31G_d.inp create mode 100644 SF-ADC/sf-adc2/6-31+G_d/CBD_sf_adc2_6_31G_d.log create mode 100755 SF-ADC/sf-adc2/q_chem create mode 100644 SF-ADC/sf-adc3/6-31+G_d/CBD_sf_adc3_6_31G_d.inp create mode 100644 SF-ADC/sf-adc3/6-31+G_d/CBD_sf_adc3_6_31G_d.log create mode 100755 SF-ADC/sf-adc3/q_chem create mode 100644 SF-ADC/sf-adc3/slurm-1151682.out diff --git a/SF-ADC/sf-adc2-x/6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp b/SF-ADC/sf-adc2-x/6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp new file mode 100644 index 0000000..af64196 --- /dev/null +++ b/SF-ADC/sf-adc2-x/6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp @@ -0,0 +1,31 @@ +$comment +SF-ADC2-X +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 + +$end + +$rem +JOBTYPE = sp +METHOD = ADC(2)-X +BASIS = 6-31+G* +MEM_TOTAL = 4000 +MEM_STATIC = 100 +EE_TRIPLETS = 2 +EE_SINGLETS = 2 +SF_STATES = 2 +PURECART = 1111 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +$end diff --git a/SF-ADC/sf-adc2-x/6-31+G_d/CBD_sf_adc2_x_6_31G_d.log b/SF-ADC/sf-adc2-x/6-31+G_d/CBD_sf_adc2_x_6_31G_d.log new file mode 100644 index 0000000..f148e66 --- /dev/null +++ b/SF-ADC/sf-adc2-x/6-31+G_d/CBD_sf_adc2_x_6_31G_d.log @@ -0,0 +1,1207 @@ + +Running Job 1 of 1 6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp +qchem 6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp_47056.0 /mnt/beegfs/tmpdir/qchem47056/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp_47056.0 /mnt/beegfs/tmpdir/qchem47056/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, + S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, + K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, + A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, + A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, + S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, + J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, + J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, + E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, + Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, + Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, + T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, + S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, + S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, + T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, + T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, + M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, + J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, + Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, + Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, + W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, + A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, + T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, + WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, + J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, + P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.2.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). + http://arma.sourceforge.net/ + + Q-Chem begins on Mon Jan 25 16:05:47 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem47056// + 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-ADC2-X +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 + +$end + +$rem +JOBTYPE = sp +METHOD = ADC(2)-X +BASIS = 6-31+G* +MEM_TOTAL = 4000 +MEM_STATIC = 100 +EE_TRIPLETS = 2 +EE_SINGLETS = 2 +SF_STATES = 2 +PURECART = 1111 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.7824854600 0.6720800100 -0.0000000000 + 2 C -0.7824854600 0.6720800100 0.0000000000 + 3 C 0.7824854600 -0.6720800100 -0.0000000000 + 4 C -0.7824854600 -0.6720800100 0.0000000000 + 5 H 1.5422776500 1.4340412300 -0.0000000000 + 6 H -1.5422776500 1.4340412300 0.0000000000 + 7 H 1.5422776500 -1.4340412300 -0.0000000000 + 8 H -1.5422776500 -1.4340412300 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 98.83857161 hartrees + There are 15 alpha and 13 beta electrons + + Q-Chem warning in module forms1/BasisType.C, line 1983: + + You are not using the predefined 5D/6D in this basis set. + + Requested basis set is 6-31+G(d) + There are 28 shells and 80 basis functions + Total memory of 4000 MB is distributed as follows: + MEM_STATIC is set to 100 MB + QALLOC/CCMAN JOB total memory use is 3900 MB + Warning: actual memory use might exceed 4000 MB + + Total QAlloc Memory Limit 4000 MB + Mega-Array Size 98 MB + MEM_STATIC part 100 MB + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.564971 + C ( 3) 1.344160 2.062983 + C ( 4) 2.062983 1.344160 1.564971 + H ( 5) 1.076043 2.446448 2.238980 3.136920 + H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 + H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 + H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 + H ( 7) + H ( 8) 3.084555 + + A cutoff of 1.0D-11 yielded 406 shell pairs + There are 3352 function pairs ( 3702 Cartesian) + Smallest overlap matrix eigenvalue = 2.41E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000022 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + An unrestricted Hartree-Fock SCF calculation will be + performed using Pulay DIIS extrapolation + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -155.0598004125 8.48E-02 + 2 -153.5721137867 5.48E-03 + 3 -153.6143411056 1.36E-03 + 4 -153.6178162489 1.64E-04 + 5 -153.6179380512 6.22E-05 + 6 -153.6179677997 1.34E-05 + 7 -153.6179791837 5.66E-06 + 8 -153.6179836307 1.77E-06 + 9 -153.6179843208 4.54E-07 + 10 -153.6179843840 8.78E-08 + 11 -153.6179843895 2.58E-08 + 12 -153.6179843900 4.43E-09 Convergence criterion met + --------------------------------------- + = 2.0160 + SCF time: CPU 0.59 s wall 1.44 s + SCF energy in the final basis set = -153.61798439 + Total energy in the final basis set = -153.61798439 +================================================================================ +| | +| A D C M A N | +| | + ------------------------------------------------------------------------------ +| | +| Components: | +| | +| - libvmm - 1.3-trunk | +| Authors: | +| Evgeny Epifanovsky, Ilya Kaliman | +| | +| - libtensor - 2.5-trunk | +| Authors: | +| Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, | +| Ilya Kaliman | +| | +| - libwfa - 1.1-beta | +| Authors: | +| Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit | +| | +| - libadc - 1.1-trunk | +| Authors: | +| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | +| Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel | +| | +| - adcman - 2.6-trunk | +| Authors: | +| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | +| Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, | +| Matthias Schneider, Jan Wenzel, Andreas Dreuw | +| | +| Authors of earlier versions of ADCMAN: | +| Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit | +| | +================================================================================ + + + Alpha MOs, Unrestricted + -- Occupied -- +-11.257 -11.257 -11.256 -11.255 -1.193 -0.951 -0.856 -0.721 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.709 -0.568 -0.565 -0.552 -0.467 -0.343 -0.241 + 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.082 0.084 0.086 0.101 0.128 0.137 0.139 0.157 + 4 B3u 4 B2u 5 Ag 3 B1g 2 B1u 1 Au 6 Ag 2 B2g + 0.165 0.168 0.172 0.173 0.219 0.243 0.247 0.249 + 5 B3u 2 B3g 5 B2u 7 Ag 4 B1g 2 Au 6 B3u 6 B2u + 0.288 0.318 0.346 0.385 0.405 0.423 0.494 0.516 + 5 B1g 7 B3u 8 Ag 6 B1g 7 B2u 8 B3u 8 B2u 7 B1g + 0.767 0.783 0.887 0.889 0.892 0.893 0.925 0.966 + 9 Ag 8 B1g 3 B1u 10 Ag 3 B2g 9 B3u 3 B3g 3 Au + 1.009 1.045 1.084 1.095 1.158 1.180 1.223 1.247 + 9 B2u 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u 11 B3u 12 Ag + 1.285 1.430 1.492 1.526 1.535 1.601 1.765 1.830 + 11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g + 1.878 1.900 2.033 2.194 2.313 2.321 2.380 2.562 + 12 B1g 13 Ag 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au + 2.611 2.711 2.753 2.816 2.886 2.967 3.079 3.300 + 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g + 3.393 + 15 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-11.246 -11.245 -11.245 -11.244 -1.144 -0.894 -0.807 -0.696 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.694 -0.558 -0.535 -0.455 -0.378 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + 0.047 0.083 0.086 0.088 0.095 0.103 0.139 0.141 + 1 B2g 4 B3u 4 B2u 5 Ag 1 B3g 3 B1g 2 B1u 6 Ag + 0.167 0.173 0.173 0.181 0.187 0.219 0.225 0.254 + 5 B3u 5 B2u 1 Au 7 Ag 2 B2g 4 B1g 2 B3g 6 B3u + 0.259 0.293 0.347 0.351 0.376 0.403 0.425 0.429 + 6 B2u 5 B1g 7 B3u 8 Ag 2 Au 6 B1g 7 B2u 8 B3u + 0.506 0.527 0.774 0.819 0.895 0.904 0.945 0.955 + 8 B2u 7 B1g 9 Ag 8 B1g 10 Ag 9 B3u 3 B1u 3 B2g + 0.995 1.027 1.032 1.063 1.103 1.103 1.172 1.190 + 3 B3g 9 B2u 3 Au 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u + 1.238 1.255 1.304 1.444 1.500 1.546 1.582 1.670 + 11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u + 1.825 1.884 1.894 1.913 2.050 2.230 2.342 2.360 + 4 B2g 4 B3g 12 B1g 13 Ag 14 Ag 13 B2u 13 B3u 5 B2g + 2.416 2.605 2.655 2.729 2.794 2.825 2.905 3.000 + 15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g + 3.096 3.308 3.402 + 15 B2u 14 B1g 15 B1g + +-------------------------------------------------------------------------------- + HF Summary +-------------------------------------------------------------------------------- + Energy: -153.6179843900 a.u. + Dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 101.932633, 85.063918, 21.016489] + Total [a.u.]: 208.013041 +-------------------------------------------------------------------------------- + +-------------------------------------------------------------------------------- + MP(2) Summary +-------------------------------------------------------------------------------- + MP energy contribution: -0.4937095246 a.u. + Total energy: -154.1116939147 a.u. + Dip. moment [a.u.]: [ 0.000000, -0.000000, 0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 101.884790, 84.935429, 20.723943] + Total [a.u.]: 207.544162 +-------------------------------------------------------------------------------- + Starting Davidson for excited states of irrep Ag ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.196e-01 4.653e-01 0.1460 n n Guess. + 1 4 0 1.369e-01 1.982e-01 0.0100 n n + 2 6 0 4.768e-02 7.168e-02 -0.0137 n n + 3 8 0 2.105e-02 3.140e-02 -0.0180 n n + 4 10 0 5.903e-03 8.888e-03 -0.0185 n n + 5 4 0 2.068e-03 3.042e-03 -0.0185 n n Subspace collapsed. + 6 6 0 8.394e-04 1.257e-03 -0.0185 n n + 7 8 0 3.173e-04 4.525e-04 -0.0185 n n + 8 10 0 1.056e-04 1.710e-04 -0.0185 n n + 9 4 0 3.949e-05 6.466e-05 -0.0185 n n Subspace collapsed. + 10 6 0 1.879e-05 3.071e-05 -0.0185 n n + 11 8 0 7.924e-06 1.387e-05 -0.0185 n n + 12 10 0 3.108e-06 5.482e-06 -0.0185 n n + 13 4 0 1.195e-06 2.064e-06 -0.0185 n n Subspace collapsed. + 14 6 2 5.397e-07 9.480e-07 -0.0185 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0185 a.u. (converged) + State 1: excitation energy = 0.0430 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B1g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.316e-01 4.751e-01 0.0840 n n Guess. + 1 4 0 1.442e-01 2.392e-01 -0.0554 n n + 2 6 0 5.682e-02 9.839e-02 -0.0734 n n + 3 8 0 2.885e-02 5.508e-02 -0.0756 n n + 4 10 0 8.658e-03 1.640e-02 -0.0757 n n + 5 4 0 3.369e-03 6.329e-03 -0.0757 n n Subspace collapsed. + 6 6 0 1.760e-03 3.359e-03 -0.0757 n n + 7 8 0 9.113e-04 1.798e-03 -0.0757 n n + 8 10 0 4.437e-04 8.820e-04 -0.0757 n n + 9 4 0 1.851e-04 3.684e-04 -0.0757 n n Subspace collapsed. + 10 6 0 1.501e-04 2.998e-04 -0.0757 n n + 11 8 0 5.988e-05 1.197e-04 -0.0757 n n + 12 10 0 3.175e-05 6.349e-05 -0.0757 n n + 13 4 1 1.247e-05 2.493e-05 -0.0757 y n Subspace collapsed. + 14 6 1 5.930e-06 1.186e-05 -0.0757 y n + 15 8 1 3.390e-06 6.780e-06 -0.0757 y n + 16 10 1 2.283e-06 4.565e-06 -0.0757 y n + 17 4 1 1.675e-06 3.349e-06 -0.0757 y n Subspace collapsed. + 18 6 1 7.648e-07 1.530e-06 -0.0757 y n + 19 8 2 3.474e-07 6.947e-07 -0.0757 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0757 a.u. (converged) + State 1: excitation energy = 0.0612 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B2g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 2.688e-01 4.034e-01 0.2765 n n Guess. + 1 4 0 9.207e-02 1.547e-01 0.1800 n n + 2 6 0 3.356e-02 5.404e-02 0.1719 n n + 3 8 0 1.791e-02 2.585e-02 0.1694 n n + 4 10 0 8.484e-03 1.243e-02 0.1688 n n + 5 4 0 3.835e-03 5.491e-03 0.1687 n n Subspace collapsed. + 6 6 0 3.150e-03 4.851e-03 0.1687 n n + 7 8 0 2.144e-03 3.186e-03 0.1686 n n + 8 10 0 1.963e-03 3.530e-03 0.1686 n n + 9 4 0 1.597e-03 2.953e-03 0.1686 n n Subspace collapsed. + 10 6 0 3.293e-03 6.491e-03 0.1686 n n + 11 8 0 9.819e-03 1.962e-02 0.1686 n n + 12 10 0 2.840e-02 5.679e-02 0.1686 n n + 13 4 0 1.344e-02 2.688e-02 0.1686 n n Subspace collapsed. + 14 6 0 1.016e-02 2.032e-02 0.1686 n n + 15 8 0 5.409e-03 1.081e-02 0.1686 n n + 16 10 0 3.971e-03 7.938e-03 0.1686 n n + 17 4 0 3.040e-03 6.078e-03 0.1686 n n Subspace collapsed. + 18 6 0 3.085e-03 6.168e-03 0.1686 n n + 19 8 0 2.194e-03 4.386e-03 0.1686 n n + 20 10 0 2.774e-03 5.547e-03 0.1686 n n + 21 4 0 1.593e-03 3.185e-03 0.1686 n n Subspace collapsed. + 22 6 0 1.895e-03 3.791e-03 0.1686 n n + 23 8 0 1.624e-03 3.247e-03 0.1686 n n + 24 10 0 1.982e-03 3.964e-03 0.1686 n n + 25 4 0 1.371e-03 2.741e-03 0.1686 n n Subspace collapsed. + 26 6 0 1.394e-03 2.787e-03 0.1686 n n + 27 8 0 1.112e-03 2.224e-03 0.1686 n n + 28 10 0 1.630e-03 3.261e-03 0.1686 n n + 29 4 0 9.252e-04 1.850e-03 0.1686 n n Subspace collapsed. + 30 6 0 1.070e-03 2.140e-03 0.1686 n n + 31 8 0 9.587e-04 1.917e-03 0.1686 n n + 32 10 0 1.122e-03 2.244e-03 0.1686 n n + 33 4 0 8.081e-04 1.616e-03 0.1686 n n Subspace collapsed. + 34 6 0 8.021e-04 1.604e-03 0.1686 n n + 35 8 0 6.491e-04 1.298e-03 0.1686 n n + 36 10 0 1.006e-03 2.013e-03 0.1686 n n + 37 4 0 5.410e-04 1.082e-03 0.1686 n n Subspace collapsed. + 38 6 0 6.122e-04 1.224e-03 0.1686 n n + 39 8 1 5.777e-04 1.155e-03 0.1686 y n + 40 10 1 6.375e-04 1.275e-03 0.1686 y n + 41 4 1 4.835e-04 9.670e-04 0.1686 y n Subspace collapsed. + 42 6 1 4.531e-04 9.062e-04 0.1686 y n + 43 8 1 3.792e-04 7.585e-04 0.1686 y n + 44 10 1 6.196e-04 1.239e-03 0.1686 y n + 45 4 1 3.107e-04 6.215e-04 0.1686 y n Subspace collapsed. + 46 6 1 3.464e-04 6.928e-04 0.1686 y n + 47 8 1 3.389e-04 6.777e-04 0.1686 y n + 48 10 1 3.710e-04 7.419e-04 0.1686 y n + 49 4 1 2.838e-04 5.677e-04 0.1686 y n Subspace collapsed. + 50 6 1 2.538e-04 5.076e-04 0.1686 y n + 51 8 1 2.157e-04 4.313e-04 0.1686 y n + 52 10 1 3.618e-04 7.236e-04 0.1686 y n + 53 4 1 1.743e-04 3.485e-04 0.1686 y n Subspace collapsed. + 54 6 1 1.965e-04 3.930e-04 0.1686 y n + 55 8 1 1.922e-04 3.844e-04 0.1686 y n + 56 10 1 2.231e-04 4.461e-04 0.1686 y n + 57 4 1 1.623e-04 3.246e-04 0.1686 y n Subspace collapsed. + 58 6 1 1.435e-04 2.870e-04 0.1686 y n + 59 8 1 1.219e-04 2.438e-04 0.1686 y n +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1686 a.u. (converged) + State 1: excitation energy = 0.1908 a.u. (not converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B3g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 2.545e-01 3.629e-01 0.2353 n n Guess. + 1 4 0 7.339e-02 1.133e-01 0.1409 n n + 2 6 0 2.826e-02 4.691e-02 0.1344 n n + 3 8 0 1.396e-02 2.275e-02 0.1332 n n + 4 10 0 8.602e-03 1.566e-02 0.1330 n n + 5 4 0 5.113e-03 9.806e-03 0.1329 n n Subspace collapsed. + 6 6 0 5.781e-02 1.156e-01 0.1329 n n + 7 8 0 2.360e-02 4.719e-02 0.1329 n n + 8 10 0 1.735e-02 3.470e-02 0.1329 n n + 9 4 0 9.347e-03 1.869e-02 0.1329 n n Subspace collapsed. + 10 6 0 1.214e-02 2.428e-02 0.1329 n n + 11 8 0 3.966e-03 7.931e-03 0.1329 n n + 12 10 0 2.682e-03 5.364e-03 0.1329 n n + 13 4 0 1.413e-03 2.826e-03 0.1329 n n Subspace collapsed. + 14 6 0 1.352e-03 2.704e-03 0.1329 n n + 15 8 0 4.639e-04 9.278e-04 0.1329 n n + 16 10 0 5.933e-04 1.187e-03 0.1329 n n + 17 4 0 2.223e-04 4.446e-04 0.1329 n n Subspace collapsed. + 18 6 0 3.250e-04 6.499e-04 0.1329 n n + 19 8 1 1.386e-04 2.772e-04 0.1329 y n + 20 10 1 1.262e-04 2.524e-04 0.1329 y n + 21 4 1 6.654e-05 1.331e-04 0.1329 y n Subspace collapsed. + 22 6 1 6.410e-05 1.282e-04 0.1329 y n + 23 8 1 2.500e-05 4.999e-05 0.1329 y n + 24 10 1 3.153e-05 6.306e-05 0.1329 y n + 25 4 1 1.402e-05 2.804e-05 0.1329 y n Subspace collapsed. + 26 6 1 1.754e-05 3.508e-05 0.1329 y n + 27 8 1 7.986e-06 1.597e-05 0.1329 y n + 28 10 1 7.632e-06 1.526e-05 0.1329 y n + 29 4 1 3.767e-06 7.535e-06 0.1329 y n Subspace collapsed. + 30 6 1 3.771e-06 7.542e-06 0.1329 y n + 31 8 1 1.668e-06 3.336e-06 0.1329 y n + 32 10 1 1.829e-06 3.658e-06 0.1329 y n + 33 4 1 9.746e-07 1.949e-06 0.1329 y n Subspace collapsed. + 34 6 1 1.089e-06 2.178e-06 0.1329 y n + 35 8 2 4.868e-07 9.735e-07 0.1329 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1329 a.u. (converged) + State 1: excitation energy = 0.1537 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep Au ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 2.541e-01 3.607e-01 0.2454 n n Guess. + 1 4 0 2.044e-01 3.915e-01 0.1461 n n + 2 6 0 8.318e-02 1.613e-01 0.1368 n n + 3 8 0 6.663e-02 1.287e-01 0.1341 n n + 4 10 0 4.967e-02 9.653e-02 0.1328 n n + 5 4 0 2.472e-02 4.512e-02 0.1322 n n Subspace collapsed. + 6 6 0 1.691e-02 2.924e-02 0.1315 n n + 7 8 0 1.150e-02 1.889e-02 0.1310 n n + 8 10 0 5.765e-03 9.260e-03 0.1308 n n + 9 4 0 2.370e-03 3.868e-03 0.1308 n n Subspace collapsed. + 10 6 0 1.766e-03 3.016e-03 0.1308 n n + 11 8 0 9.182e-04 1.319e-03 0.1308 n n + 12 10 0 8.394e-04 1.300e-03 0.1308 n n + 13 4 0 4.963e-04 7.499e-04 0.1308 n n Subspace collapsed. + 14 6 0 4.320e-04 7.106e-04 0.1308 n n + 15 8 0 2.699e-04 4.198e-04 0.1308 n n + 16 10 0 2.193e-04 3.150e-04 0.1308 n n + 17 4 0 1.670e-04 2.686e-04 0.1308 n n Subspace collapsed. + 18 6 0 1.517e-04 2.492e-04 0.1308 n n + 19 8 0 1.010e-04 1.657e-04 0.1308 n n + 20 10 0 1.085e-04 1.838e-04 0.1308 n n + 21 4 0 6.425e-05 1.096e-04 0.1308 n n Subspace collapsed. + 22 6 0 6.145e-05 1.068e-04 0.1308 n n + 23 8 0 4.099e-05 7.209e-05 0.1308 n n + 24 10 0 3.649e-05 6.402e-05 0.1308 n n + 25 4 0 2.777e-05 5.001e-05 0.1308 n n Subspace collapsed. + 26 6 0 2.736e-05 4.975e-05 0.1308 n n + 27 8 0 1.733e-05 3.182e-05 0.1308 n n + 28 10 0 2.020e-05 3.764e-05 0.1308 n n + 29 4 0 1.137e-05 2.122e-05 0.1308 n n Subspace collapsed. + 30 6 0 1.198e-05 2.251e-05 0.1308 n n + 31 8 0 7.764e-06 1.472e-05 0.1308 n n + 32 10 0 7.036e-06 1.341e-05 0.1308 n n + 33 4 0 5.382e-06 1.030e-05 0.1308 n n Subspace collapsed. + 34 6 0 5.501e-06 1.057e-05 0.1308 n n + 35 8 0 3.345e-06 6.464e-06 0.1308 n n + 36 10 0 4.085e-06 7.945e-06 0.1308 n n + 37 4 0 2.177e-06 4.233e-06 0.1308 n n Subspace collapsed. + 38 6 0 2.319e-06 4.520e-06 0.1308 n n + 39 8 1 1.628e-06 3.187e-06 0.1308 y n + 40 10 1 1.387e-06 2.724e-06 0.1308 y n + 41 4 1 1.007e-06 1.979e-06 0.1308 y n Subspace collapsed. + 42 6 1 9.116e-07 1.794e-06 0.1308 y n + 43 8 1 5.442e-07 1.074e-06 0.1308 y n + 44 10 1 7.580e-07 1.500e-06 0.1308 y n + 45 4 2 3.741e-07 7.400e-07 0.1308 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1308 a.u. (converged) + State 1: excitation energy = 0.1372 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B1u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 2.501e-01 3.559e-01 0.2460 n n Guess. + 1 4 0 1.034e-01 1.811e-01 0.1514 n n + 2 6 0 3.548e-02 6.251e-02 0.1442 n n + 3 8 0 2.180e-02 3.926e-02 0.1428 n n + 4 10 0 3.535e-02 7.033e-02 0.1425 n n + 5 4 0 1.979e-02 3.945e-02 0.1424 n n Subspace collapsed. + 6 6 0 6.259e-02 1.252e-01 0.1424 n n + 7 8 0 4.266e-02 8.530e-02 0.1424 n n + 8 10 0 2.906e-02 5.811e-02 0.1424 n n + 9 4 0 1.681e-02 3.362e-02 0.1424 n n Subspace collapsed. + 10 6 0 1.818e-02 3.636e-02 0.1424 n n + 11 8 0 8.701e-03 1.740e-02 0.1424 n n + 12 10 0 7.316e-03 1.463e-02 0.1424 n n + 13 4 0 4.013e-03 8.025e-03 0.1424 n n Subspace collapsed. + 14 6 0 4.385e-03 8.768e-03 0.1424 n n + 15 8 0 1.952e-03 3.903e-03 0.1424 n n + 16 10 0 2.129e-03 4.258e-03 0.1424 n n + 17 4 0 1.057e-03 2.114e-03 0.1424 n n Subspace collapsed. + 18 6 0 1.288e-03 2.576e-03 0.1424 n n + 19 8 0 5.943e-04 1.189e-03 0.1424 n n + 20 10 0 6.322e-04 1.264e-03 0.1424 n n + 21 4 0 3.433e-04 6.866e-04 0.1424 n n Subspace collapsed. + 22 6 0 3.739e-04 7.478e-04 0.1424 n n + 23 8 0 1.834e-04 3.668e-04 0.1424 n n + 24 10 0 2.123e-04 4.245e-04 0.1424 n n + 25 4 0 1.062e-04 2.124e-04 0.1424 n n Subspace collapsed. + 26 6 0 1.242e-04 2.485e-04 0.1424 n n + 27 8 1 5.982e-05 1.196e-04 0.1424 y n + 28 10 1 6.490e-05 1.298e-04 0.1424 y n + 29 4 1 3.673e-05 7.346e-05 0.1424 y n Subspace collapsed. + 30 6 1 4.042e-05 8.085e-05 0.1424 y n + 31 8 1 2.077e-05 4.154e-05 0.1424 y n + 32 10 1 2.400e-05 4.801e-05 0.1424 y n + 33 4 1 1.199e-05 2.398e-05 0.1424 y n Subspace collapsed. + 34 6 1 1.369e-05 2.737e-05 0.1424 y n + 35 8 1 6.682e-06 1.336e-05 0.1424 y n + 36 10 1 7.256e-06 1.451e-05 0.1424 y n + 37 4 1 4.199e-06 8.398e-06 0.1424 y n Subspace collapsed. + 38 6 1 4.715e-06 9.431e-06 0.1424 y n + 39 8 1 2.425e-06 4.849e-06 0.1424 y n + 40 10 1 2.860e-06 5.720e-06 0.1424 y n + 41 4 1 1.382e-06 2.765e-06 0.1424 y n Subspace collapsed. + 42 6 1 1.586e-06 3.172e-06 0.1424 y n + 43 8 1 7.726e-07 1.545e-06 0.1424 y n + 44 10 1 8.421e-07 1.684e-06 0.1424 y n + 45 4 2 4.918e-07 9.836e-07 0.1424 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1424 a.u. (converged) + State 1: excitation energy = 0.1630 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B2u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 2.670e-01 3.938e-01 0.2620 n n Guess. + 1 4 0 1.390e-01 2.603e-01 0.1760 n n + 2 6 0 8.670e-02 1.692e-01 0.1680 n n + 3 8 0 7.182e-02 1.426e-01 0.1666 n n + 4 10 0 3.653e-02 7.042e-02 0.1661 n n + 5 4 0 2.801e-02 4.407e-02 0.1652 n n Subspace collapsed. + 6 6 0 1.915e-02 3.497e-02 0.1626 n n + 7 8 0 1.017e-02 1.934e-02 0.1607 n n + 8 10 0 5.156e-03 9.527e-03 0.1603 n n + 9 4 0 2.403e-03 4.201e-03 0.1602 n n Subspace collapsed. + 10 6 0 2.311e-03 3.599e-03 0.1602 n n + 11 8 0 1.180e-03 1.806e-03 0.1602 n n + 12 10 0 9.454e-04 1.374e-03 0.1602 n n + 13 4 0 6.400e-04 9.377e-04 0.1602 n n Subspace collapsed. + 14 6 0 6.549e-04 9.698e-04 0.1602 n n + 15 8 0 3.147e-04 4.760e-04 0.1602 n n + 16 10 0 2.753e-04 4.437e-04 0.1602 n n + 17 4 0 1.707e-04 2.813e-04 0.1602 n n Subspace collapsed. + 18 6 0 2.342e-04 3.942e-04 0.1602 n n + 19 8 0 1.112e-04 1.923e-04 0.1602 n n + 20 10 0 1.053e-04 1.880e-04 0.1602 n n + 21 4 0 5.814e-05 1.030e-04 0.1602 n n Subspace collapsed. + 22 6 0 6.766e-05 1.221e-04 0.1602 n n + 23 8 0 3.282e-05 6.028e-05 0.1602 n n + 24 10 0 3.179e-05 5.911e-05 0.1602 n n + 25 4 0 2.040e-05 3.805e-05 0.1602 n n Subspace collapsed. + 26 6 0 2.444e-05 4.599e-05 0.1602 n n + 27 8 0 1.320e-05 2.515e-05 0.1602 n n + 28 10 0 1.255e-05 2.417e-05 0.1602 n n + 29 4 0 6.732e-06 1.294e-05 0.1602 n n Subspace collapsed. + 30 6 0 7.788e-06 1.506e-05 0.1602 n n + 31 8 0 3.869e-06 7.520e-06 0.1602 n n + 32 10 0 3.600e-06 7.033e-06 0.1602 n n + 33 4 0 2.517e-06 4.919e-06 0.1602 n n Subspace collapsed. + 34 6 0 3.178e-06 6.236e-06 0.1602 n n + 35 8 1 1.473e-06 2.902e-06 0.1602 y n + 36 10 1 1.607e-06 3.175e-06 0.1602 y n + 37 4 1 8.427e-07 1.665e-06 0.1602 y n Subspace collapsed. + 38 6 1 1.092e-06 2.161e-06 0.1602 y n + 39 8 2 4.264e-07 8.453e-07 0.1602 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1602 a.u. (converged) + State 1: excitation energy = 0.1666 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B3u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 2.665e-01 3.987e-01 0.3214 n n Guess. + 1 4 0 1.529e-01 2.541e-01 0.2426 n n + 2 6 0 8.270e-02 1.505e-01 0.1826 n n + 3 8 0 8.246e-02 1.573e-01 0.1229 n n + 4 10 0 5.722e-02 8.886e-02 0.0949 n n + 5 4 0 3.329e-02 5.465e-02 0.0897 n n Subspace collapsed. + 6 6 0 3.475e-02 6.617e-02 0.0874 n n + 7 8 0 2.805e-02 5.475e-02 0.0868 n n + 8 10 0 2.795e-02 5.553e-02 0.0867 n n + 9 4 0 1.419e-02 2.827e-02 0.0867 n n Subspace collapsed. + 10 6 0 1.056e-02 2.109e-02 0.0866 n n + 11 8 0 1.146e-02 2.291e-02 0.0866 n n + 12 10 0 1.319e-02 2.637e-02 0.0866 n n + 13 4 0 7.963e-03 1.593e-02 0.0866 n n Subspace collapsed. + 14 6 0 9.437e-03 1.887e-02 0.0866 n n + 15 8 0 9.525e-03 1.905e-02 0.0866 n n + 16 10 0 1.124e-02 2.249e-02 0.0866 n n + 17 4 0 5.679e-03 1.136e-02 0.0866 n n Subspace collapsed. + 18 6 0 5.062e-03 1.012e-02 0.0866 n n + 19 8 0 3.060e-03 6.121e-03 0.0866 n n + 20 10 0 3.632e-03 7.264e-03 0.0866 n n + 21 4 1 2.071e-03 4.142e-03 0.0866 y n Subspace collapsed. + 22 6 1 3.172e-03 6.343e-03 0.0866 y n + 23 8 1 2.513e-03 5.026e-03 0.0866 y n + 24 10 1 2.914e-03 5.828e-03 0.0866 y n + 25 4 1 1.439e-03 2.877e-03 0.0866 y n Subspace collapsed. + 26 6 1 1.478e-03 2.956e-03 0.0866 y n + 27 8 1 8.938e-04 1.788e-03 0.0866 y n + 28 10 1 1.025e-03 2.049e-03 0.0866 y n + 29 4 1 6.128e-04 1.226e-03 0.0866 y n Subspace collapsed. + 30 6 1 9.167e-04 1.833e-03 0.0866 y n + 31 8 1 7.211e-04 1.442e-03 0.0866 y n + 32 10 1 7.545e-04 1.509e-03 0.0866 y n + 33 4 1 4.421e-04 8.843e-04 0.0866 y n Subspace collapsed. + 34 6 1 4.383e-04 8.765e-04 0.0866 y n + 35 8 1 2.385e-04 4.769e-04 0.0866 y n + 36 10 1 3.295e-04 6.590e-04 0.0866 y n + 37 4 1 1.599e-04 3.197e-04 0.0866 y n Subspace collapsed. + 38 6 1 2.642e-04 5.283e-04 0.0866 y n + 39 8 1 1.908e-04 3.817e-04 0.0866 y n + 40 10 1 2.076e-04 4.153e-04 0.0866 y n + 41 4 1 1.261e-04 2.522e-04 0.0866 y n Subspace collapsed. + 42 5 1 1.160e-04 2.321e-04 0.0866 y n + 43 6 1 7.396e-05 1.479e-04 0.0866 y n + 44 7 1 9.514e-05 1.903e-04 0.0866 y n + 45 8 1 1.106e-04 2.211e-04 0.0866 y n + 46 9 1 6.678e-05 1.336e-04 0.0866 y n + 47 10 1 4.110e-05 8.220e-05 0.0866 y n + 48 3 1 2.051e-05 4.103e-05 0.0866 y n Subspace collapsed. + 49 4 1 1.892e-05 3.785e-05 0.0866 y n + 50 5 1 1.047e-05 2.094e-05 0.0866 y n + 51 6 1 5.023e-06 1.005e-05 0.0866 y n + 52 7 1 4.759e-06 9.519e-06 0.0866 y n + 53 8 1 3.315e-06 6.630e-06 0.0866 y n + 54 9 1 3.813e-06 7.625e-06 0.0866 y n + 55 10 1 4.101e-06 8.202e-06 0.0866 y n + 56 3 1 1.860e-06 3.719e-06 0.0866 y n Subspace collapsed. + 57 4 1 1.981e-06 3.963e-06 0.0866 y n + 58 5 1 1.294e-06 2.588e-06 0.0866 y n + 59 6 1 1.250e-06 2.500e-06 0.0866 y n +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.0866 a.u. (converged) + State 1: excitation energy = 0.1853 a.u. (not converged) + ------------------------------------------------------------ + + +-------------------------------------------------------------------------------- + Excited State Summary +-------------------------------------------------------------------------------- + Performing a spin-flip ADC calculation +-------------------------------------------------------------------------------- + + Excited state 1 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Ag R^2 = 1.13710e-09 + + Total energy: -154.1874416597 a.u. + Excitation energy: -2.061201 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9119, V2^2 = 0.0881 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 1 (B2g) B 0.8719 + 1 (B3g) A 2 (B2g) B 0.3306 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 2 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1g R^2 = 5.16122e-07 + + Total energy: -154.1302063156 a.u. + Excitation energy: -0.503748 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9039, V2^2 = 0.0961 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B2g) B 0.6288 + 1 (B3g) A 1 (B3g) B 0.5474 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 3 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1g R^2 = 9.48019e-07 + + Total energy: -154.0686673535 a.u. + Excitation energy: 1.170812 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9056, V2^2 = 0.0944 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B2g) B 0.6261 + 1 (B3g) A 1 (B3g) B -0.5945 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 4 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) Ag R^2 = 6.94716e-07 + + Total energy: -154.0504569207 a.u. + Excitation energy: 1.666343 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.8285, V2^2 = 0.1715 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B3g) B 0.7470 + 1 (B2g) A 2 (B3g) B 0.4907 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 5 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B2u R^2 = 2.34095e-13 + + Total energy: -154.0250480054 a.u. + Excitation energy: 2.357755 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.4114, V2^2 = 0.5886 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 2 (Au ) B -0.4031 + 1 (B1u) A 1 (B2g) B 0.4002 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 6 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1u R^2 = 1.10356e-07 + + Total energy: -153.9809375478 a.u. + Excitation energy: 3.558062 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.8962, V2^2 = 0.1038 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 4 (B3u) B 0.7147 + 3 (B2u) A 1 (B2g) B 0.4684 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 7 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B2g R^2 = 1.34766e-10 + + Total energy: -153.9787825872 a.u. + Excitation energy: 3.616701 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9039, V2^2 = 0.0961 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 5 (Ag ) B 0.9182 + 1 (B3g) A 7 (Ag ) B 0.1745 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 8 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1u R^2 = 7.40017e-07 + + Total energy: -153.9744928894 a.u. + Excitation energy: 3.733430 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.8441, V2^2 = 0.1559 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 3 (B2u) A 1 (B2g) B 0.7154 + 1 (B3g) A 4 (B3u) B -0.4793 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 9 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) Au R^2 = 6.44486e-10 + + Total energy: -153.9692788218 a.u. + Excitation energy: 3.875312 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9084, V2^2 = 0.0916 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 4 (B2u) B 0.9211 + 1 (B3g) A 6 (B2u) B 0.1767 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 10 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B2g R^2 = 9.73518e-07 + + Total energy: -153.9580182774 a.u. + Excitation energy: 4.181727 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0045, V2^2 = 0.9955 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B3g) A 5 (Ag ) A 1 (B2g) B 0.4209 + 1 (B2g) A 1 (B3g) A 5 (Ag ) A 2 (B2g) B 0.1915 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 11 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B3u R^2 = 1.11861e-07 + + Total energy: -153.9515279374 a.u. + Excitation energy: 4.358338 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.4218, V2^2 = 0.5782 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 2 (Au ) B -0.3639 + 1 (B1u) A 1 (B3g) B 0.3591 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 12 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Au R^2 = 9.83626e-07 + + Total energy: -153.9486506092 a.u. + Excitation energy: 4.436634 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0041, V2^2 = 0.9959 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B3g) A 4 (B2u) A 1 (B2g) B 0.4290 + 1 (B2g) A 1 (B3g) A 4 (B2u) A 2 (B2g) B 0.1948 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 13 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B3u R^2 = 8.45344e-07 + + Total energy: -153.9451051026 a.u. + Excitation energy: 4.533112 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.8624, V2^2 = 0.1376 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 2 (B1u) B 0.9055 + 1 (B2g) A 2 (Au ) B 0.1093 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 14 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B3g R^2 = 4.83005e-09 + + Total energy: -153.9430652298 a.u. + Excitation energy: 4.588620 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9011, V2^2 = 0.0989 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 3 (B1g) B 0.8933 + 1 (B3g) A 5 (B1g) B -0.2127 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 15 (B3u) [not converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B2u R^2 = 2.50046e-06 + + Total energy: -153.9264085591 a.u. + Excitation energy: 5.041871 eV + + + + V1^2 = 0.5472, V2^2 = 0.4528 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 1 (Au ) B 0.4243 + 1 (B1u) A 1 (B2g) B 0.4226 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 16 (B2g) [not converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B3g R^2 = 2.43806e-04 + + Total energy: -153.9209416198 a.u. + Excitation energy: 5.190634 eV + + + + V1^2 = 0.1391, V2^2 = 0.8609 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B3g) A 3 (B1g) A 1 (B2g) B 0.3818 + 4 (Ag ) A 1 (B2g) B -0.3414 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + +-------------------------------------------------------------------------------- + Time of ADC calculation: CPU 562.74 s wall 569.10 s +================================================================================ + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-11.257 -11.257 -11.256 -11.255 -1.193 -0.951 -0.856 -0.721 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.709 -0.568 -0.565 -0.552 -0.467 -0.343 -0.241 + 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.082 0.084 0.086 0.101 0.128 0.137 0.139 0.157 + 4 B3u 4 B2u 5 Ag 3 B1g 2 B1u 1 Au 6 Ag 2 B2g + 0.165 0.168 0.172 0.173 0.219 0.243 0.247 0.249 + 5 B3u 2 B3g 5 B2u 7 Ag 4 B1g 2 Au 6 B3u 6 B2u + 0.288 0.318 0.346 0.385 0.405 0.423 0.494 0.516 + 5 B1g 7 B3u 8 Ag 6 B1g 7 B2u 8 B3u 8 B2u 7 B1g + 0.767 0.783 0.887 0.889 0.892 0.893 0.925 0.966 + 9 Ag 8 B1g 3 B1u 10 Ag 3 B2g 9 B3u 3 B3g 3 Au + 1.009 1.045 1.084 1.095 1.158 1.180 1.223 1.247 + 9 B2u 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u 11 B3u 12 Ag + 1.285 1.430 1.492 1.526 1.535 1.601 1.765 1.830 + 11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g + 1.878 1.900 2.033 2.194 2.313 2.321 2.380 2.562 + 12 B1g 13 Ag 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au + 2.611 2.711 2.753 2.816 2.886 2.967 3.079 3.300 + 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g + 3.393 + 15 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-11.246 -11.245 -11.245 -11.244 -1.144 -0.894 -0.807 -0.696 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.694 -0.558 -0.535 -0.455 -0.378 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + 0.047 0.083 0.086 0.088 0.095 0.103 0.139 0.141 + 1 B2g 4 B3u 4 B2u 5 Ag 1 B3g 3 B1g 2 B1u 6 Ag + 0.167 0.173 0.173 0.181 0.187 0.219 0.225 0.254 + 5 B3u 5 B2u 1 Au 7 Ag 2 B2g 4 B1g 2 B3g 6 B3u + 0.259 0.293 0.347 0.351 0.376 0.403 0.425 0.429 + 6 B2u 5 B1g 7 B3u 8 Ag 2 Au 6 B1g 7 B2u 8 B3u + 0.506 0.527 0.774 0.819 0.895 0.904 0.945 0.955 + 8 B2u 7 B1g 9 Ag 8 B1g 10 Ag 9 B3u 3 B1u 3 B2g + 0.995 1.027 1.032 1.063 1.103 1.103 1.172 1.190 + 3 B3g 9 B2u 3 Au 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u + 1.238 1.255 1.304 1.444 1.500 1.546 1.582 1.670 + 11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u + 1.825 1.884 1.894 1.913 2.050 2.230 2.342 2.360 + 4 B2g 4 B3g 12 B1g 13 Ag 14 Ag 13 B2u 13 B3u 5 B2g + 2.416 2.605 2.655 2.729 2.794 2.825 2.905 3.000 + 15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g + 3.096 3.308 3.402 + 15 B2u 14 B1g 15 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.243205 0.550599 + 2 C -0.243205 0.550599 + 3 C -0.243205 0.550599 + 4 C -0.243205 0.550599 + 5 H 0.243205 -0.050599 + 6 H 0.243205 -0.050599 + 7 H 0.243205 -0.050599 + 8 H 0.243205 -0.050599 + -------------------------------------------------------- + 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 -20.8207 XY 0.0000 YY -22.8336 + XZ -0.0000 YZ 0.0000 ZZ -28.2679 + 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 -134.3734 XXXY 0.0000 XXYY -32.7026 + XYYY 0.0000 YYYY -117.5540 XXXZ -0.0000 + XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 + XXZZ -33.7125 XYZZ -0.0000 YYZZ -31.4025 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -38.9819 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\HF\6-31+G*\44(3)\emonino\MonJan2516:15:192021MonJan2516:15:192021\0\\#,HF,6-31+G*,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\HF=-153.617984\\@ + + Total job time: 572.11s(wall), 564.34s(cpu) + Mon Jan 25 16:15:19 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-ADC/sf-adc2-x/q_chem b/SF-ADC/sf-adc2-x/q_chem new file mode 100755 index 0000000..5891cf0 --- /dev/null +++ b/SF-ADC/sf-adc2-x/q_chem @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name=cbutadiene +#SBATCH --nodes=1 +#SBATCH -n 16 +#SBATCH -p q-chem + +#g09 cbutadiene_opt.com + +qchem 6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp 6-31+G_d/CBD_sf_adc2_x_6_31G_d.log + + diff --git a/SF-ADC/sf-adc2/6-31+G_d/CBD_sf_adc2_6_31G_d.inp b/SF-ADC/sf-adc2/6-31+G_d/CBD_sf_adc2_6_31G_d.inp new file mode 100644 index 0000000..1f93585 --- /dev/null +++ b/SF-ADC/sf-adc2/6-31+G_d/CBD_sf_adc2_6_31G_d.inp @@ -0,0 +1,31 @@ +$comment +SF-ADC2 +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 + +$end + +$rem +JOBTYPE = sp +METHOD = ADC(2) +BASIS = 6-31+G* +MEM_TOTAL = 4000 +MEM_STATIC = 100 +EE_TRIPLETS = 2 +EE_SINGLETS = 2 +SF_STATES = 2 +PURECART = 1111 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +$end diff --git a/SF-ADC/sf-adc2/6-31+G_d/CBD_sf_adc2_6_31G_d.log b/SF-ADC/sf-adc2/6-31+G_d/CBD_sf_adc2_6_31G_d.log new file mode 100644 index 0000000..d5353d8 --- /dev/null +++ b/SF-ADC/sf-adc2/6-31+G_d/CBD_sf_adc2_6_31G_d.log @@ -0,0 +1,1169 @@ + +Running Job 1 of 1 6-31+G_d/CBD_sf_adc2_6_31G_d.inp +qchem 6-31+G_d/CBD_sf_adc2_6_31G_d.inp_46558.0 /mnt/beegfs/tmpdir/qchem46558/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_adc2_6_31G_d.inp_46558.0 /mnt/beegfs/tmpdir/qchem46558/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, + S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, + K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, + A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, + A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, + S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, + J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, + J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, + E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, + Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, + Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, + T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, + S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, + S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, + T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, + T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, + M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, + J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, + Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, + Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, + W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, + A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, + T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, + WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, + J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, + P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.2.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). + http://arma.sourceforge.net/ + + Q-Chem begins on Mon Jan 25 15:55:53 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem46558// + 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-ADC2 +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 + +$end + +$rem +JOBTYPE = sp +METHOD = ADC(2) +BASIS = 6-31+G* +MEM_TOTAL = 4000 +MEM_STATIC = 100 +EE_TRIPLETS = 2 +EE_SINGLETS = 2 +SF_STATES = 2 +PURECART = 1111 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.7824854600 0.6720800100 -0.0000000000 + 2 C -0.7824854600 0.6720800100 0.0000000000 + 3 C 0.7824854600 -0.6720800100 -0.0000000000 + 4 C -0.7824854600 -0.6720800100 0.0000000000 + 5 H 1.5422776500 1.4340412300 -0.0000000000 + 6 H -1.5422776500 1.4340412300 0.0000000000 + 7 H 1.5422776500 -1.4340412300 -0.0000000000 + 8 H -1.5422776500 -1.4340412300 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 98.83857161 hartrees + There are 15 alpha and 13 beta electrons + + Q-Chem warning in module forms1/BasisType.C, line 1983: + + You are not using the predefined 5D/6D in this basis set. + + Requested basis set is 6-31+G(d) + There are 28 shells and 80 basis functions + Total memory of 4000 MB is distributed as follows: + MEM_STATIC is set to 100 MB + QALLOC/CCMAN JOB total memory use is 3900 MB + Warning: actual memory use might exceed 4000 MB + + Total QAlloc Memory Limit 4000 MB + Mega-Array Size 98 MB + MEM_STATIC part 100 MB + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.564971 + C ( 3) 1.344160 2.062983 + C ( 4) 2.062983 1.344160 1.564971 + H ( 5) 1.076043 2.446448 2.238980 3.136920 + H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 + H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 + H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 + H ( 7) + H ( 8) 3.084555 + + A cutoff of 1.0D-11 yielded 406 shell pairs + There are 3352 function pairs ( 3702 Cartesian) + Smallest overlap matrix eigenvalue = 2.41E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000022 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + An unrestricted Hartree-Fock SCF calculation will be + performed using Pulay DIIS extrapolation + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -155.0598004125 8.48E-02 + 2 -153.5721137867 5.48E-03 + 3 -153.6143411056 1.36E-03 + 4 -153.6178162489 1.64E-04 + 5 -153.6179380512 6.22E-05 + 6 -153.6179677997 1.34E-05 + 7 -153.6179791837 5.66E-06 + 8 -153.6179836307 1.77E-06 + 9 -153.6179843208 4.54E-07 + 10 -153.6179843840 8.78E-08 + 11 -153.6179843895 2.58E-08 + 12 -153.6179843900 4.43E-09 Convergence criterion met + --------------------------------------- + = 2.0160 + SCF time: CPU 0.58 s wall 1.34 s + SCF energy in the final basis set = -153.61798439 + Total energy in the final basis set = -153.61798439 +================================================================================ +| | +| A D C M A N | +| | + ------------------------------------------------------------------------------ +| | +| Components: | +| | +| - libvmm - 1.3-trunk | +| Authors: | +| Evgeny Epifanovsky, Ilya Kaliman | +| | +| - libtensor - 2.5-trunk | +| Authors: | +| Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, | +| Ilya Kaliman | +| | +| - libwfa - 1.1-beta | +| Authors: | +| Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit | +| | +| - libadc - 1.1-trunk | +| Authors: | +| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | +| Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel | +| | +| - adcman - 2.6-trunk | +| Authors: | +| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | +| Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, | +| Matthias Schneider, Jan Wenzel, Andreas Dreuw | +| | +| Authors of earlier versions of ADCMAN: | +| Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit | +| | +================================================================================ + + + Alpha MOs, Unrestricted + -- Occupied -- +-11.257 -11.257 -11.256 -11.255 -1.193 -0.951 -0.856 -0.721 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.709 -0.568 -0.565 -0.552 -0.467 -0.343 -0.241 + 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.082 0.084 0.086 0.101 0.128 0.137 0.139 0.157 + 4 B3u 4 B2u 5 Ag 3 B1g 2 B1u 1 Au 6 Ag 2 B2g + 0.165 0.168 0.172 0.173 0.219 0.243 0.247 0.249 + 5 B3u 2 B3g 5 B2u 7 Ag 4 B1g 2 Au 6 B3u 6 B2u + 0.288 0.318 0.346 0.385 0.405 0.423 0.494 0.516 + 5 B1g 7 B3u 8 Ag 6 B1g 7 B2u 8 B3u 8 B2u 7 B1g + 0.767 0.783 0.887 0.889 0.892 0.893 0.925 0.966 + 9 Ag 8 B1g 3 B1u 10 Ag 3 B2g 9 B3u 3 B3g 3 Au + 1.009 1.045 1.084 1.095 1.158 1.180 1.223 1.247 + 9 B2u 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u 11 B3u 12 Ag + 1.285 1.430 1.492 1.526 1.535 1.601 1.765 1.830 + 11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g + 1.878 1.900 2.033 2.194 2.313 2.321 2.380 2.562 + 12 B1g 13 Ag 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au + 2.611 2.711 2.753 2.816 2.886 2.967 3.079 3.300 + 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g + 3.393 + 15 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-11.246 -11.245 -11.245 -11.244 -1.144 -0.894 -0.807 -0.696 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.694 -0.558 -0.535 -0.455 -0.378 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + 0.047 0.083 0.086 0.088 0.095 0.103 0.139 0.141 + 1 B2g 4 B3u 4 B2u 5 Ag 1 B3g 3 B1g 2 B1u 6 Ag + 0.167 0.173 0.173 0.181 0.187 0.219 0.225 0.254 + 5 B3u 5 B2u 1 Au 7 Ag 2 B2g 4 B1g 2 B3g 6 B3u + 0.259 0.293 0.347 0.351 0.376 0.403 0.425 0.429 + 6 B2u 5 B1g 7 B3u 8 Ag 2 Au 6 B1g 7 B2u 8 B3u + 0.506 0.527 0.774 0.819 0.895 0.904 0.945 0.955 + 8 B2u 7 B1g 9 Ag 8 B1g 10 Ag 9 B3u 3 B1u 3 B2g + 0.995 1.027 1.032 1.063 1.103 1.103 1.172 1.190 + 3 B3g 9 B2u 3 Au 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u + 1.238 1.255 1.304 1.444 1.500 1.546 1.582 1.670 + 11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u + 1.825 1.884 1.894 1.913 2.050 2.230 2.342 2.360 + 4 B2g 4 B3g 12 B1g 13 Ag 14 Ag 13 B2u 13 B3u 5 B2g + 2.416 2.605 2.655 2.729 2.794 2.825 2.905 3.000 + 15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g + 3.096 3.308 3.402 + 15 B2u 14 B1g 15 B1g + +-------------------------------------------------------------------------------- + HF Summary +-------------------------------------------------------------------------------- + Energy: -153.6179843900 a.u. + Dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 101.932633, 85.063918, 21.016489] + Total [a.u.]: 208.013041 +-------------------------------------------------------------------------------- + +-------------------------------------------------------------------------------- + MP(2) Summary +-------------------------------------------------------------------------------- + MP energy contribution: -0.4937095246 a.u. + Total energy: -154.1116939147 a.u. + Dip. moment [a.u.]: [ 0.000000, -0.000000, 0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 101.884790, 84.935429, 20.723943] + Total [a.u.]: 207.544162 +-------------------------------------------------------------------------------- + Starting Davidson for excited states of irrep Ag ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.196e-01 4.653e-01 0.1460 n n Guess. + 1 4 0 1.323e-01 1.945e-01 0.0266 n n + 2 6 0 3.067e-02 4.524e-02 0.0098 n n + 3 8 0 1.102e-02 1.720e-02 0.0077 n n + 4 10 0 1.814e-03 3.075e-03 0.0076 n n + 5 4 0 4.637e-04 7.748e-04 0.0076 n n Subspace collapsed. + 6 6 0 1.328e-04 2.304e-04 0.0076 n n + 7 8 0 4.584e-05 7.999e-05 0.0076 n n + 8 10 0 2.173e-05 4.019e-05 0.0076 n n + 9 4 0 5.296e-06 9.605e-06 0.0076 n n Subspace collapsed. + 10 6 0 2.840e-06 5.409e-06 0.0076 n n + 11 8 1 1.274e-06 2.505e-06 0.0076 y n + 12 10 2 2.906e-07 5.626e-07 0.0076 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.0076 a.u. (converged) + State 1: excitation energy = 0.0711 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B1g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.316e-01 4.751e-01 0.0840 n n Guess. + 1 4 0 1.382e-01 2.402e-01 -0.0392 n n + 2 6 0 3.749e-02 6.490e-02 -0.0492 n n + 3 8 0 1.655e-02 3.177e-02 -0.0503 n n + 4 10 0 2.673e-03 5.038e-03 -0.0503 n n + 5 4 0 6.993e-04 1.273e-03 -0.0503 n n Subspace collapsed. + 6 6 0 2.751e-04 5.176e-04 -0.0503 n n + 7 8 0 7.947e-05 1.505e-04 -0.0503 n n + 8 10 0 5.556e-05 1.098e-04 -0.0503 n n + 9 4 0 5.213e-05 1.042e-04 -0.0503 n n Subspace collapsed. + 10 6 0 4.151e-05 8.300e-05 -0.0503 n n + 11 8 1 2.819e-05 5.638e-05 -0.0503 y n + 12 10 1 2.277e-05 4.553e-05 -0.0503 y n + 13 4 1 1.570e-05 3.139e-05 -0.0503 y n Subspace collapsed. + 14 6 1 8.372e-06 1.674e-05 -0.0503 y n + 15 8 1 4.734e-06 9.467e-06 -0.0503 y n + 16 10 1 1.134e-06 2.269e-06 -0.0503 y n + 17 4 2 3.954e-07 7.908e-07 -0.0503 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0503 a.u. (converged) + State 1: excitation energy = 0.1039 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B2g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 2.688e-01 4.034e-01 0.2765 n n Guess. + 1 4 0 8.017e-02 1.423e-01 0.1926 n n + 2 6 0 1.810e-02 2.683e-02 0.1895 n n + 3 8 0 8.482e-03 1.306e-02 0.1879 n n + 4 10 0 3.514e-03 5.190e-03 0.1879 n n + 5 4 0 2.137e-03 3.504e-03 0.1878 n n Subspace collapsed. + 6 6 0 1.422e-03 2.295e-03 0.1878 n n + 7 8 0 1.092e-03 1.799e-03 0.1878 n n + 8 10 0 5.773e-04 8.340e-04 0.1878 n n + 9 4 0 3.860e-04 5.954e-04 0.1878 n n Subspace collapsed. + 10 6 0 1.943e-04 2.898e-04 0.1878 n n + 11 8 0 1.571e-04 2.259e-04 0.1878 n n + 12 10 0 1.117e-04 1.825e-04 0.1878 n n + 13 4 0 9.626e-05 1.635e-04 0.1878 n n Subspace collapsed. + 14 6 0 1.088e-04 2.025e-04 0.1878 n n + 15 8 0 1.104e-04 2.148e-04 0.1878 n n + 16 10 0 1.041e-04 2.060e-04 0.1878 n n + 17 4 0 8.114e-05 1.609e-04 0.1878 n n Subspace collapsed. + 18 6 0 6.553e-05 1.304e-04 0.1878 n n + 19 8 0 4.945e-05 9.863e-05 0.1878 n n + 20 10 0 5.613e-05 1.121e-04 0.1878 n n + 21 4 0 3.792e-05 7.575e-05 0.1878 n n Subspace collapsed. + 22 6 0 5.046e-05 1.009e-04 0.1878 n n + 23 8 0 5.275e-05 1.055e-04 0.1878 n n + 24 10 0 5.236e-05 1.047e-04 0.1878 n n + 25 4 1 3.988e-05 7.976e-05 0.1878 y n Subspace collapsed. + 26 6 1 3.309e-05 6.617e-05 0.1878 y n + 27 8 1 2.321e-05 4.641e-05 0.1878 y n + 28 10 1 3.877e-05 7.754e-05 0.1878 y n + 29 4 1 2.069e-05 4.137e-05 0.1878 y n Subspace collapsed. + 30 6 1 2.151e-05 4.302e-05 0.1878 y n + 31 8 1 2.505e-05 5.010e-05 0.1878 y n + 32 10 1 2.422e-05 4.845e-05 0.1878 y n + 33 4 1 1.741e-05 3.482e-05 0.1878 y n Subspace collapsed. + 34 6 1 1.678e-05 3.357e-05 0.1878 y n + 35 8 1 1.480e-05 2.960e-05 0.1878 y n + 36 10 1 2.228e-05 4.456e-05 0.1878 y n + 37 4 1 1.072e-05 2.143e-05 0.1878 y n Subspace collapsed. + 38 6 1 1.112e-05 2.225e-05 0.1878 y n + 39 8 1 1.199e-05 2.398e-05 0.1878 y n + 40 10 1 1.272e-05 2.543e-05 0.1878 y n + 41 4 1 9.205e-06 1.841e-05 0.1878 y n Subspace collapsed. + 42 6 1 8.322e-06 1.664e-05 0.1878 y n + 43 8 1 7.977e-06 1.595e-05 0.1878 y n + 44 10 1 1.033e-05 2.065e-05 0.1878 y n + 45 4 1 5.882e-06 1.176e-05 0.1878 y n Subspace collapsed. + 46 6 1 6.997e-06 1.399e-05 0.1878 y n + 47 8 1 5.505e-06 1.101e-05 0.1878 y n + 48 10 1 7.077e-06 1.415e-05 0.1878 y n + 49 4 1 4.323e-06 8.646e-06 0.1878 y n Subspace collapsed. + 50 6 1 5.846e-06 1.169e-05 0.1878 y n + 51 8 1 4.022e-06 8.044e-06 0.1878 y n + 52 10 1 6.308e-06 1.262e-05 0.1878 y n + 53 4 1 2.549e-06 5.099e-06 0.1878 y n Subspace collapsed. + 54 6 1 4.149e-06 8.299e-06 0.1878 y n + 55 8 1 2.614e-06 5.229e-06 0.1878 y n + 56 10 1 4.344e-06 8.688e-06 0.1878 y n + 57 4 1 1.892e-06 3.783e-06 0.1878 y n Subspace collapsed. + 58 6 1 3.056e-06 6.113e-06 0.1878 y n + 59 8 1 2.033e-06 4.066e-06 0.1878 y n +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1878 a.u. (converged) + State 1: excitation energy = 0.2256 a.u. (not converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B3g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 2.545e-01 3.629e-01 0.2353 n n Guess. + 1 4 0 4.340e-02 6.435e-02 0.1547 n n + 2 6 0 1.296e-02 2.054e-02 0.1529 n n + 3 8 0 7.266e-03 1.308e-02 0.1524 n n + 4 10 0 3.642e-03 7.032e-03 0.1524 n n + 5 4 0 3.133e-03 6.166e-03 0.1524 n n Subspace collapsed. + 6 6 0 3.437e-03 6.853e-03 0.1524 n n + 7 8 0 4.143e-03 8.282e-03 0.1524 n n + 8 10 0 2.678e-03 5.356e-03 0.1524 n n + 9 4 0 1.549e-03 3.098e-03 0.1524 n n Subspace collapsed. + 10 6 0 1.251e-03 2.503e-03 0.1524 n n + 11 8 0 8.964e-04 1.793e-03 0.1524 n n + 12 10 0 4.878e-04 9.757e-04 0.1524 n n + 13 4 0 4.234e-04 8.467e-04 0.1524 n n Subspace collapsed. + 14 6 1 4.953e-04 9.907e-04 0.1524 y n + 15 8 1 4.584e-04 9.167e-04 0.1524 y n + 16 10 1 4.880e-04 9.760e-04 0.1524 y n + 17 4 1 2.947e-04 5.894e-04 0.1524 y n Subspace collapsed. + 18 6 1 1.979e-04 3.957e-04 0.1524 y n + 19 8 1 8.860e-05 1.772e-04 0.1524 y n + 20 10 1 1.475e-04 2.950e-04 0.1524 y n + 21 4 1 6.306e-05 1.261e-04 0.1524 y n Subspace collapsed. + 22 6 1 1.267e-04 2.534e-04 0.1524 y n + 23 8 1 1.146e-04 2.291e-04 0.1524 y n + 24 10 1 1.269e-04 2.538e-04 0.1524 y n + 25 4 1 5.981e-05 1.196e-04 0.1524 y n Subspace collapsed. + 26 6 1 4.501e-05 9.002e-05 0.1524 y n + 27 8 1 2.071e-05 4.141e-05 0.1524 y n + 28 10 1 3.678e-05 7.357e-05 0.1524 y n + 29 4 1 1.500e-05 3.000e-05 0.1524 y n Subspace collapsed. + 30 6 1 2.897e-05 5.793e-05 0.1524 y n + 31 8 1 2.756e-05 5.513e-05 0.1524 y n + 32 10 1 2.898e-05 5.796e-05 0.1524 y n + 33 4 1 1.560e-05 3.119e-05 0.1524 y n Subspace collapsed. + 34 5 1 1.243e-05 2.487e-05 0.1524 y n + 35 6 1 8.100e-06 1.620e-05 0.1524 y n + 36 7 1 7.518e-06 1.504e-05 0.1524 y n + 37 8 1 1.160e-05 2.321e-05 0.1524 y n + 38 9 1 7.215e-06 1.443e-05 0.1524 y n + 39 10 1 3.429e-06 6.857e-06 0.1524 y n + 40 3 1 1.167e-06 2.334e-06 0.1524 y n Subspace collapsed. + 41 4 1 7.548e-07 1.510e-06 0.1524 y n + 42 5 1 5.337e-07 1.067e-06 0.1524 y n + 43 6 2 1.610e-07 3.220e-07 0.1524 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1524 a.u. (converged) + State 1: excitation energy = 0.2012 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep Au ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 2.541e-01 3.607e-01 0.2454 n n Guess. + 1 4 0 2.040e-01 3.955e-01 0.1596 n n + 2 6 0 7.039e-02 1.385e-01 0.1554 n n + 3 8 0 7.292e-02 1.435e-01 0.1533 n n + 4 10 0 3.702e-02 7.206e-02 0.1526 n n + 5 4 0 2.135e-02 4.060e-02 0.1523 n n Subspace collapsed. + 6 6 0 7.671e-03 1.481e-02 0.1522 n n + 7 8 0 7.571e-03 1.454e-02 0.1521 n n + 8 10 0 3.782e-03 7.342e-03 0.1521 n n + 9 4 0 1.093e-03 2.117e-03 0.1521 n n Subspace collapsed. + 10 6 0 4.759e-04 9.294e-04 0.1521 n n + 11 8 0 3.651e-04 7.116e-04 0.1521 n n + 12 10 0 2.144e-04 4.215e-04 0.1521 n n + 13 4 0 1.284e-04 2.525e-04 0.1521 n n Subspace collapsed. + 14 6 0 8.307e-05 1.642e-04 0.1521 n n + 15 8 0 5.407e-05 1.070e-04 0.1521 n n + 16 10 0 3.157e-05 6.265e-05 0.1521 n n + 17 4 0 1.588e-05 3.153e-05 0.1521 n n Subspace collapsed. + 18 6 0 8.454e-06 1.681e-05 0.1521 n n + 19 8 1 3.835e-06 7.630e-06 0.1521 y n + 20 10 1 3.004e-06 5.984e-06 0.1521 y n + 21 4 1 1.451e-06 2.891e-06 0.1521 y n Subspace collapsed. + 22 6 1 9.865e-07 1.967e-06 0.1521 y n + 23 8 2 4.998e-07 9.974e-07 0.1521 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1521 a.u. (converged) + State 1: excitation energy = 0.1673 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B1u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 2.501e-01 3.559e-01 0.2460 n n Guess. + 1 4 0 9.959e-02 1.845e-01 0.1642 n n + 2 6 0 2.368e-02 4.349e-02 0.1614 n n + 3 8 0 2.308e-02 4.539e-02 0.1607 n n + 4 10 0 3.849e-02 7.695e-02 0.1606 n n + 5 4 0 2.595e-02 5.190e-02 0.1606 n n Subspace collapsed. + 6 6 0 1.590e-02 3.181e-02 0.1606 n n + 7 8 0 1.604e-02 3.208e-02 0.1606 n n + 8 10 0 1.283e-02 2.566e-02 0.1606 n n + 9 4 0 5.823e-03 1.165e-02 0.1606 n n Subspace collapsed. + 10 6 0 3.474e-03 6.947e-03 0.1606 n n + 11 8 0 3.601e-03 7.201e-03 0.1606 n n + 12 10 0 3.430e-03 6.859e-03 0.1606 n n + 13 4 0 2.539e-03 5.078e-03 0.1606 n n Subspace collapsed. + 14 6 0 2.511e-03 5.022e-03 0.1606 n n + 15 8 0 2.769e-03 5.539e-03 0.1606 n n + 16 10 1 2.528e-03 5.057e-03 0.1606 y n + 17 4 1 1.342e-03 2.684e-03 0.1606 y n Subspace collapsed. + 18 6 1 1.441e-03 2.883e-03 0.1606 y n + 19 8 1 1.203e-03 2.406e-03 0.1606 y n + 20 10 1 1.387e-03 2.775e-03 0.1606 y n + 21 4 1 8.622e-04 1.724e-03 0.1606 y n Subspace collapsed. + 22 6 1 8.502e-04 1.700e-03 0.1606 y n + 23 8 1 7.322e-04 1.464e-03 0.1606 y n + 24 10 1 9.990e-04 1.998e-03 0.1606 y n + 25 4 1 4.463e-04 8.926e-04 0.1606 y n Subspace collapsed. + 26 6 1 6.189e-04 1.238e-03 0.1606 y n + 27 8 1 4.951e-04 9.902e-04 0.1606 y n + 28 10 1 4.447e-04 8.893e-04 0.1606 y n + 29 4 1 3.564e-04 7.128e-04 0.1606 y n Subspace collapsed. + 30 6 1 4.213e-04 8.427e-04 0.1606 y n + 31 8 1 3.542e-04 7.083e-04 0.1606 y n + 32 10 1 3.146e-04 6.292e-04 0.1606 y n + 33 4 1 1.812e-04 3.625e-04 0.1606 y n Subspace collapsed. + 34 6 1 2.867e-04 5.735e-04 0.1606 y n + 35 8 1 2.055e-04 4.111e-04 0.1606 y n + 36 10 1 1.602e-04 3.203e-04 0.1606 y n + 37 4 1 1.371e-04 2.742e-04 0.1606 y n Subspace collapsed. + 38 6 1 1.773e-04 3.545e-04 0.1606 y n + 39 8 1 1.300e-04 2.600e-04 0.1606 y n + 40 10 1 1.159e-04 2.319e-04 0.1606 y n + 41 4 1 8.208e-05 1.642e-04 0.1606 y n Subspace collapsed. + 42 6 1 9.685e-05 1.937e-04 0.1606 y n + 43 7 1 8.449e-05 1.690e-04 0.1606 y n + 44 8 1 6.061e-05 1.212e-04 0.1606 y n + 45 9 1 6.596e-05 1.319e-04 0.1606 y n + 46 10 1 7.629e-05 1.526e-04 0.1606 y n + 47 3 1 4.108e-05 8.215e-05 0.1606 y n Subspace collapsed. + 48 4 1 4.638e-05 9.276e-05 0.1606 y n + 49 5 1 3.588e-05 7.175e-05 0.1606 y n + 50 6 1 3.352e-05 6.704e-05 0.1606 y n + 51 7 1 2.727e-05 5.455e-05 0.1606 y n + 52 8 1 1.894e-05 3.789e-05 0.1606 y n + 53 9 1 2.330e-05 4.660e-05 0.1606 y n + 54 10 1 3.105e-05 6.210e-05 0.1606 y n + 55 3 1 1.455e-05 2.909e-05 0.1606 y n Subspace collapsed. + 56 4 1 1.040e-05 2.080e-05 0.1606 y n + 57 5 1 8.121e-06 1.624e-05 0.1606 y n + 58 6 1 8.898e-06 1.780e-05 0.1606 y n + 59 7 1 7.587e-06 1.517e-05 0.1606 y n +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1606 a.u. (converged) + State 1: excitation energy = 0.2240 a.u. (not converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B2u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 2.670e-01 3.938e-01 0.2620 n n Guess. + 1 4 0 1.435e-01 2.823e-01 0.1880 n n + 2 6 0 5.420e-02 1.066e-01 0.1865 n n + 3 8 0 4.034e-02 8.027e-02 0.1862 n n + 4 10 0 1.572e-02 3.124e-02 0.1861 n n + 5 4 0 1.128e-02 2.246e-02 0.1861 n n Subspace collapsed. + 6 6 0 8.028e-03 1.602e-02 0.1861 n n + 7 8 0 4.152e-03 8.291e-03 0.1861 n n + 8 10 0 2.025e-03 4.045e-03 0.1861 n n + 9 4 0 1.225e-03 2.449e-03 0.1861 n n Subspace collapsed. + 10 6 0 7.511e-04 1.502e-03 0.1861 n n + 11 8 0 2.434e-04 4.867e-04 0.1861 n n + 12 10 0 1.838e-04 3.676e-04 0.1861 n n + 13 4 0 8.345e-05 1.669e-04 0.1861 n n Subspace collapsed. + 14 6 0 1.080e-04 2.160e-04 0.1861 n n + 15 8 1 4.447e-05 8.894e-05 0.1861 y n + 16 10 1 2.643e-05 5.286e-05 0.1861 y n + 17 4 1 1.194e-05 2.387e-05 0.1861 y n Subspace collapsed. + 18 6 1 8.163e-06 1.633e-05 0.1861 y n + 19 8 1 2.932e-06 5.865e-06 0.1861 y n + 20 10 1 2.389e-06 4.778e-06 0.1861 y n + 21 4 1 1.018e-06 2.036e-06 0.1861 y n Subspace collapsed. + 22 6 1 1.266e-06 2.532e-06 0.1861 y n + 23 8 1 5.459e-07 1.092e-06 0.1861 y n + 24 10 2 3.635e-07 7.270e-07 0.1861 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1861 a.u. (converged) + State 1: excitation energy = 0.2427 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B3u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 2.665e-01 3.987e-01 0.3214 n n Guess. + 1 4 0 1.494e-01 2.572e-01 0.2267 n n + 2 6 0 5.763e-02 1.112e-01 0.1889 n n + 3 8 0 3.323e-02 5.414e-02 0.1698 n n + 4 10 0 3.442e-02 6.496e-02 0.1671 n n + 5 4 0 1.507e-02 2.920e-02 0.1667 n n Subspace collapsed. + 6 6 0 1.029e-02 2.016e-02 0.1667 n n + 7 8 0 1.071e-02 2.131e-02 0.1666 n n + 8 10 0 7.898e-03 1.577e-02 0.1666 n n + 9 4 0 6.153e-03 1.230e-02 0.1666 n n Subspace collapsed. + 10 6 0 5.420e-03 1.084e-02 0.1666 n n + 11 8 0 2.324e-03 4.647e-03 0.1666 n n + 12 10 0 3.579e-03 7.158e-03 0.1666 n n + 13 4 0 1.451e-03 2.903e-03 0.1666 n n Subspace collapsed. + 14 6 0 1.879e-03 3.758e-03 0.1666 n n + 15 8 0 1.101e-03 2.203e-03 0.1666 n n + 16 10 0 7.850e-04 1.570e-03 0.1666 n n + 17 4 1 5.418e-04 1.084e-03 0.1666 y n Subspace collapsed. + 18 6 1 6.511e-04 1.302e-03 0.1666 y n + 19 8 1 2.284e-04 4.569e-04 0.1666 y n + 20 10 1 3.032e-04 6.064e-04 0.1666 y n + 21 4 1 1.173e-04 2.346e-04 0.1666 y n Subspace collapsed. + 22 6 1 2.165e-04 4.329e-04 0.1666 y n + 23 8 1 1.158e-04 2.315e-04 0.1666 y n + 24 10 1 9.369e-05 1.874e-04 0.1666 y n + 25 4 1 5.181e-05 1.036e-04 0.1666 y n Subspace collapsed. + 26 6 1 5.068e-05 1.014e-04 0.1666 y n + 27 8 1 2.624e-05 5.248e-05 0.1666 y n + 28 10 1 2.630e-05 5.260e-05 0.1666 y n + 29 4 1 1.271e-05 2.541e-05 0.1666 y n Subspace collapsed. + 30 6 1 1.810e-05 3.621e-05 0.1666 y n + 31 8 1 9.352e-06 1.870e-05 0.1666 y n + 32 10 1 1.001e-05 2.002e-05 0.1666 y n + 33 4 1 4.049e-06 8.097e-06 0.1666 y n Subspace collapsed. + 34 6 1 4.861e-06 9.721e-06 0.1666 y n + 35 7 1 2.609e-06 5.219e-06 0.1666 y n + 36 8 1 2.971e-06 5.943e-06 0.1666 y n + 37 9 1 2.595e-06 5.190e-06 0.1666 y n + 38 10 1 1.198e-06 2.397e-06 0.1666 y n + 39 3 1 5.029e-07 1.006e-06 0.1666 y n Subspace collapsed. + 40 4 2 4.079e-07 8.158e-07 0.1666 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1666 a.u. (converged) + State 1: excitation energy = 0.2434 a.u. (converged) + ------------------------------------------------------------ + + +-------------------------------------------------------------------------------- + Excited State Summary +-------------------------------------------------------------------------------- + Performing a spin-flip ADC calculation +-------------------------------------------------------------------------------- + + Excited state 1 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Ag R^2 = 3.08713e-10 + + Total energy: -154.1620167826 a.u. + Excitation energy: -1.369355 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9616, V2^2 = 0.0384 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 1 (B2g) B 0.8880 + 1 (B3g) A 2 (B2g) B 0.3276 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 2 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1g R^2 = 1.46270e-07 + + Total energy: -154.1040481173 a.u. + Excitation energy: 0.208053 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9597, V2^2 = 0.0403 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B2g) B 0.6406 + 1 (B3g) A 1 (B3g) B 0.5773 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 3 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1g R^2 = 5.62596e-07 + + Total energy: -154.0406202246 a.u. + Excitation energy: 1.934013 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9484, V2^2 = 0.0516 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B2g) B -0.6510 + 1 (B3g) A 1 (B3g) B 0.6121 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 4 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) Ag R^2 = 7.90771e-07 + + Total energy: -154.0078079279 a.u. + Excitation energy: 2.826881 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9332, V2^2 = 0.0668 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B3g) B 0.7934 + 1 (B2g) A 2 (B3g) B 0.4928 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 5 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1u R^2 = 6.45479e-08 + + Total energy: -153.9595752964 a.u. + Excitation energy: 4.139358 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9476, V2^2 = 0.0524 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 4 (B3u) B 0.8597 + 1 (B3g) A 7 (B3u) B 0.2817 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 6 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B2g R^2 = 3.17531e-13 + + Total energy: -153.9593196742 a.u. + Excitation energy: 4.146314 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9478, V2^2 = 0.0522 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 5 (Ag ) B 0.9410 + 1 (B3g) A 7 (Ag ) B 0.1796 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 7 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) Au R^2 = 2.26287e-13 + + Total energy: -153.9510842640 a.u. + Excitation energy: 4.370411 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9477, V2^2 = 0.0523 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 4 (B2u) B 0.9433 + 1 (B3g) A 6 (B2u) B 0.1713 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 8 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B2u R^2 = 2.80571e-13 + + Total energy: -153.9450572390 a.u. + Excitation energy: 4.534415 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9487, V2^2 = 0.0513 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 2 (Au ) B 0.5886 + 1 (B1u) A 1 (B2g) B -0.5596 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 9 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1u R^2 = 9.97430e-07 + + Total energy: -153.9443760507 a.u. + Excitation energy: 4.552951 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9423, V2^2 = 0.0577 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 3 (B2u) A 1 (B2g) B 0.8656 + 3 (B2u) A 2 (B2g) B 0.3020 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 10 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B3u R^2 = 8.18526e-10 + + Total energy: -153.9256293135 a.u. + Excitation energy: 5.063075 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9562, V2^2 = 0.0438 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 2 (B1u) B 0.9666 + 1 (B3g) A 3 (B1u) B -0.0770 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 11 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B3g R^2 = 7.35157e-13 + + Total energy: -153.9238917652 a.u. + Excitation energy: 5.110356 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9459, V2^2 = 0.0541 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 3 (B1g) B -0.9221 + 1 (B3g) A 5 (B1g) B 0.1981 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 12 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B2g R^2 = 3.21967e-07 + + Total energy: -153.9104532984 a.u. + Excitation energy: 5.476036 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9583, V2^2 = 0.0417 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 7 (Ag ) B 0.9035 + 1 (B3g) A 6 (Ag ) B 0.2909 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 13 (B1u) [not converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Au R^2 = 1.51739e-05 + + Total energy: -153.8876659657 a.u. + Excitation energy: 6.096111 eV + + + + V1^2 = 0.9309, V2^2 = 0.0691 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 4 (B3u) B 0.8701 + 1 (B2g) A 7 (B3u) B 0.2245 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 14 (B2g) [not converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B3g R^2 = 4.06638e-06 + + Total energy: -153.8860774192 a.u. + Excitation energy: 6.139337 eV + + + + V1^2 = 0.9279, V2^2 = 0.0721 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 5 (Ag ) B 0.9200 + 1 (B2g) A 7 (Ag ) B 0.1743 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 15 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B3u R^2 = 7.26983e-07 + + Total energy: -153.8690230927 a.u. + Excitation energy: 6.603409 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9503, V2^2 = 0.0497 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 2 (Au ) B 0.5880 + 1 (B1u) A 1 (B3g) B -0.4914 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 16 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B2u R^2 = 8.15850e-07 + + Total energy: -153.8682480441 a.u. + Excitation energy: 6.624499 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9325, V2^2 = 0.0675 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 1 (Au ) B -0.6356 + 1 (B1u) A 1 (B2g) B -0.5866 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + +-------------------------------------------------------------------------------- + Time of ADC calculation: CPU 257.02 s wall 260.73 s +================================================================================ + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-11.257 -11.257 -11.256 -11.255 -1.193 -0.951 -0.856 -0.721 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.709 -0.568 -0.565 -0.552 -0.467 -0.343 -0.241 + 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.082 0.084 0.086 0.101 0.128 0.137 0.139 0.157 + 4 B3u 4 B2u 5 Ag 3 B1g 2 B1u 1 Au 6 Ag 2 B2g + 0.165 0.168 0.172 0.173 0.219 0.243 0.247 0.249 + 5 B3u 2 B3g 5 B2u 7 Ag 4 B1g 2 Au 6 B3u 6 B2u + 0.288 0.318 0.346 0.385 0.405 0.423 0.494 0.516 + 5 B1g 7 B3u 8 Ag 6 B1g 7 B2u 8 B3u 8 B2u 7 B1g + 0.767 0.783 0.887 0.889 0.892 0.893 0.925 0.966 + 9 Ag 8 B1g 3 B1u 10 Ag 3 B2g 9 B3u 3 B3g 3 Au + 1.009 1.045 1.084 1.095 1.158 1.180 1.223 1.247 + 9 B2u 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u 11 B3u 12 Ag + 1.285 1.430 1.492 1.526 1.535 1.601 1.765 1.830 + 11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g + 1.878 1.900 2.033 2.194 2.313 2.321 2.380 2.562 + 12 B1g 13 Ag 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au + 2.611 2.711 2.753 2.816 2.886 2.967 3.079 3.300 + 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g + 3.393 + 15 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-11.246 -11.245 -11.245 -11.244 -1.144 -0.894 -0.807 -0.696 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.694 -0.558 -0.535 -0.455 -0.378 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + 0.047 0.083 0.086 0.088 0.095 0.103 0.139 0.141 + 1 B2g 4 B3u 4 B2u 5 Ag 1 B3g 3 B1g 2 B1u 6 Ag + 0.167 0.173 0.173 0.181 0.187 0.219 0.225 0.254 + 5 B3u 5 B2u 1 Au 7 Ag 2 B2g 4 B1g 2 B3g 6 B3u + 0.259 0.293 0.347 0.351 0.376 0.403 0.425 0.429 + 6 B2u 5 B1g 7 B3u 8 Ag 2 Au 6 B1g 7 B2u 8 B3u + 0.506 0.527 0.774 0.819 0.895 0.904 0.945 0.955 + 8 B2u 7 B1g 9 Ag 8 B1g 10 Ag 9 B3u 3 B1u 3 B2g + 0.995 1.027 1.032 1.063 1.103 1.103 1.172 1.190 + 3 B3g 9 B2u 3 Au 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u + 1.238 1.255 1.304 1.444 1.500 1.546 1.582 1.670 + 11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u + 1.825 1.884 1.894 1.913 2.050 2.230 2.342 2.360 + 4 B2g 4 B3g 12 B1g 13 Ag 14 Ag 13 B2u 13 B3u 5 B2g + 2.416 2.605 2.655 2.729 2.794 2.825 2.905 3.000 + 15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g + 3.096 3.308 3.402 + 15 B2u 14 B1g 15 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.243205 0.550599 + 2 C -0.243205 0.550599 + 3 C -0.243205 0.550599 + 4 C -0.243205 0.550599 + 5 H 0.243205 -0.050599 + 6 H 0.243205 -0.050599 + 7 H 0.243205 -0.050599 + 8 H 0.243205 -0.050599 + -------------------------------------------------------- + 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 -20.8207 XY 0.0000 YY -22.8336 + XZ -0.0000 YZ 0.0000 ZZ -28.2679 + 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 -134.3734 XXXY 0.0000 XXYY -32.7026 + XYYY 0.0000 YYYY -117.5540 XXXZ -0.0000 + XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 + XXZZ -33.7125 XYZZ -0.0000 YYZZ -31.4025 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -38.9819 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\HF\6-31+G*\44(3)\emonino\MonJan2516:00:162021MonJan2516:00:162021\0\\#,HF,6-31+G*,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\HF=-153.617984\\@ + + Total job time: 263.52s(wall), 258.62s(cpu) + Mon Jan 25 16:00:16 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-ADC/sf-adc2/q_chem b/SF-ADC/sf-adc2/q_chem new file mode 100755 index 0000000..c5fc57d --- /dev/null +++ b/SF-ADC/sf-adc2/q_chem @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name=cbutadiene +#SBATCH --nodes=1 +#SBATCH -n 16 +#SBATCH -p q-chem + +#g09 cbutadiene_opt.com + +qchem 6-31+G_d/CBD_sf_adc2_6_31G_d.inp 6-31+G_d/CBD_sf_adc2_6_31G_d.log + + diff --git a/SF-ADC/sf-adc3/6-31+G_d/CBD_sf_adc3_6_31G_d.inp b/SF-ADC/sf-adc3/6-31+G_d/CBD_sf_adc3_6_31G_d.inp new file mode 100644 index 0000000..2bf71e2 --- /dev/null +++ b/SF-ADC/sf-adc3/6-31+G_d/CBD_sf_adc3_6_31G_d.inp @@ -0,0 +1,31 @@ +$comment +SF-ADC3 +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 + +$end + +$rem +JOBTYPE = sp +METHOD = ADC(3) +BASIS = 6-31+G* +MEM_TOTAL = 4000 +MEM_STATIC = 100 +EE_TRIPLETS = 2 +EE_SINGLETS = 2 +SF_STATES = 2 +PURECART = 1111 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +$end diff --git a/SF-ADC/sf-adc3/6-31+G_d/CBD_sf_adc3_6_31G_d.log b/SF-ADC/sf-adc3/6-31+G_d/CBD_sf_adc3_6_31G_d.log new file mode 100644 index 0000000..dfe8d28 --- /dev/null +++ b/SF-ADC/sf-adc3/6-31+G_d/CBD_sf_adc3_6_31G_d.log @@ -0,0 +1,1200 @@ + +Running Job 1 of 1 6-31+G_d/CBD_sf_adc3_6_31G_d.inp +qchem 6-31+G_d/CBD_sf_adc3_6_31G_d.inp_47449.0 /mnt/beegfs/tmpdir/qchem47449/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_adc3_6_31G_d.inp_47449.0 /mnt/beegfs/tmpdir/qchem47449/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, + S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, + K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, + A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, + A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, + S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, + J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, + J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, + E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, + Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, + Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, + T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, + S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, + S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, + T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, + T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, + M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, + J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, + Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, + Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, + W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, + A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, + T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, + WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, + J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, + P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.2.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). + http://arma.sourceforge.net/ + + Q-Chem begins on Mon Jan 25 16:47:00 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem47449// + 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-ADC3 +$end + +$molecule +0 3 +C -0.78248546 -0.67208001 0.00000000 +C 0.78248546 -0.67208001 0.00000000 +C -0.78248546 0.67208001 0.00000000 +C 0.78248546 0.67208001 0.00000000 +H -1.54227765 -1.43404123 -0.00000000 +H 1.54227765 -1.43404123 0.00000000 +H -1.54227765 1.43404123 0.00000000 +H 1.54227765 1.43404123 -0.00000000 + +$end + +$rem +JOBTYPE = sp +METHOD = ADC(3) +BASIS = 6-31+G* +MEM_TOTAL = 4000 +MEM_STATIC = 100 +EE_TRIPLETS = 2 +EE_SINGLETS = 2 +SF_STATES = 2 +PURECART = 1111 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.7824854600 0.6720800100 -0.0000000000 + 2 C -0.7824854600 0.6720800100 0.0000000000 + 3 C 0.7824854600 -0.6720800100 -0.0000000000 + 4 C -0.7824854600 -0.6720800100 0.0000000000 + 5 H 1.5422776500 1.4340412300 -0.0000000000 + 6 H -1.5422776500 1.4340412300 0.0000000000 + 7 H 1.5422776500 -1.4340412300 -0.0000000000 + 8 H -1.5422776500 -1.4340412300 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 98.83857161 hartrees + There are 15 alpha and 13 beta electrons + + Q-Chem warning in module forms1/BasisType.C, line 1983: + + You are not using the predefined 5D/6D in this basis set. + + Requested basis set is 6-31+G(d) + There are 28 shells and 80 basis functions + Total memory of 4000 MB is distributed as follows: + MEM_STATIC is set to 100 MB + QALLOC/CCMAN JOB total memory use is 3900 MB + Warning: actual memory use might exceed 4000 MB + + Total QAlloc Memory Limit 4000 MB + Mega-Array Size 98 MB + MEM_STATIC part 100 MB + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.564971 + C ( 3) 1.344160 2.062983 + C ( 4) 2.062983 1.344160 1.564971 + H ( 5) 1.076043 2.446448 2.238980 3.136920 + H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 + H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 + H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 + H ( 7) + H ( 8) 3.084555 + + A cutoff of 1.0D-11 yielded 406 shell pairs + There are 3352 function pairs ( 3702 Cartesian) + Smallest overlap matrix eigenvalue = 2.41E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000022 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + An unrestricted Hartree-Fock SCF calculation will be + performed using Pulay DIIS extrapolation + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -155.0598004125 8.48E-02 + 2 -153.5721137867 5.48E-03 + 3 -153.6143411056 1.36E-03 + 4 -153.6178162489 1.64E-04 + 5 -153.6179380512 6.22E-05 + 6 -153.6179677997 1.34E-05 + 7 -153.6179791837 5.66E-06 + 8 -153.6179836307 1.77E-06 + 9 -153.6179843208 4.54E-07 + 10 -153.6179843840 8.78E-08 + 11 -153.6179843895 2.58E-08 + 12 -153.6179843900 4.43E-09 Convergence criterion met + --------------------------------------- + = 2.0160 + SCF time: CPU 0.58 s wall 0.82 s + SCF energy in the final basis set = -153.61798439 + Total energy in the final basis set = -153.61798439 +================================================================================ +| | +| A D C M A N | +| | + ------------------------------------------------------------------------------ +| | +| Components: | +| | +| - libvmm - 1.3-trunk | +| Authors: | +| Evgeny Epifanovsky, Ilya Kaliman | +| | +| - libtensor - 2.5-trunk | +| Authors: | +| Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, | +| Ilya Kaliman | +| | +| - libwfa - 1.1-beta | +| Authors: | +| Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit | +| | +| - libadc - 1.1-trunk | +| Authors: | +| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | +| Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel | +| | +| - adcman - 2.6-trunk | +| Authors: | +| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | +| Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, | +| Matthias Schneider, Jan Wenzel, Andreas Dreuw | +| | +| Authors of earlier versions of ADCMAN: | +| Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit | +| | +================================================================================ + + + Alpha MOs, Unrestricted + -- Occupied -- +-11.257 -11.257 -11.256 -11.255 -1.193 -0.951 -0.856 -0.721 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.709 -0.568 -0.565 -0.552 -0.467 -0.343 -0.241 + 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.082 0.084 0.086 0.101 0.128 0.137 0.139 0.157 + 4 B3u 4 B2u 5 Ag 3 B1g 2 B1u 1 Au 6 Ag 2 B2g + 0.165 0.168 0.172 0.173 0.219 0.243 0.247 0.249 + 5 B3u 2 B3g 5 B2u 7 Ag 4 B1g 2 Au 6 B3u 6 B2u + 0.288 0.318 0.346 0.385 0.405 0.423 0.494 0.516 + 5 B1g 7 B3u 8 Ag 6 B1g 7 B2u 8 B3u 8 B2u 7 B1g + 0.767 0.783 0.887 0.889 0.892 0.893 0.925 0.966 + 9 Ag 8 B1g 3 B1u 10 Ag 3 B2g 9 B3u 3 B3g 3 Au + 1.009 1.045 1.084 1.095 1.158 1.180 1.223 1.247 + 9 B2u 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u 11 B3u 12 Ag + 1.285 1.430 1.492 1.526 1.535 1.601 1.765 1.830 + 11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g + 1.878 1.900 2.033 2.194 2.313 2.321 2.380 2.562 + 12 B1g 13 Ag 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au + 2.611 2.711 2.753 2.816 2.886 2.967 3.079 3.300 + 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g + 3.393 + 15 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-11.246 -11.245 -11.245 -11.244 -1.144 -0.894 -0.807 -0.696 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.694 -0.558 -0.535 -0.455 -0.378 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + 0.047 0.083 0.086 0.088 0.095 0.103 0.139 0.141 + 1 B2g 4 B3u 4 B2u 5 Ag 1 B3g 3 B1g 2 B1u 6 Ag + 0.167 0.173 0.173 0.181 0.187 0.219 0.225 0.254 + 5 B3u 5 B2u 1 Au 7 Ag 2 B2g 4 B1g 2 B3g 6 B3u + 0.259 0.293 0.347 0.351 0.376 0.403 0.425 0.429 + 6 B2u 5 B1g 7 B3u 8 Ag 2 Au 6 B1g 7 B2u 8 B3u + 0.506 0.527 0.774 0.819 0.895 0.904 0.945 0.955 + 8 B2u 7 B1g 9 Ag 8 B1g 10 Ag 9 B3u 3 B1u 3 B2g + 0.995 1.027 1.032 1.063 1.103 1.103 1.172 1.190 + 3 B3g 9 B2u 3 Au 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u + 1.238 1.255 1.304 1.444 1.500 1.546 1.582 1.670 + 11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u + 1.825 1.884 1.894 1.913 2.050 2.230 2.342 2.360 + 4 B2g 4 B3g 12 B1g 13 Ag 14 Ag 13 B2u 13 B3u 5 B2g + 2.416 2.605 2.655 2.729 2.794 2.825 2.905 3.000 + 15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g + 3.096 3.308 3.402 + 15 B2u 14 B1g 15 B1g + +-------------------------------------------------------------------------------- + HF Summary +-------------------------------------------------------------------------------- + Energy: -153.6179843900 a.u. + Dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 101.932633, 85.063918, 21.016489] + Total [a.u.]: 208.013041 +-------------------------------------------------------------------------------- + +-------------------------------------------------------------------------------- + MP(2) Summary +-------------------------------------------------------------------------------- + MP energy contribution: -0.4937095246 a.u. + Total energy: -154.1116939147 a.u. + Dip. moment [a.u.]: [ 0.000000, -0.000000, 0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 101.884790, 84.935429, 20.723943] + Total [a.u.]: 207.544162 +-------------------------------------------------------------------------------- + +-------------------------------------------------------------------------------- + MP(3) Summary +-------------------------------------------------------------------------------- + MP energy contribution: -0.0250535655 a.u. + Total energy: -154.1367474802 a.u. +-------------------------------------------------------------------------------- + Starting Davidson for excited states of irrep Ag ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 2.887e-01 4.163e-01 0.1355 n n Guess. + 1 4 0 1.220e-01 1.830e-01 0.0168 n n + 2 6 0 4.043e-02 6.256e-02 -0.0033 n n + 3 8 0 1.500e-02 2.147e-02 -0.0062 n n + 4 10 0 4.410e-03 6.609e-03 -0.0065 n n + 5 4 0 1.676e-03 2.769e-03 -0.0065 n n Subspace collapsed. + 6 6 0 6.841e-04 1.070e-03 -0.0065 n n + 7 8 0 2.508e-04 3.794e-04 -0.0065 n n + 8 10 0 7.512e-05 1.171e-04 -0.0065 n n + 9 4 0 3.276e-05 5.366e-05 -0.0065 n n Subspace collapsed. + 10 6 0 1.755e-05 3.032e-05 -0.0065 n n + 11 8 0 6.908e-06 1.264e-05 -0.0065 n n + 12 10 0 2.489e-06 4.564e-06 -0.0065 n n + 13 4 1 1.083e-06 2.013e-06 -0.0065 y n Subspace collapsed. + 14 6 2 4.963e-07 9.226e-07 -0.0065 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0065 a.u. (converged) + State 1: excitation energy = 0.0639 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B1g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 2.956e-01 4.315e-01 0.0737 n n Guess. + 1 4 0 1.292e-01 2.120e-01 -0.0436 n n + 2 6 0 5.028e-02 8.923e-02 -0.0578 n n + 3 8 0 2.164e-02 4.140e-02 -0.0591 n n + 4 10 0 7.258e-03 1.390e-02 -0.0592 n n + 5 4 0 2.872e-03 5.553e-03 -0.0592 n n Subspace collapsed. + 6 6 0 1.622e-03 3.177e-03 -0.0592 n n + 7 8 0 1.521e-03 3.039e-03 -0.0592 n n + 8 10 0 6.410e-04 1.281e-03 -0.0592 n n + 9 4 0 3.082e-04 6.161e-04 -0.0592 n n Subspace collapsed. + 10 6 0 2.652e-04 5.303e-04 -0.0592 n n + 11 8 0 1.282e-04 2.563e-04 -0.0592 n n + 12 10 1 6.867e-05 1.373e-04 -0.0592 y n + 13 4 1 2.988e-05 5.977e-05 -0.0592 y n Subspace collapsed. + 14 6 1 1.678e-05 3.356e-05 -0.0592 y n + 15 8 1 1.054e-05 2.108e-05 -0.0592 y n + 16 10 1 8.338e-06 1.668e-05 -0.0592 y n + 17 4 1 8.408e-06 1.682e-05 -0.0592 y n Subspace collapsed. + 18 6 1 4.474e-06 8.949e-06 -0.0592 y n + 19 8 1 1.918e-06 3.836e-06 -0.0592 y n + 20 10 1 1.053e-06 2.105e-06 -0.0592 y n + 21 4 2 4.950e-07 9.900e-07 -0.0592 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0592 a.u. (converged) + State 1: excitation energy = 0.0967 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B2g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 2.312e-01 3.437e-01 0.2630 n n Guess. + 1 4 0 7.882e-02 1.301e-01 0.1895 n n + 2 6 0 2.836e-02 4.443e-02 0.1830 n n + 3 8 0 1.421e-02 2.018e-02 0.1812 n n + 4 10 0 6.471e-03 9.691e-03 0.1808 n n + 5 4 0 3.026e-03 4.365e-03 0.1807 n n Subspace collapsed. + 6 6 0 3.159e-03 5.176e-03 0.1807 n n + 7 8 0 3.354e-03 6.163e-03 0.1807 n n + 8 10 0 4.874e-02 9.745e-02 0.1807 n n + 9 4 0 3.263e-02 6.524e-02 0.1807 n n Subspace collapsed. + 10 6 0 3.317e-02 6.633e-02 0.1807 n n + 11 8 0 2.245e-02 4.490e-02 0.1807 n n + 12 10 0 1.463e-02 2.925e-02 0.1807 n n + 13 4 0 9.752e-03 1.950e-02 0.1807 n n Subspace collapsed. + 14 6 0 7.529e-03 1.505e-02 0.1807 n n + 15 8 0 3.069e-03 6.136e-03 0.1807 n n + 16 10 0 3.251e-03 6.500e-03 0.1807 n n + 17 4 0 1.501e-03 3.001e-03 0.1807 n n Subspace collapsed. + 18 6 0 1.733e-03 3.465e-03 0.1807 n n + 19 8 0 9.773e-04 1.954e-03 0.1807 n n + 20 10 0 6.423e-04 1.284e-03 0.1807 n n + 21 4 0 4.076e-04 8.151e-04 0.1807 n n Subspace collapsed. + 22 6 0 3.433e-04 6.865e-04 0.1807 n n + 23 8 0 1.541e-04 3.081e-04 0.1807 n n + 24 10 0 1.875e-04 3.750e-04 0.1807 n n + 25 4 0 8.694e-05 1.739e-04 0.1807 n n Subspace collapsed. + 26 6 0 1.021e-04 2.041e-04 0.1807 n n + 27 8 0 5.033e-05 1.006e-04 0.1807 n n + 28 10 0 4.720e-05 9.438e-05 0.1807 n n + 29 4 1 2.678e-05 5.356e-05 0.1807 y n Subspace collapsed. + 30 6 1 2.782e-05 5.564e-05 0.1807 y n + 31 8 1 1.419e-05 2.838e-05 0.1807 y n + 32 10 1 1.628e-05 3.255e-05 0.1807 y n + 33 4 1 8.289e-06 1.658e-05 0.1807 y n Subspace collapsed. + 34 6 1 8.727e-06 1.745e-05 0.1807 y n + 35 8 1 4.362e-06 8.723e-06 0.1807 y n + 36 10 1 4.825e-06 9.649e-06 0.1807 y n + 37 4 1 2.711e-06 5.422e-06 0.1807 y n Subspace collapsed. + 38 6 1 3.209e-06 6.417e-06 0.1807 y n + 39 8 1 1.866e-06 3.732e-06 0.1807 y n + 40 10 1 2.014e-06 4.027e-06 0.1807 y n + 41 4 1 1.133e-06 2.267e-06 0.1807 y n Subspace collapsed. + 42 6 1 1.102e-06 2.204e-06 0.1807 y n + 43 8 1 5.659e-07 1.132e-06 0.1807 y n + 44 10 1 6.864e-07 1.373e-06 0.1807 y n + 45 4 2 3.810e-07 7.620e-07 0.1807 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1807 a.u. (converged) + State 1: excitation energy = 0.1917 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B3g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 2.235e-01 3.182e-01 0.2222 n n Guess. + 1 4 0 1.287e-01 2.444e-01 0.1507 n n + 2 6 0 5.291e-02 1.019e-01 0.1457 n n + 3 8 0 3.994e-02 7.854e-02 0.1448 n n + 4 10 0 2.965e-02 5.894e-02 0.1446 n n + 5 4 0 1.113e-02 2.209e-02 0.1446 n n Subspace collapsed. + 6 6 0 8.615e-03 1.714e-02 0.1446 n n + 7 8 0 6.107e-03 1.219e-02 0.1446 n n + 8 10 0 3.063e-03 6.118e-03 0.1446 n n + 9 4 0 1.353e-03 2.697e-03 0.1446 n n Subspace collapsed. + 10 6 0 9.207e-04 1.835e-03 0.1446 n n + 11 8 0 4.961e-04 9.899e-04 0.1446 n n + 12 10 0 4.275e-04 8.537e-04 0.1446 n n + 13 4 0 1.491e-04 2.976e-04 0.1446 n n Subspace collapsed. + 14 6 0 1.384e-04 2.766e-04 0.1446 n n + 15 8 0 7.048e-05 1.409e-04 0.1446 n n + 16 10 0 5.732e-05 1.146e-04 0.1446 n n + 17 4 0 2.734e-05 5.463e-05 0.1446 n n Subspace collapsed. + 18 6 0 2.189e-05 4.374e-05 0.1446 n n + 19 8 1 9.715e-06 1.941e-05 0.1446 y n + 20 10 1 9.455e-06 1.890e-05 0.1446 y n + 21 4 1 3.313e-06 6.623e-06 0.1446 y n Subspace collapsed. + 22 6 1 3.208e-06 6.413e-06 0.1446 y n + 23 8 1 1.563e-06 3.125e-06 0.1446 y n + 24 10 1 1.311e-06 2.621e-06 0.1446 y n + 25 4 1 7.204e-07 1.440e-06 0.1446 y n Subspace collapsed. + 26 6 1 5.722e-07 1.144e-06 0.1446 y n + 27 8 2 2.474e-07 4.946e-07 0.1446 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1446 a.u. (converged) + State 1: excitation energy = 0.1538 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep Au ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 2.217e-01 3.149e-01 0.2318 n n Guess. + 1 4 0 2.030e-01 3.924e-01 0.1558 n n + 2 6 0 9.298e-02 1.812e-01 0.1479 n n + 3 8 0 5.195e-02 1.006e-01 0.1456 n n + 4 10 0 2.795e-02 5.456e-02 0.1449 n n + 5 4 0 1.288e-02 2.506e-02 0.1448 n n Subspace collapsed. + 6 6 0 1.148e-02 2.211e-02 0.1447 n n + 7 8 0 9.449e-03 1.773e-02 0.1446 n n + 8 10 0 1.024e-02 1.938e-02 0.1445 n n + 9 4 0 7.094e-03 1.357e-02 0.1445 n n Subspace collapsed. + 10 6 0 5.604e-03 1.069e-02 0.1444 n n + 11 8 0 3.823e-03 7.296e-03 0.1444 n n + 12 10 0 4.169e-03 7.920e-03 0.1444 n n + 13 4 0 2.772e-03 5.319e-03 0.1444 n n Subspace collapsed. + 14 6 0 4.750e-03 9.251e-03 0.1444 n n + 15 8 0 5.340e-03 1.053e-02 0.1444 n n + 16 10 0 7.225e-03 1.435e-02 0.1444 n n + 17 4 0 5.349e-03 1.062e-02 0.1444 n n Subspace collapsed. + 18 6 0 4.336e-03 8.614e-03 0.1444 n n + 19 8 0 3.142e-03 6.249e-03 0.1444 n n + 20 10 0 3.520e-03 7.008e-03 0.1444 n n + 21 4 0 2.857e-03 5.691e-03 0.1444 n n Subspace collapsed. + 22 6 0 4.048e-03 8.071e-03 0.1444 n n + 23 8 0 4.510e-03 9.006e-03 0.1444 n n + 24 10 0 5.089e-03 1.017e-02 0.1444 n n + 25 4 0 3.816e-03 7.625e-03 0.1444 n n Subspace collapsed. + 26 6 0 3.353e-03 6.699e-03 0.1444 n n + 27 8 0 2.185e-03 4.367e-03 0.1444 n n + 28 10 0 2.248e-03 4.492e-03 0.1444 n n + 29 4 0 1.999e-03 3.996e-03 0.1444 n n Subspace collapsed. + 30 6 0 2.865e-03 5.729e-03 0.1444 n n + 31 8 0 2.748e-03 5.494e-03 0.1444 n n + 32 10 0 3.514e-03 7.026e-03 0.1444 n n + 33 4 0 2.196e-03 4.392e-03 0.1444 n n Subspace collapsed. + 34 6 0 2.062e-03 4.124e-03 0.1444 n n + 35 8 0 1.301e-03 2.602e-03 0.1444 n n + 36 10 0 1.152e-03 2.304e-03 0.1444 n n + 37 4 0 1.198e-03 2.397e-03 0.1444 n n Subspace collapsed. + 38 6 0 1.708e-03 3.416e-03 0.1444 n n + 39 8 0 1.649e-03 3.298e-03 0.1444 n n + 40 10 0 2.325e-03 4.649e-03 0.1444 n n + 41 4 0 1.257e-03 2.513e-03 0.1444 n n Subspace collapsed. + 42 6 0 1.190e-03 2.380e-03 0.1444 n n + 43 8 0 6.911e-04 1.382e-03 0.1444 n n + 44 10 0 6.584e-04 1.317e-03 0.1444 n n + 45 4 0 6.377e-04 1.275e-03 0.1444 n n Subspace collapsed. + 46 6 0 9.416e-04 1.883e-03 0.1444 n n + 47 8 0 9.102e-04 1.820e-03 0.1444 n n + 48 10 0 1.464e-03 2.928e-03 0.1444 n n + 49 4 0 6.572e-04 1.314e-03 0.1444 n n Subspace collapsed. + 50 6 0 5.920e-04 1.184e-03 0.1444 n n + 51 8 0 4.253e-04 8.506e-04 0.1444 n n + 52 10 0 3.148e-04 6.297e-04 0.1444 n n + 53 4 0 3.266e-04 6.532e-04 0.1444 n n Subspace collapsed. + 54 6 0 4.796e-04 9.593e-04 0.1444 n n + 55 8 0 4.739e-04 9.479e-04 0.1444 n n + 56 10 0 7.968e-04 1.594e-03 0.1444 n n + 57 4 1 3.466e-04 6.933e-04 0.1444 y n Subspace collapsed. + 58 6 1 3.014e-04 6.028e-04 0.1444 y n + 59 8 1 2.138e-04 4.276e-04 0.1444 y n +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1444 a.u. (converged) + State 1: excitation energy = 0.1526 a.u. (not converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B1u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 2.179e-01 3.103e-01 0.2325 n n Guess. + 1 4 0 8.924e-02 1.552e-01 0.1605 n n + 2 6 0 3.104e-02 5.522e-02 0.1549 n n + 3 8 0 1.793e-02 3.282e-02 0.1539 n n + 4 10 0 3.406e-02 6.790e-02 0.1537 n n + 5 4 0 1.914e-02 3.818e-02 0.1537 n n Subspace collapsed. + 6 6 0 7.857e-02 1.571e-01 0.1537 n n + 7 8 0 3.348e-02 6.689e-02 0.1537 n n + 8 10 0 1.389e-02 2.773e-02 0.1537 n n + 9 4 0 7.704e-03 1.537e-02 0.1537 n n Subspace collapsed. + 10 6 0 6.436e-03 1.284e-02 0.1537 n n + 11 8 0 3.187e-03 6.364e-03 0.1537 n n + 12 10 0 1.647e-03 3.288e-03 0.1537 n n + 13 4 0 8.910e-04 1.779e-03 0.1537 n n Subspace collapsed. + 14 6 0 6.751e-04 1.348e-03 0.1537 n n + 15 8 0 3.008e-04 6.007e-04 0.1537 n n + 16 10 0 2.415e-04 4.823e-04 0.1537 n n + 17 4 0 1.142e-04 2.281e-04 0.1537 n n Subspace collapsed. + 18 6 0 1.082e-04 2.162e-04 0.1537 n n + 19 8 0 4.992e-05 9.974e-05 0.1537 n n + 20 10 0 3.805e-05 7.602e-05 0.1537 n n + 21 4 0 1.931e-05 3.858e-05 0.1537 n n Subspace collapsed. + 22 6 0 1.697e-05 3.390e-05 0.1537 n n + 23 8 1 7.248e-06 1.448e-05 0.1537 y n + 24 10 1 6.733e-06 1.346e-05 0.1537 y n + 25 4 1 3.123e-06 6.241e-06 0.1537 y n Subspace collapsed. + 26 6 1 3.039e-06 6.074e-06 0.1537 y n + 27 8 1 1.292e-06 2.582e-06 0.1537 y n + 28 10 1 1.097e-06 2.192e-06 0.1537 y n + 29 4 1 5.752e-07 1.150e-06 0.1537 y n Subspace collapsed. + 30 6 1 5.259e-07 1.051e-06 0.1537 y n + 31 8 2 2.342e-07 4.681e-07 0.1537 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1537 a.u. (converged) + State 1: excitation energy = 0.1631 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B2u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 2.301e-01 3.344e-01 0.2494 n n Guess. + 1 4 0 1.248e-01 2.363e-01 0.1836 n n + 2 6 0 8.498e-02 1.671e-01 0.1786 n n + 3 8 0 7.198e-02 1.430e-01 0.1776 n n + 4 10 0 3.317e-02 5.027e-02 0.1760 n n + 5 4 0 1.997e-02 3.866e-02 0.1726 n n Subspace collapsed. + 6 6 0 1.092e-02 2.091e-02 0.1706 n n + 7 8 0 6.081e-03 1.150e-02 0.1701 n n + 8 10 0 5.401e-03 1.003e-02 0.1698 n n + 9 4 0 2.493e-03 4.355e-03 0.1698 n n Subspace collapsed. + 10 6 0 2.242e-03 3.789e-03 0.1697 n n + 11 8 0 1.491e-03 2.542e-03 0.1697 n n + 12 10 0 1.420e-03 2.241e-03 0.1697 n n + 13 4 0 9.257e-04 1.468e-03 0.1697 n n Subspace collapsed. + 14 6 0 1.284e-03 1.879e-03 0.1697 n n + 15 8 0 8.238e-04 1.227e-03 0.1697 n n + 16 10 0 9.860e-04 1.596e-03 0.1697 n n + 17 4 0 5.557e-04 9.058e-04 0.1697 n n Subspace collapsed. + 18 6 0 6.239e-04 1.038e-03 0.1697 n n + 19 8 0 3.937e-04 6.814e-04 0.1697 n n + 20 10 0 5.642e-04 1.038e-03 0.1697 n n + 21 4 0 2.017e-04 3.695e-04 0.1697 n n Subspace collapsed. + 22 6 0 2.625e-04 4.873e-04 0.1697 n n + 23 8 0 2.342e-04 4.443e-04 0.1697 n n + 24 10 0 2.651e-04 5.122e-04 0.1697 n n + 25 4 0 1.524e-04 2.949e-04 0.1697 n n Subspace collapsed. + 26 6 0 1.766e-04 3.432e-04 0.1697 n n + 27 8 0 1.407e-04 2.759e-04 0.1697 n n + 28 10 0 2.180e-04 4.316e-04 0.1697 n n + 29 4 0 7.637e-05 1.512e-04 0.1697 n n Subspace collapsed. + 30 6 0 8.258e-05 1.637e-04 0.1697 n n + 31 8 0 5.553e-05 1.103e-04 0.1697 n n + 32 10 0 5.905e-05 1.175e-04 0.1697 n n + 33 4 0 3.741e-05 7.444e-05 0.1697 n n Subspace collapsed. + 34 6 0 6.104e-05 1.216e-04 0.1697 n n + 35 8 0 4.952e-05 9.880e-05 0.1697 n n + 36 10 0 7.342e-05 1.466e-04 0.1697 n n + 37 4 0 2.623e-05 5.238e-05 0.1697 n n Subspace collapsed. + 38 6 0 2.691e-05 5.376e-05 0.1697 n n + 39 8 0 1.418e-05 2.833e-05 0.1697 n n + 40 10 0 1.618e-05 3.234e-05 0.1697 n n + 41 4 1 9.499e-06 1.899e-05 0.1697 y n Subspace collapsed. + 42 6 0 1.862e-05 3.722e-05 0.1697 n n + 43 8 1 1.474e-05 2.947e-05 0.1697 y n + 44 10 1 1.933e-05 3.865e-05 0.1697 y n + 45 4 1 8.017e-06 1.603e-05 0.1697 y n Subspace collapsed. + 46 6 1 8.121e-06 1.624e-05 0.1697 y n + 47 8 1 3.939e-06 7.876e-06 0.1697 y n + 48 10 1 5.261e-06 1.052e-05 0.1697 y n + 49 4 1 2.433e-06 4.866e-06 0.1697 y n Subspace collapsed. + 50 6 1 5.407e-06 1.081e-05 0.1697 y n + 51 8 1 4.443e-06 8.885e-06 0.1697 y n + 52 10 1 4.625e-06 9.250e-06 0.1697 y n + 53 4 1 2.599e-06 5.199e-06 0.1697 y n Subspace collapsed. + 54 6 1 2.392e-06 4.783e-06 0.1697 y n + 55 8 1 1.034e-06 2.067e-06 0.1697 y n + 56 10 1 1.712e-06 3.424e-06 0.1697 y n + 57 4 1 7.578e-07 1.516e-06 0.1697 y n Subspace collapsed. + 58 6 1 1.233e-06 2.465e-06 0.1697 y n + 59 8 1 1.367e-06 2.734e-06 0.1697 y n +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1697 a.u. (converged) + State 1: excitation energy = 0.1774 a.u. (not converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B3u ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 2.296e-01 3.405e-01 0.3080 n n Guess. + 1 4 0 1.507e-01 2.271e-01 0.2589 n n + 2 6 0 7.579e-02 1.347e-01 0.2060 n n + 3 8 0 1.055e-01 1.658e-01 0.1435 n n + 4 10 0 6.142e-02 8.765e-02 0.1125 n n + 5 4 0 3.296e-02 4.768e-02 0.1048 n n Subspace collapsed. + 6 6 0 2.886e-02 5.291e-02 0.1013 n n + 7 8 0 1.219e-02 2.289e-02 0.1009 n n + 8 10 0 8.293e-03 1.618e-02 0.1008 n n + 9 4 0 4.119e-03 8.119e-03 0.1008 n n Subspace collapsed. + 10 6 0 2.906e-03 5.769e-03 0.1008 n n + 11 8 0 1.329e-03 2.648e-03 0.1008 n n + 12 10 0 1.332e-03 2.662e-03 0.1008 n n + 13 4 0 5.831e-04 1.165e-03 0.1008 n n Subspace collapsed. + 14 6 0 6.937e-04 1.387e-03 0.1008 n n + 15 8 0 4.089e-04 8.177e-04 0.1008 n n + 16 10 0 4.336e-04 8.671e-04 0.1008 n n + 17 4 0 2.376e-04 4.752e-04 0.1008 n n Subspace collapsed. + 18 6 0 3.133e-04 6.266e-04 0.1008 n n + 19 8 1 2.497e-04 4.994e-04 0.1008 y n + 20 10 1 3.342e-04 6.685e-04 0.1008 y n + 21 4 1 1.545e-04 3.090e-04 0.1008 y n Subspace collapsed. + 22 6 1 1.437e-04 2.874e-04 0.1008 y n + 23 8 1 8.559e-05 1.712e-04 0.1008 y n + 24 10 1 1.110e-04 2.220e-04 0.1008 y n + 25 4 1 5.837e-05 1.167e-04 0.1008 y n Subspace collapsed. + 26 6 1 7.659e-05 1.532e-04 0.1008 y n + 27 8 1 5.907e-05 1.181e-04 0.1008 y n + 28 10 1 8.749e-05 1.750e-04 0.1008 y n + 29 4 1 3.846e-05 7.691e-05 0.1008 y n Subspace collapsed. + 30 6 1 3.508e-05 7.015e-05 0.1008 y n + 31 8 1 1.924e-05 3.849e-05 0.1008 y n + 32 10 1 3.007e-05 6.013e-05 0.1008 y n + 33 4 1 1.382e-05 2.765e-05 0.1008 y n Subspace collapsed. + 34 6 1 1.935e-05 3.870e-05 0.1008 y n + 35 8 1 1.452e-05 2.904e-05 0.1008 y n + 36 10 1 2.162e-05 4.323e-05 0.1008 y n + 37 4 1 9.066e-06 1.813e-05 0.1008 y n Subspace collapsed. + 38 6 1 8.816e-06 1.763e-05 0.1008 y n + 39 8 1 4.420e-06 8.841e-06 0.1008 y n + 40 9 1 7.832e-06 1.566e-05 0.1008 y n + 41 10 1 5.537e-06 1.107e-05 0.1008 y n + 42 3 1 1.738e-06 3.477e-06 0.1008 y n Subspace collapsed. + 43 4 1 1.109e-06 2.217e-06 0.1008 y n + 44 5 1 6.777e-07 1.355e-06 0.1008 y n + 45 6 2 4.308e-07 8.616e-07 0.1008 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1008 a.u. (converged) + State 1: excitation energy = 0.1973 a.u. (converged) + ------------------------------------------------------------ + + +-------------------------------------------------------------------------------- + Excited State Summary +-------------------------------------------------------------------------------- + Performing a spin-flip ADC calculation +-------------------------------------------------------------------------------- + + Excited state 1 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Ag R^2 = 4.90987e-11 + + Total energy: -154.1959874239 a.u. + Excitation energy: -1.612001 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9392, V2^2 = 0.0608 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 1 (B2g) B 0.8796 + 1 (B3g) A 2 (B2g) B 0.3239 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 2 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1g R^2 = 3.66076e-07 + + Total energy: -154.1432558311 a.u. + Excitation energy: -0.177101 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9237, V2^2 = 0.0763 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B2g) B 0.6280 + 1 (B3g) A 1 (B3g) B 0.5633 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 3 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1g R^2 = 9.22573e-07 + + Total energy: -154.0728219510 a.u. + Excitation energy: 1.739502 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9263, V2^2 = 0.0737 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B2g) B 0.6425 + 1 (B3g) A 1 (B3g) B -0.6074 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 4 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) Ag R^2 = 9.89987e-07 + + Total energy: -154.0400852872 a.u. + Excitation energy: 2.630312 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.8664, V2^2 = 0.1336 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B3g) B -0.7651 + 1 (B2g) A 2 (B3g) B -0.4787 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 5 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B2u R^2 = 1.90134e-13 + + Total energy: -154.0359434580 a.u. + Excitation energy: 2.743017 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.3565, V2^2 = 0.6435 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 2 (Au ) B 0.3784 + 1 (B1u) A 1 (B2g) B -0.3622 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 6 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1u R^2 = 4.05126e-07 + + Total energy: -153.9923889188 a.u. + Excitation energy: 3.928196 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.8628, V2^2 = 0.1372 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 4 (B3u) B 0.8197 + 1 (B3g) A 7 (B3u) B 0.2680 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 7 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B2g R^2 = 1.06346e-08 + + Total energy: -153.9921941496 a.u. + Excitation energy: 3.933496 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9176, V2^2 = 0.0824 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 5 (Ag ) B 0.9219 + 1 (B3g) A 7 (Ag ) B 0.1943 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 8 (Au) [not converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1u R^2 = 4.27559e-04 + + Total energy: -153.9840981293 a.u. + Excitation energy: 4.153800 eV + + + + V1^2 = 0.1182, V2^2 = 0.8818 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B3g) A 4 (B3u) A 1 (B2g) B 0.3732 + 3 (B2u) A 1 (B2g) B -0.2734 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 9 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) Au R^2 = 1.52143e-08 + + Total energy: -153.9830938845 a.u. + Excitation energy: 4.181127 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9239, V2^2 = 0.0761 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 4 (B2u) B 0.9289 + 1 (B3g) A 6 (B2u) B 0.1760 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 10 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B2g R^2 = 4.94643e-07 + + Total energy: -153.9829882039 a.u. + Excitation energy: 4.184003 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0129, V2^2 = 0.9871 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B3g) A 5 (Ag ) A 1 (B2g) B -0.4192 + 1 (B2g) A 1 (B3g) A 5 (Ag ) A 2 (B2g) B -0.1909 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 11 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Au R^2 = 4.68136e-07 + + Total energy: -153.9736121076 a.u. + Excitation energy: 4.439139 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0109, V2^2 = 0.9891 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B3g) A 4 (B2u) A 1 (B2g) B 0.4276 + 1 (B2g) A 1 (B3g) A 4 (B2u) A 2 (B2g) B 0.1941 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 12 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B3u R^2 = 8.24126e-09 + + Total energy: -153.9670610796 a.u. + Excitation energy: 4.617402 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.3522, V2^2 = 0.6478 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 2 (Au ) B -0.3569 + 1 (B1u) A 1 (B3g) B 0.3272 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 13 (B2u) [not converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B3u R^2 = 2.73410e-06 + + Total energy: -153.9593427189 a.u. + Excitation energy: 4.827429 eV + + + + V1^2 = 0.8585, V2^2 = 0.1415 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 2 (B1u) B 0.9207 + 1 (B2g) A 1 (B3g) A 2 (B1u) A 1 (B2g) B 0.1054 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 14 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B3g R^2 = 5.90640e-09 + + Total energy: -153.9560928293 a.u. + Excitation energy: 4.915863 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9214, V2^2 = 0.0786 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 3 (B1g) B 0.9055 + 1 (B3g) A 5 (B1g) B -0.2066 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 15 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B3g R^2 = 7.61960e-07 + + Total energy: -153.9450201522 a.u. + Excitation energy: 5.217166 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.0100, V2^2 = 0.9900 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B3g) A 3 (B1g) A 1 (B2g) B -0.4167 + 1 (B2g) A 1 (B3g) A 3 (B1g) A 2 (B2g) B -0.1904 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 16 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B2u R^2 = 8.61643e-07 + + Total energy: -153.9394147067 a.u. + Excitation energy: 5.369698 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.5918, V2^2 = 0.4082 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 1 (Au ) B -0.4582 + 1 (B3g) A 2 (Au ) B -0.4293 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + +-------------------------------------------------------------------------------- + Time of ADC calculation: CPU 648.86 s wall 652.20 s +================================================================================ + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-11.257 -11.257 -11.256 -11.255 -1.193 -0.951 -0.856 -0.721 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.709 -0.568 -0.565 -0.552 -0.467 -0.343 -0.241 + 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.082 0.084 0.086 0.101 0.128 0.137 0.139 0.157 + 4 B3u 4 B2u 5 Ag 3 B1g 2 B1u 1 Au 6 Ag 2 B2g + 0.165 0.168 0.172 0.173 0.219 0.243 0.247 0.249 + 5 B3u 2 B3g 5 B2u 7 Ag 4 B1g 2 Au 6 B3u 6 B2u + 0.288 0.318 0.346 0.385 0.405 0.423 0.494 0.516 + 5 B1g 7 B3u 8 Ag 6 B1g 7 B2u 8 B3u 8 B2u 7 B1g + 0.767 0.783 0.887 0.889 0.892 0.893 0.925 0.966 + 9 Ag 8 B1g 3 B1u 10 Ag 3 B2g 9 B3u 3 B3g 3 Au + 1.009 1.045 1.084 1.095 1.158 1.180 1.223 1.247 + 9 B2u 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u 11 B3u 12 Ag + 1.285 1.430 1.492 1.526 1.535 1.601 1.765 1.830 + 11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g + 1.878 1.900 2.033 2.194 2.313 2.321 2.380 2.562 + 12 B1g 13 Ag 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au + 2.611 2.711 2.753 2.816 2.886 2.967 3.079 3.300 + 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g + 3.393 + 15 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-11.246 -11.245 -11.245 -11.244 -1.144 -0.894 -0.807 -0.696 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.694 -0.558 -0.535 -0.455 -0.378 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + 0.047 0.083 0.086 0.088 0.095 0.103 0.139 0.141 + 1 B2g 4 B3u 4 B2u 5 Ag 1 B3g 3 B1g 2 B1u 6 Ag + 0.167 0.173 0.173 0.181 0.187 0.219 0.225 0.254 + 5 B3u 5 B2u 1 Au 7 Ag 2 B2g 4 B1g 2 B3g 6 B3u + 0.259 0.293 0.347 0.351 0.376 0.403 0.425 0.429 + 6 B2u 5 B1g 7 B3u 8 Ag 2 Au 6 B1g 7 B2u 8 B3u + 0.506 0.527 0.774 0.819 0.895 0.904 0.945 0.955 + 8 B2u 7 B1g 9 Ag 8 B1g 10 Ag 9 B3u 3 B1u 3 B2g + 0.995 1.027 1.032 1.063 1.103 1.103 1.172 1.190 + 3 B3g 9 B2u 3 Au 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u + 1.238 1.255 1.304 1.444 1.500 1.546 1.582 1.670 + 11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u + 1.825 1.884 1.894 1.913 2.050 2.230 2.342 2.360 + 4 B2g 4 B3g 12 B1g 13 Ag 14 Ag 13 B2u 13 B3u 5 B2g + 2.416 2.605 2.655 2.729 2.794 2.825 2.905 3.000 + 15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g + 3.096 3.308 3.402 + 15 B2u 14 B1g 15 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.243205 0.550599 + 2 C -0.243205 0.550599 + 3 C -0.243205 0.550599 + 4 C -0.243205 0.550599 + 5 H 0.243205 -0.050599 + 6 H 0.243205 -0.050599 + 7 H 0.243205 -0.050599 + 8 H 0.243205 -0.050599 + -------------------------------------------------------- + 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 -20.8207 XY 0.0000 YY -22.8336 + XZ -0.0000 YZ 0.0000 ZZ -28.2679 + 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 -134.3734 XXXY 0.0000 XXYY -32.7026 + XYYY 0.0000 YYYY -117.5540 XXXZ -0.0000 + XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 + XXZZ -33.7125 XYZZ -0.0000 YYZZ -31.4025 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -38.9819 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\HF\6-31+G*\44(3)\emonino\MonJan2516:57:542021MonJan2516:57:542021\0\\#,HF,6-31+G*,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\HF=-153.617984\\@ + + Total job time: 654.55s(wall), 650.46s(cpu) + Mon Jan 25 16:57:54 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-ADC/sf-adc3/q_chem b/SF-ADC/sf-adc3/q_chem new file mode 100755 index 0000000..50632d0 --- /dev/null +++ b/SF-ADC/sf-adc3/q_chem @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name=cbutadiene +#SBATCH --nodes=1 +#SBATCH -n 16 +#SBATCH -p q-chem + +#g09 cbutadiene_opt.com + +qchem 6-31+G_d/CBD_sf_adc3_6_31G_d.inp 6-31+G_d/CBD_sf_adc3_6_31G_d.log + + diff --git a/SF-ADC/sf-adc3/slurm-1151682.out b/SF-ADC/sf-adc3/slurm-1151682.out new file mode 100644 index 0000000..9f02358 --- /dev/null +++ b/SF-ADC/sf-adc3/slurm-1151682.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_Denis/SF-ADC/sf-adc3 +input file: 6-31+G_d/CBD_sf_adc3_6_31G_d.inp +output file: 6-31+G_d/CBD_sf_adc3_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: qchem47449 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem47449 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem47449 +workdir0: /mnt/beegfs/tmpdir/qchem47449 +partmpdirs = +# +# parallel setting +# + invalid QCMPI (seq) option +QCRSH: ssh +QCMPI: seq +QCMPIRUN: +QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem47449/hostfile + +# +# env setting +# +exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem47449.0 -- /mnt/beegfs/tmpdir/qchem47449.-1 +rm -rf /mnt/beegfs/tmpdir/qchem47449