diff --git a/EOM-SF-CC_2_3/AVDZ/CBD_eom_sf_cc2_3_avdz.inp b/EOM-SF-CC_2_3/AVDZ/CBD_eom_sf_cc2_3_avdz.inp new file mode 100644 index 0000000..0dd94c7 --- /dev/null +++ b/EOM-SF-CC_2_3/AVDZ/CBD_eom_sf_cc2_3_avdz.inp @@ -0,0 +1,25 @@ +$comment +EOM-SF-CC(2,3) +$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 + +$rem +JOBTYPE = sp +METHOD = eom-cc(2,3) +BASIS = aug-cc-pVDZ +SCF_CONVERGENCE = 9 +SF_STATES = [2,2,0,0,0,0,0,0] +UNRESTRICTED = TRUE +RPA = FALSE +$end diff --git a/EOM-SF-CC_2_3/AVDZ/CBD_eom_sf_cc2_3_avdz.inp_44949.0 b/EOM-SF-CC_2_3/AVDZ/CBD_eom_sf_cc2_3_avdz.inp_44949.0 new file mode 100644 index 0000000..0dd94c7 --- /dev/null +++ b/EOM-SF-CC_2_3/AVDZ/CBD_eom_sf_cc2_3_avdz.inp_44949.0 @@ -0,0 +1,25 @@ +$comment +EOM-SF-CC(2,3) +$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 + +$rem +JOBTYPE = sp +METHOD = eom-cc(2,3) +BASIS = aug-cc-pVDZ +SCF_CONVERGENCE = 9 +SF_STATES = [2,2,0,0,0,0,0,0] +UNRESTRICTED = TRUE +RPA = FALSE +$end diff --git a/EOM-SF-CC_2_3/AVDZ/CBD_eom_sf_cc2_3_avdz.log b/EOM-SF-CC_2_3/AVDZ/CBD_eom_sf_cc2_3_avdz.log new file mode 100644 index 0000000..117c15f --- /dev/null +++ b/EOM-SF-CC_2_3/AVDZ/CBD_eom_sf_cc2_3_avdz.log @@ -0,0 +1,940 @@ + +Running Job 1 of 1 AVDZ/CBD_eom_sf_cc2_3_avdz.inp +qchem AVDZ/CBD_eom_sf_cc2_3_avdz.inp_44949.0 /mnt/beegfs/tmpdir/qchem44949/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_eom_sf_cc2_3_avdz.inp_44949.0 /mnt/beegfs/tmpdir/qchem44949/ + 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 Thu Feb 4 07:35:04 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem44949// + Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 +Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: + MEM_TOTAL 5000 +NAlpha2: 30 +NElect 28 +Mult 3 +Core orbitals will be frozen + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$comment +EOM-SF-CC(2,3) +$end + +$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 = eom-cc(2,3) +BASIS = aug-cc-pVDZ +SCF_CONVERGENCE = 9 +SF_STATES = [2,2,0,0,0,0,0,0] +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 + Requested basis set is aug-cc-pVDZ + There are 56 shells and 128 basis functions + Total memory of 5000 MB is distributed as follows: + MEM_STATIC is set to 192 MB + QALLOC/CCMAN JOB total memory use is 4808 MB + Warning: actual memory use might exceed 5000 MB + + Total QAlloc Memory Limit 5000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.564971 + C ( 3) 1.344160 2.062983 + C ( 4) 2.062983 1.344160 1.564971 + H ( 5) 1.076043 2.446448 2.238980 3.136920 + H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 + H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 + H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 + H ( 7) + H ( 8) 3.084555 + + A cutoff of 1.0D-14 yielded 1596 shell pairs + There are 8396 function pairs ( 9496 Cartesian) + Smallest overlap matrix eigenvalue = 1.04E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000022 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -155.1272444610 2.75e-02 + 2 -153.5858978649 1.86e-03 + 3 -153.6286839895 4.87e-04 + 4 -153.6322968740 1.29e-04 + 5 -153.6324879919 4.28e-05 + 6 -153.6325264875 1.94e-05 + 7 -153.6325378061 6.36e-06 + 8 -153.6325391742 1.13e-06 + 9 -153.6325392120 2.55e-07 + 10 -153.6325392146 6.10e-08 + 11 -153.6325392181 1.46e-08 + 12 -153.6325392170 2.62e-09 + 13 -153.6325392180 4.72e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 5.94s wall 6.00s + = 2.017753801 + SCF energy in the final basis set = -153.6325392180 + Total energy in the final basis set = -153.6325392180 + +****************************************************** +* C C M A N * +* * +* Anna I. Krylov * +* C. David Sherrill * +* Steven R. Gwaltney * +* Edward F. C. Byrd * +* June 2000 * +* * +* AND * +* * +* Sergey V. Levchenko * +* Lyudmila V. Slipchenko * +* Tao Wang * +* Ana-Maria C. Cristian * +* * +* November 2003 * +* * +* AND * +* * +* Piotr A. Pieniazek * +* C. Melania Oana * +* E. Epifanovsky * +* * +* October 2007 * +* * +* * +****************************************************** + + + +Testing symmetry... Orbitals in the original order: + + Alpha MOs, Unrestricted + -- Occupied -- +-11.261 -11.260 -11.259 -11.259 -1.192 -0.951 -0.855 -0.720 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.708 -0.566 -0.564 -0.552 -0.465 -0.343 -0.240 + 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.037 0.043 0.043 0.058 0.116 0.123 0.131 0.132 + 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au + 0.132 0.140 0.142 0.148 0.159 0.167 0.168 0.177 + 5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag + 0.192 0.213 0.245 0.265 0.285 0.319 0.332 0.356 + 5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u + 0.361 0.383 0.411 0.421 0.428 0.431 0.448 0.454 + 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 3 B2g 3 B3g + 0.468 0.471 0.514 0.517 0.527 0.573 0.577 0.603 + 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 11 B3u 10 B2u 11 B2u + 0.603 0.619 0.623 0.636 0.637 0.689 0.691 0.691 + 9 B1g 4 B2g 4 B3g 12 B3u 13 Ag 5 B1u 10 B1g 12 B2u + 0.704 0.726 0.762 0.769 0.820 0.829 0.835 0.843 + 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g + 0.862 0.888 0.968 0.999 1.045 1.049 1.051 1.113 + 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 6 B2g 15 B2u + 1.141 1.153 1.182 1.285 1.296 1.351 1.372 1.419 + 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u + 1.476 1.502 1.517 1.579 1.598 1.622 1.653 1.676 + 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g + 1.699 1.731 1.753 1.788 1.822 1.827 1.846 1.905 + 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g + 1.919 1.962 2.034 2.116 2.137 2.179 2.202 2.239 + 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g + 2.246 2.264 2.346 2.373 2.481 2.635 2.700 2.726 + 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B2u + 2.732 2.755 2.771 2.885 3.013 3.454 3.587 3.653 + 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u + 4.434 + 23 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-11.249 -11.249 -11.248 -11.248 -1.144 -0.893 -0.807 -0.695 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.693 -0.556 -0.534 -0.453 -0.382 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + 0.038 0.044 0.044 0.047 0.058 0.092 0.124 0.124 + 5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 6 Ag 2 B1u + 0.133 0.134 0.145 0.158 0.161 0.164 0.169 0.169 + 5 B3u 5 B2u 7 Ag 1 Au 4 B1g 2 B2g 6 B3u 6 B2u + 0.180 0.192 0.199 0.250 0.272 0.303 0.324 0.330 + 8 Ag 5 B1g 2 B3g 7 B3u 7 B2u 8 B3u 9 Ag 2 Au + 0.336 0.367 0.375 0.394 0.415 0.422 0.431 0.434 + 6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g + 0.461 0.466 0.480 0.508 0.526 0.533 0.551 0.580 + 3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 12 Ag 3 Au 11 B3u + 0.581 0.616 0.626 0.639 0.645 0.651 0.655 0.703 + 10 B2u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 12 B2u + 0.705 0.707 0.715 0.728 0.768 0.777 0.844 0.851 + 5 B1u 10 B1g 11 B1g 14 Ag 13 B3u 13 B2u 4 Au 12 B1g + 0.857 0.875 0.887 0.927 0.972 1.007 1.056 1.090 + 5 B2g 6 B1u 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B2g + 1.091 1.122 1.160 1.161 1.194 1.290 1.301 1.365 + 6 B3g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag + 1.397 1.462 1.509 1.510 1.521 1.592 1.615 1.629 + 6 Au 7 B1u 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 19 Ag + 1.668 1.679 1.731 1.749 1.781 1.794 1.849 1.863 + 17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g + 1.872 1.935 1.940 1.965 2.046 2.120 2.143 2.191 + 18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag + 2.208 2.262 2.283 2.284 2.351 2.394 2.494 2.639 + 20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g + 2.722 2.738 2.738 2.762 2.774 2.898 3.018 3.465 + 9 Au 21 B2u 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g + 3.601 3.663 4.444 + 23 B3u 23 B2u 23 B1g +Setting symmetry... Orbitals will be reordered. +No MO reordering is requested + +The orbitals are ordered and numbered as follows: +Alpha orbitals: +Number Energy Type Symmetry ANLMAN number Total number: + NA -11.261 FCORE Ag 1Ag 1 + NA -11.260 FCORE B3u 1B3u 2 + NA -11.259 FCORE B2u 1B2u 3 + NA -11.259 FCORE B1g 1B1g 4 + 0 -1.192 AOCC Ag 2Ag 5 + 1 -0.708 AOCC Ag 3Ag 6 + 2 -0.552 AOCC Ag 4Ag 7 + 3 -0.720 AOCC B1g 2B1g 8 + 4 -0.343 AOCC B2g 1B2g 9 + 5 -0.240 AOCC B3g 1B3g 10 + 6 -0.564 AOCC B1u 1B1u 11 + 7 -0.855 AOCC B2u 2B2u 12 + 8 -0.465 AOCC B2u 3B2u 13 + 9 -0.951 AOCC B3u 2B3u 14 + 10 -0.566 AOCC B3u 3B3u 15 + + 0 0.037 AVIRT Ag 5Ag 16 + 1 0.123 AVIRT Ag 6Ag 17 + 2 0.142 AVIRT Ag 7Ag 18 + 3 0.177 AVIRT Ag 8Ag 19 + 4 0.319 AVIRT Ag 9Ag 20 + 5 0.421 AVIRT Ag 10Ag 21 + 6 0.468 AVIRT Ag 11Ag 22 + 7 0.527 AVIRT Ag 12Ag 23 + 8 0.637 AVIRT Ag 13Ag 24 + 9 0.726 AVIRT Ag 14Ag 25 + 10 1.182 AVIRT Ag 15Ag 26 + 11 1.285 AVIRT Ag 16Ag 27 + 12 1.351 AVIRT Ag 17Ag 28 + 13 1.579 AVIRT Ag 18Ag 29 + 14 1.622 AVIRT Ag 19Ag 30 + 15 1.731 AVIRT Ag 20Ag 31 + 16 2.179 AVIRT Ag 21Ag 32 + 17 2.481 AVIRT Ag 22Ag 33 + 18 2.771 AVIRT Ag 23Ag 34 + 19 0.058 AVIRT B1g 3B1g 35 + 20 0.159 AVIRT B1g 4B1g 36 + 21 0.192 AVIRT B1g 5B1g 37 + 22 0.332 AVIRT B1g 6B1g 38 + 23 0.361 AVIRT B1g 7B1g 39 + 24 0.431 AVIRT B1g 8B1g 40 + 25 0.603 AVIRT B1g 9B1g 41 + 26 0.691 AVIRT B1g 10B1g 42 + 27 0.704 AVIRT B1g 11B1g 43 + 28 0.843 AVIRT B1g 12B1g 44 + 29 0.999 AVIRT B1g 13B1g 45 + 30 1.141 AVIRT B1g 14B1g 46 + 31 1.296 AVIRT B1g 15B1g 47 + 32 1.676 AVIRT B1g 16B1g 48 + 33 1.788 AVIRT B1g 17B1g 49 + 34 2.116 AVIRT B1g 18B1g 50 + 35 2.239 AVIRT B1g 19B1g 51 + 36 2.635 AVIRT B1g 20B1g 52 + 37 3.013 AVIRT B1g 21B1g 53 + 38 3.454 AVIRT B1g 22B1g 54 + 39 4.434 AVIRT B1g 23B1g 55 + 40 0.140 AVIRT B2g 2B2g 56 + 41 0.448 AVIRT B2g 3B2g 57 + 42 0.619 AVIRT B2g 4B2g 58 + 43 0.829 AVIRT B2g 5B2g 59 + 44 1.051 AVIRT B2g 6B2g 60 + 45 1.699 AVIRT B2g 7B2g 61 + 46 1.827 AVIRT B2g 8B2g 62 + 47 2.264 AVIRT B2g 9B2g 63 + 48 0.148 AVIRT B3g 2B3g 64 + 49 0.454 AVIRT B3g 3B3g 65 + 50 0.623 AVIRT B3g 4B3g 66 + 51 0.862 AVIRT B3g 5B3g 67 + 52 1.045 AVIRT B3g 6B3g 68 + 53 1.753 AVIRT B3g 7B3g 69 + 54 1.905 AVIRT B3g 8B3g 70 + 55 2.373 AVIRT B3g 9B3g 71 + 56 0.132 AVIRT Au 1Au 72 + 57 0.213 AVIRT Au 2Au 73 + 58 0.517 AVIRT Au 3Au 74 + 59 0.835 AVIRT Au 4Au 75 + 60 0.888 AVIRT Au 5Au 76 + 61 1.372 AVIRT Au 6Au 77 + 62 1.919 AVIRT Au 7Au 78 + 63 2.246 AVIRT Au 8Au 79 + 64 2.700 AVIRT Au 9Au 80 + 65 0.116 AVIRT B1u 2B1u 81 + 66 0.383 AVIRT B1u 3B1u 82 + 67 0.471 AVIRT B1u 4B1u 83 + 68 0.689 AVIRT B1u 5B1u 84 + 69 0.820 AVIRT B1u 6B1u 85 + 70 1.419 AVIRT B1u 7B1u 86 + 71 1.476 AVIRT B1u 8B1u 87 + 72 2.034 AVIRT B1u 9B1u 88 + 73 0.043 AVIRT B2u 4B2u 89 + 74 0.132 AVIRT B2u 5B2u 90 + 75 0.168 AVIRT B2u 6B2u 91 + 76 0.265 AVIRT B2u 7B2u 92 + 77 0.356 AVIRT B2u 8B2u 93 + 78 0.428 AVIRT B2u 9B2u 94 + 79 0.577 AVIRT B2u 10B2u 95 + 80 0.603 AVIRT B2u 11B2u 96 + 81 0.691 AVIRT B2u 12B2u 97 + 82 0.769 AVIRT B2u 13B2u 98 + 83 1.049 AVIRT B2u 14B2u 99 + 84 1.113 AVIRT B2u 15B2u 100 + 85 1.517 AVIRT B2u 16B2u 101 + 86 1.653 AVIRT B2u 17B2u 102 + 87 1.846 AVIRT B2u 18B2u 103 + 88 2.137 AVIRT B2u 19B2u 104 + 89 2.346 AVIRT B2u 20B2u 105 + 90 2.726 AVIRT B2u 21B2u 106 + 91 2.755 AVIRT B2u 22B2u 107 + 92 3.653 AVIRT B2u 23B2u 108 + 93 0.043 AVIRT B3u 4B3u 109 + 94 0.131 AVIRT B3u 5B3u 110 + 95 0.167 AVIRT B3u 6B3u 111 + 96 0.245 AVIRT B3u 7B3u 112 + 97 0.285 AVIRT B3u 8B3u 113 + 98 0.411 AVIRT B3u 9B3u 114 + 99 0.514 AVIRT B3u 10B3u 115 +100 0.573 AVIRT B3u 11B3u 116 +101 0.636 AVIRT B3u 12B3u 117 +102 0.762 AVIRT B3u 13B3u 118 +103 0.968 AVIRT B3u 14B3u 119 +104 1.153 AVIRT B3u 15B3u 120 +105 1.502 AVIRT B3u 16B3u 121 +106 1.598 AVIRT B3u 17B3u 122 +107 1.822 AVIRT B3u 18B3u 123 +108 1.962 AVIRT B3u 19B3u 124 +109 2.202 AVIRT B3u 20B3u 125 +110 2.732 AVIRT B3u 21B3u 126 +111 2.885 AVIRT B3u 22B3u 127 +112 3.587 AVIRT B3u 23B3u 128 + +Beta orbitals: +Number Energy Type Symmetry ANLMAN number Total number: + NA -11.249 FCORE Ag 1Ag 1 + NA -11.249 FCORE B3u 1B3u 2 + NA -11.248 FCORE B2u 1B2u 3 + NA -11.248 FCORE B1g 1B1g 4 + 0 -1.144 AOCC Ag 2Ag 5 + 1 -0.695 AOCC Ag 3Ag 6 + 2 -0.534 AOCC Ag 4Ag 7 + 3 -0.693 AOCC B1g 2B1g 8 + 4 -0.382 AOCC B1u 1B1u 9 + 5 -0.807 AOCC B2u 2B2u 10 + 6 -0.453 AOCC B2u 3B2u 11 + 7 -0.893 AOCC B3u 2B3u 12 + 8 -0.556 AOCC B3u 3B3u 13 + + 0 0.038 AVIRT Ag 5Ag 14 + 1 0.124 AVIRT Ag 6Ag 15 + 2 0.145 AVIRT Ag 7Ag 16 + 3 0.180 AVIRT Ag 8Ag 17 + 4 0.324 AVIRT Ag 9Ag 18 + 5 0.422 AVIRT Ag 10Ag 19 + 6 0.480 AVIRT Ag 11Ag 20 + 7 0.533 AVIRT Ag 12Ag 21 + 8 0.639 AVIRT Ag 13Ag 22 + 9 0.728 AVIRT Ag 14Ag 23 + 10 1.194 AVIRT Ag 15Ag 24 + 11 1.290 AVIRT Ag 16Ag 25 + 12 1.365 AVIRT Ag 17Ag 26 + 13 1.592 AVIRT Ag 18Ag 27 + 14 1.629 AVIRT Ag 19Ag 28 + 15 1.749 AVIRT Ag 20Ag 29 + 16 2.191 AVIRT Ag 21Ag 30 + 17 2.494 AVIRT Ag 22Ag 31 + 18 2.774 AVIRT Ag 23Ag 32 + 19 0.058 AVIRT B1g 3B1g 33 + 20 0.161 AVIRT B1g 4B1g 34 + 21 0.192 AVIRT B1g 5B1g 35 + 22 0.336 AVIRT B1g 6B1g 36 + 23 0.375 AVIRT B1g 7B1g 37 + 24 0.434 AVIRT B1g 8B1g 38 + 25 0.616 AVIRT B1g 9B1g 39 + 26 0.707 AVIRT B1g 10B1g 40 + 27 0.715 AVIRT B1g 11B1g 41 + 28 0.851 AVIRT B1g 12B1g 42 + 29 1.007 AVIRT B1g 13B1g 43 + 30 1.160 AVIRT B1g 14B1g 44 + 31 1.301 AVIRT B1g 15B1g 45 + 32 1.679 AVIRT B1g 16B1g 46 + 33 1.794 AVIRT B1g 17B1g 47 + 34 2.120 AVIRT B1g 18B1g 48 + 35 2.262 AVIRT B1g 19B1g 49 + 36 2.639 AVIRT B1g 20B1g 50 + 37 3.018 AVIRT B1g 21B1g 51 + 38 3.465 AVIRT B1g 22B1g 52 + 39 4.444 AVIRT B1g 23B1g 53 + 40 0.047 AVIRT B2g 1B2g 54 + 41 0.164 AVIRT B2g 2B2g 55 + 42 0.461 AVIRT B2g 3B2g 56 + 43 0.645 AVIRT B2g 4B2g 57 + 44 0.857 AVIRT B2g 5B2g 58 + 45 1.090 AVIRT B2g 6B2g 59 + 46 1.731 AVIRT B2g 7B2g 60 + 47 1.863 AVIRT B2g 8B2g 61 + 48 2.284 AVIRT B2g 9B2g 62 + 49 0.092 AVIRT B3g 1B3g 63 + 50 0.199 AVIRT B3g 2B3g 64 + 51 0.466 AVIRT B3g 3B3g 65 + 52 0.655 AVIRT B3g 4B3g 66 + 53 0.887 AVIRT B3g 5B3g 67 + 54 1.091 AVIRT B3g 6B3g 68 + 55 1.781 AVIRT B3g 7B3g 69 + 56 1.935 AVIRT B3g 8B3g 70 + 57 2.394 AVIRT B3g 9B3g 71 + 58 0.158 AVIRT Au 1Au 72 + 59 0.330 AVIRT Au 2Au 73 + 60 0.551 AVIRT Au 3Au 74 + 61 0.844 AVIRT Au 4Au 75 + 62 0.927 AVIRT Au 5Au 76 + 63 1.397 AVIRT Au 6Au 77 + 64 1.940 AVIRT Au 7Au 78 + 65 2.283 AVIRT Au 8Au 79 + 66 2.722 AVIRT Au 9Au 80 + 67 0.124 AVIRT B1u 2B1u 81 + 68 0.394 AVIRT B1u 3B1u 82 + 69 0.508 AVIRT B1u 4B1u 83 + 70 0.705 AVIRT B1u 5B1u 84 + 71 0.875 AVIRT B1u 6B1u 85 + 72 1.462 AVIRT B1u 7B1u 86 + 73 1.510 AVIRT B1u 8B1u 87 + 74 2.046 AVIRT B1u 9B1u 88 + 75 0.044 AVIRT B2u 4B2u 89 + 76 0.134 AVIRT B2u 5B2u 90 + 77 0.169 AVIRT B2u 6B2u 91 + 78 0.272 AVIRT B2u 7B2u 92 + 79 0.367 AVIRT B2u 8B2u 93 + 80 0.431 AVIRT B2u 9B2u 94 + 81 0.581 AVIRT B2u 10B2u 95 + 82 0.626 AVIRT B2u 11B2u 96 + 83 0.703 AVIRT B2u 12B2u 97 + 84 0.777 AVIRT B2u 13B2u 98 + 85 1.056 AVIRT B2u 14B2u 99 + 86 1.122 AVIRT B2u 15B2u 100 + 87 1.521 AVIRT B2u 16B2u 101 + 88 1.668 AVIRT B2u 17B2u 102 + 89 1.872 AVIRT B2u 18B2u 103 + 90 2.143 AVIRT B2u 19B2u 104 + 91 2.351 AVIRT B2u 20B2u 105 + 92 2.738 AVIRT B2u 21B2u 106 + 93 2.762 AVIRT B2u 22B2u 107 + 94 3.663 AVIRT B2u 23B2u 108 + 95 0.044 AVIRT B3u 4B3u 109 + 96 0.133 AVIRT B3u 5B3u 110 + 97 0.169 AVIRT B3u 6B3u 111 + 98 0.250 AVIRT B3u 7B3u 112 + 99 0.303 AVIRT B3u 8B3u 113 +100 0.415 AVIRT B3u 9B3u 114 +101 0.526 AVIRT B3u 10B3u 115 +102 0.580 AVIRT B3u 11B3u 116 +103 0.651 AVIRT B3u 12B3u 117 +104 0.768 AVIRT B3u 13B3u 118 +105 0.972 AVIRT B3u 14B3u 119 +106 1.161 AVIRT B3u 15B3u 120 +107 1.509 AVIRT B3u 16B3u 121 +108 1.615 AVIRT B3u 17B3u 122 +109 1.849 AVIRT B3u 18B3u 123 +110 1.965 AVIRT B3u 19B3u 124 +111 2.208 AVIRT B3u 20B3u 125 +112 2.738 AVIRT B3u 21B3u 126 +113 2.898 AVIRT B3u 22B3u 127 +114 3.601 AVIRT B3u 23B3u 128 + +EOM_SF_STATES = 2 2 0 0 0 0 0 0 +blck_tnsr_buffsz = 4608 +ccjobtype = sp +ccman2 = 0 +ccsd.dOV_threshold = 0 +ccsd.diis_freq = 1 +ccsd.diis_max_overlap = 1 +ccsd.diis_min_overlap = 1e-11 +ccsd.diis_size = 7 +ccsd.diis_start = 3 +ccsd.energy_convergence = 1e-08 +ccsd.maxiter = 100 +ccsd.restart = 0 +ccsd.saveampl = 0 +ccsd.scale_amp = 1 +ccsd.solver = diis +ccsd.t_convergence = 1e-08 +ccsd.z_convergence = 1e-08 +do_efp = 0 +do_ri = 0 +eom.convergence = 1e-06 +eom.do_fake_ipea = 0 +eom.dthreshold = 1e-06 +eom.filter_ipea = 0 +eom.maxiter = 30 +eom.maxvectors = 60 +eom.nguess_doubles = 0 +eom.nguess_singles = 0 +eom.preconv_doubles = 0 +eom.preconv_sd = 0 +eom.preconv_singles = 0 +eom.use_exdiag = 0 +eomcorr = sdt +mgc.amodel = 0 +mgc.canonize = 0 +mgc.canonize_final = 0 +mgc.canonize_freq = 50 +mgc.dOV_threshold = 0 +mgc.diis = 0 +mgc.diis12_switch = 1e-05 +mgc.diis_freq = 2 +mgc.diis_max_overlap = 1 +mgc.diis_min_overlap = 1e-11 +mgc.diis_size = 7 +mgc.diis_start = 2 +mgc.do_ed_ccd = 0 +mgc.do_qccd = 0 +mgc.energy_convergence = 1e-08 +mgc.hess_threshold = 0.01 +mgc.iterate_ov = 0 +mgc.maxiter = 100 +mgc.maxtrank = 0 +mgc.mgc_ampread = 0 +mgc.mgc_amps = 2 +mgc.mgc_ampscale = 0 +mgc.mgc_cc_gvb_guess = 0 +mgc.mgc_create_dm = 0 +mgc.mgc_eom = 0 +mgc.mgc_frzn_core = 0 +mgc.mgc_gvb_n_pairs = 0 +mgc.mgc_ip = 0 +mgc.mgc_localinter = 0 +mgc.mgc_localints = 1 +mgc.mgc_oo_type = 0 +mgc.mgc_ph = 0 +mgc.mgc_renorm = 0 +mgc.mgc_skip_ae = 0 +mgc.mgc_write_ints = 0 +mgc.nlpairs = 2 +mgc.preconv_frozen = 0 +mgc.preconv_t2z = 0 +mgc.preconv_t2z_each = 0 +mgc.reset_theta = 15 +mgc.restart = 0 +mgc.saveampl = 0 +mgc.scale_amp = 1 +mgc.solver = diis +mgc.t_convergence = 1e-08 +mgc.theta_convergence = 0.0001 +mgc.theta_grad_convergence = 0.0001 +mgc.theta_grad_threshold = 0.01 +mgc.theta_stepsize = 1 +mgc.turn_on_qccd = 0.01 +mgc.z_convergence = 1e-08 +ooccd.canonize_final = 0 +ooccd.canonize_freq = 50 +ooccd.dOV_threshold = 0 +ooccd.diis = 0 +ooccd.diis12_switch = 1e-05 +ooccd.diis_freq = 2 +ooccd.diis_max_overlap = 1 +ooccd.diis_min_overlap = 1e-11 +ooccd.diis_size = 7 +ooccd.diis_start = 2 +ooccd.do_ed_ccd = 0 +ooccd.do_qccd = 0 +ooccd.energy_convergence = 1e-08 +ooccd.hess_threshold = 0.01 +ooccd.iterate_ov = 0 +ooccd.maxiter = 100 +ooccd.preconv_frozen = 0 +ooccd.preconv_t2z = 0 +ooccd.preconv_t2z_each = 0 +ooccd.reset_theta = 15 +ooccd.restart = 0 +ooccd.saveampl = 0 +ooccd.scale_amp = 1 +ooccd.solver = diis +ooccd.t_convergence = 1e-08 +ooccd.theta_convergence = 0.0001 +ooccd.theta_grad_convergence = 0.0001 +ooccd.theta_grad_threshold = 0.01 +ooccd.theta_stepsize = 1 +ooccd.turn_on_qccd = 0.01 +ooccd.z_convergence = 1e-08 +orbitals.canonize = 1 +orbitals.do_fno = 0 +orbitals.mp2_grad = 0 +orbitals.mp2no_guess = 0 +orbitals.reorthogonalize_mo = 0 +orbitals.restart_no_scf = 0 +orbitals.restricted_amplitudes = 1 +orbitals.restricted_triples = 0 +print_lvl = 1 +pt_corr.incl_core_corr = 1 +pt_corr.incl_virt_corr = 1 +pt_corr.sd_corr_only = 0 +refcorr = ccsd +solvent_model.cc_solvent = 0 +svd.analyze_t2 = 0 +svd.d1_d2_diag = 0 +svd.energy_decomp = 0 +svd.svd_algorithm = 1 +svd.svd_decompose_geminals = 0 +svd.svd_first_geminal = 0 +svd.svd_incl_singles = 1 +svd.svd_n_values = 1 +svd.svd_plot_geminals = 0 +svd.t2_lowrank = 0 +test_mode = 0 +threads = 1 +tmp_maxbuffsz = 200 +unrestricted = 1 + +MOLECULAR PARAMETERS: +ORB SYMM INFO: + POINT GROUP=D2h NIRREPS = 8 + MOL ORB=128 + + IRREPS = Ag B1g B2g B3g Au B1u B2u B3u + ORBSPI = 23 23 9 9 9 9 23 23 + DOCC = 3 1 0 0 0 1 2 2 + SOCC = 0 0 1 1 0 0 0 0 + + FDOCC = 1 1 0 0 0 0 1 1 + RDOCC = 0 0 0 0 0 0 0 0 + AAOCC = 3 1 1 1 0 1 2 2 + BAOCC = 3 1 0 0 0 1 2 2 + AAVIRT = 19 21 8 8 9 8 20 20 + BAVIRT = 19 21 9 9 9 8 20 20 + RUOCC = 0 0 0 0 0 0 0 0 + FUOCC = 0 0 0 0 0 0 0 0 + + IRREP MULT TABLE: + 0 1 2 3 4 5 6 7 + 1 0 3 2 5 4 7 6 + 2 3 0 1 6 7 4 5 + 3 2 1 0 7 6 5 4 + 4 5 6 7 0 1 2 3 + 5 4 7 6 1 0 3 2 + 6 7 4 5 2 3 0 1 + 7 6 5 4 3 2 1 0 + + ORBSYM ALPHA= Ag B3u B2u B1g Ag Ag Ag B1g B2g B3g + B1u B2u B2u B3u B3u Ag Ag Ag Ag Ag + Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag + Ag Ag Ag Ag B1g B1g B1g B1g B1g B1g + B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g + B1g B1g B1g B1g B1g B2g B2g B2g B2g B2g + B2g B2g B2g B3g B3g B3g B3g B3g B3g B3g + B3g Au Au Au Au Au Au Au Au Au + B1u B1u B1u B1u B1u B1u B1u B1u B2u B2u + B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u + B2u B2u B2u B2u B2u B2u B2u B2u B3u B3u + B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u + B3u B3u B3u B3u B3u B3u B3u B3u + ORBSYM BETA = Ag B3u B2u B1g Ag Ag Ag B1g B1u B2u + B2u B3u B3u Ag Ag Ag Ag Ag Ag Ag + Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag + Ag Ag B1g B1g B1g B1g B1g B1g B1g B1g + B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g + B1g B1g B1g B2g B2g B2g B2g B2g B2g B2g + B2g B2g B3g B3g B3g B3g B3g B3g B3g B3g + B3g Au Au Au Au Au Au Au Au Au + B1u B1u B1u B1u B1u B1u B1u B1u B2u B2u + B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u + B2u B2u B2u B2u B2u B2u B2u B2u B3u B3u + B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u + B3u B3u B3u B3u B3u B3u B3u B3u + + + BASIS ORBS = 128 MOL ORBS = 128 + NAUXBASIS = 0 + FROZEN OCC = 4 FROZEN VIR = 0 + CORR ORBS = 124 CORR SP ORBS = 248 + NUM ALP ELEC = 15 NUM BET ELEC = 13 + NUM ALP EXPL = 11 NUM BET EXPL = 9 + NUM SO OCC = 20 NUM SO VIR = 228 + NUM RESTR DOCC= 0 NUM RESTR DVIRT= 0 + ORBS PER BLCK = 16 RESTRICTED_REF = 0 + +BLOCKING PARAMETERS: + NUM ROCC BLOCKS = 0 NUM AOCC BLOCKS= 7 + NUM AVIRT BLOCKS= 12 NUM RVIRT BLOCKS= 0 + + ORBITALS/BLOCK = 3 1 1 1 1 2 2 3 1 1 2 2 0 0 10 9 11 10 8 8 9 8 10 10 10 10 10 9 11 10 9 9 9 8 10 10 10 10 + +BIRREP = Ag B1g B2g B3g B1u B2u B3u Ag B1g B1u B2u B3u Ag Ag Ag Ag B1g B1g B2g B3g Au B1u B2u B2u B3u B3u Ag Ag B1g B1g B2g B3g Au B1u B2u B2u B3u B3u + +EHF = -153.632539215 EMP2 = -154.153013042 + +Beginning CC iterations +Itr|Var|D|Energy |Delta_E|Delta_t|Comments + 1| CC|-| -154.165675044|1.3E-02|1.5E-01| + 2| CC|-| -154.180701232|1.5E-02|5.7E-02| + 3| CC|-| -154.182550102|1.8E-03|2.5E-02| + 4| CC|+| -154.184468785|1.9E-03|1.1E-02| + 5| CC|+| -154.184994241|5.3E-04|3.3E-03| + 6| CC|+| -154.185009883|1.6E-05|9.3E-04| + 7| CC|+| -154.185006578|3.3E-06|3.6E-04| + 8| CC|+| -154.185008023|1.4E-06|1.0E-04| + 9| CC|+| -154.185008462|4.4E-07|4.0E-05| + 10| CC|+| -154.185008722|2.6E-07|1.5E-05| + 11| CC|+| -154.185008787|6.5E-08|3.8E-06| + 12| CC|+| -154.185008804|1.7E-08|1.4E-06| + 13| CC|+| -154.185008790|1.4E-08|5.8E-07| + 14| CC|+| -154.185008783|7.1E-09|2.3E-07| + 15| CC|+| -154.185008778|4.8E-09|9.6E-08| + 16| CC|+| -154.185008776|2.0E-09|3.8E-08| + 17| CC|+| -154.185008775|6.5E-10|1.4E-08| + 18| CC|+| -154.185008775|6.9E-11|6.0E-09| + CC calculation converged, 18 iterations + + +Largest T amplitudes +Largest singles amplitudes: + Value i -> a + 0.0353 4( B1u ) B -> 71( B1u ) B + -0.0251 4( B1u ) B -> 67( B1u ) B + -0.0139 5( B3g ) A -> 52( B3g ) A + -0.0123 5( B3g ) A -> 50( B3g ) A + 0.0091 2( Ag ) B -> 5( Ag ) B + +Largest doubles amplitudes: + Value i j -> a b + 0.0759 5( B3g ) A, 4( B1u ) B -> 57( Au ) A, 40( B2g ) B + -0.0744 5( B3g ) A, 4( B1u ) B -> 56( Au ) A, 40( B2g ) B + 0.0451 4( B2g ) A, 4( B1u ) B -> 57( Au ) A, 50( B3g ) B + -0.0436 4( B2g ) A, 4( B1u ) B -> 57( Au ) A, 49( B3g ) B + -0.0419 4( B2g ) A, 4( B1u ) B -> 56( Au ) A, 50( B3g ) B + +EHF = -153.632539215 +EMP2 = -154.153013042 +Correlation Energy = -0.552469560 +CCSD Total Energy = -154.185008775 + + + CCSD or (V)OO-CCD job: CPU 103.11 s wall 221.81 s +DOING EOM-SF-CC(2,3) CALCULATIONS +Doubles diagonal is not filtered. +Singles guess formation using Slater determinants: +State 1: 5 ->162 ( 0.4116) +State 2: 4 ->153 ( 0.4783) + +2 singly-excited guess vectors generated + +SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF Ag IRREP + +PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE: +NROOTS = 2 MAX VECTORS = 60 MAXITER = 30 +CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06 +SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0 + +PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE: +NROOTS = 2 MAX VECTORS = 60 MAXITER = 30 +CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06 +SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0 + +Itr|ConvR|ResNormR|NVecs|Comments + 0| 0 |1.7E-01 | 2 | + 1| 0 |3.8E-02 | 4 | + 2| 0 |1.0E-02 | 6 | + 3| 0 |2.2E-03 | 8 | + 4| 0 |4.0E-04 | 10 | + 5| 0 |1.1E-04 | 12 | + 6| 0 |3.2E-05 | 14 | + 7| 0 |9.6E-06 | 16 | + 8| 0 |2.7E-06 | 18 |NSDavidsonRight::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 1.83E-07; ||Res||=1.45E-06 + + 9| 1 |7.3E-07 | 20 |NSDavidsonRight::CalcCorrectionVec(): Warning! Scaled norm for root 1 is too small: 1.53E-07; ||Res||=1.11E-06 + + 10| 2 |3.1E-07 | 21 |Collapse current subspace +DAVIDSON ITERATIONS CONVERGED, 10 ITERATIONS +Excitation energies, hartree + 0 + 0 -0.010936 + 1 0.051247 + + 2 lowest LOWSPIN roots of symmetry Ag : +Root 1 Conv-d yes Tot Ene= -154.195944302 hartree (Ex Ene -0.2976 eV), U0^2=0.000000, U1^2=0.916985, U2^2=0.078742 ||Res||=3.2E-07 +Right U1: + Value i -> a + 0.6266 4( B2g ) A -> 40( B2g ) B + -0.5346 5( B3g ) A -> 49( B3g ) B + 0.3985 5( B3g ) A -> 50( B3g ) B + -0.2446 4( B2g ) A -> 41( B2g ) B + +Root 2 Conv-d yes Tot Ene= -154.133761404 hartree (Ex Ene 1.3945 eV), U0^2=0.000000, U1^2=0.907869, U2^2=0.086024 ||Res||=3.0E-07 +Right U1: + Value i -> a + 0.6303 4( B2g ) A -> 40( B2g ) B + 0.5734 5( B3g ) A -> 49( B3g ) B + -0.3519 5( B3g ) A -> 50( B3g ) B + -0.2175 4( B2g ) A -> 41( B2g ) B + +Singles guess formation using Slater determinants: +State 1: 5 ->153 ( 0.3818) +State 2: 5 ->154 ( 0.4807) + +2 singly-excited guess vectors generated + +SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF B1g IRREP + +PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE: +NROOTS = 2 MAX VECTORS = 60 MAXITER = 30 +CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06 +SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0 + +PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE: +NROOTS = 2 MAX VECTORS = 60 MAXITER = 30 +CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06 +SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0 + +Itr|ConvR|ResNormR|NVecs|Comments + 0| 0 |1.6E-01 | 2 | + 1| 0 |2.6E-02 | 4 | + 2| 0 |4.1E-03 | 6 | + 3| 0 |5.0E-03 | 8 | + 4| 0 |3.7E-02 | 10 | + 5| 0 |7.8E-03 | 12 | + 6| 0 |2.0E-03 | 14 | + 7| 0 |7.9E-04 | 16 |NSDavidsonRight::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 2.34E-07; ||Res||=2.18E-06 + + 8| 1 |3.0E-04 | 18 | + 9| 1 |8.8E-05 | 19 | + 10| 1 |2.6E-05 | 20 | + 11| 1 |9.5E-06 | 21 | + 12| 1 |4.1E-06 | 22 | + 13| 1 |1.7E-06 | 23 |NSDavidsonRight::CalcCorrectionVec(): Warning! Scaled norm for root 1 is too small: 4.78E-07; ||Res||=3.10E-06 diff --git a/EOM-SF-CC_2_3/q_chem b/EOM-SF-CC_2_3/q_chem index 28dd7c1..ea0d16f 100755 --- a/EOM-SF-CC_2_3/q_chem +++ b/EOM-SF-CC_2_3/q_chem @@ -1,11 +1,11 @@ #!/bin/bash -#SBATCH --job-name=cbutadiene +#SBATCH --job-name=EOM-CC(2,3) #SBATCH --nodes=1 #SBATCH -n 8 #SBATCH -p q-chem #g09 cbutadiene_opt.com -qchem 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.log +qchem AVDZ/CBD_eom_sf_cc2_3_avdz.inp AVDZ/CBD_eom_sf_cc2_3_avdz.log diff --git a/EOM-SF-CC_2_3/slurm-1152032.out b/EOM-SF-CC_2_3/slurm-1152032.out deleted file mode 100644 index b88ab37..0000000 --- a/EOM-SF-CC_2_3/slurm-1152032.out +++ /dev/null @@ -1,49 +0,0 @@ -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/EOM-SF-CC_2_3 -input file: 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp -output file: 6-31+G_d/CBD_eom_sf_cc2_3_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: qchem33283 -QCSCRATCH: /mnt/beegfs/tmpdir -QCLOCALSCR: -QCTMPDIR: /mnt/beegfs/tmpdir -QCFILEPREF: /mnt/beegfs/tmpdir/qchem33283 -QCSAVEDIR: -workdirs: /mnt/beegfs/tmpdir/qchem33283 -workdir0: /mnt/beegfs/tmpdir/qchem33283 -partmpdirs = -# -# parallel setting -# - invalid QCMPI (seq) option -QCRSH: ssh -QCMPI: seq -QCMPIRUN: -QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem33283/hostfile - -# -# env setting -# -exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE -remove work dirs /mnt/beegfs/tmpdir/qchem33283.0 -- /mnt/beegfs/tmpdir/qchem33283.-1 -rm -rf /mnt/beegfs/tmpdir/qchem33283 diff --git a/SF-ADC/sf-adc2-x/AVQZ/CBD_sf_adc2_x_avqz.inp b/SF-ADC/sf-adc2-x/AVQZ/CBD_sf_adc2_x_avqz.inp new file mode 100644 index 0000000..140956b --- /dev/null +++ b/SF-ADC/sf-adc2-x/AVQZ/CBD_sf_adc2_x_avqz.inp @@ -0,0 +1,28 @@ +$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 = aug-cc-pVQZ +MEM_TOTAL = 4000 +MEM_STATIC = 100 +SF_STATES = [2,2,0,0,0,0,0,0] +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +$end diff --git a/SF-ADC/sf-adc2-x/AVQZ/CBD_sf_adc2_x_avqz.inp_25844.0 b/SF-ADC/sf-adc2-x/AVQZ/CBD_sf_adc2_x_avqz.inp_25844.0 new file mode 100644 index 0000000..7c3d1e4 --- /dev/null +++ b/SF-ADC/sf-adc2-x/AVQZ/CBD_sf_adc2_x_avqz.inp_25844.0 @@ -0,0 +1,28 @@ +$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 = aug-cc-pVQZ +MEM_TOTAL = 4000 +MEM_STATIC = 100 +SF_STATES = [2,2,0,0,0,0,0,0] +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +$end diff --git a/SF-ADC/sf-adc2-x/AVQZ/CBD_sf_adc2_x_avqz.log b/SF-ADC/sf-adc2-x/AVQZ/CBD_sf_adc2_x_avqz.log new file mode 100644 index 0000000..aa26464 --- /dev/null +++ b/SF-ADC/sf-adc2-x/AVQZ/CBD_sf_adc2_x_avqz.log @@ -0,0 +1,193 @@ + +Running Job 1 of 1 AVQZ/CBD_sf_adc2_x_avqz.inp +qchem AVQZ/CBD_sf_adc2_x_avqz.inp_25844.0 /mnt/beegfs/tmpdir/qchem25844/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_adc2_x_avqz.inp_25844.0 /mnt/beegfs/tmpdir/qchem25844/ + 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 Sun Feb 7 21:23:15 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem25844// + 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 = aug-cc-pVQZ +MEM_TOTAL = 4000 +MEM_STATIC = 100 +SF_STATES = [2,2,0,0,0,0,0,0] +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 + Requested basis set is aug-cc-pVQZ + There are 136 shells and 504 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 9084 shell pairs + There are 125812 function pairs ( 203784 Cartesian) + Smallest overlap matrix eigenvalue = 6.08E-07 + + Q-Chem warning in module stvman/mkSTV.C, line 318: + + Overlap eigenvalue is smaller than square root of threshold + Use THRESH >= 12 to get rid of this warning + + Linear dependence detected in AO basis + Tighter screening thresholds may be required for diffuse basis sets + Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues + Number of orthogonalized atomic orbitals = 503 + Maximum deviation from orthogonality = 1.349E-10 + + 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 -155.1299375990 1.41E-02 + 2 -153.6296355944 9.16E-04 + 3 -153.6736460798 2.35E-04 diff --git a/SF-ADC/sf-adc2-x/q_chem b/SF-ADC/sf-adc2-x/q_chem index eb11b22..65cbd49 100755 --- a/SF-ADC/sf-adc2-x/q_chem +++ b/SF-ADC/sf-adc2-x/q_chem @@ -6,6 +6,6 @@ #g09 cbutadiene_opt.com -qchem AVTZ/CBD_sf_adc2_x_avtz.inp AVTZ/CBD_sf_adc2_x_avtz.log +qchem AVQZ/CBD_sf_adc2_x_avqz.inp AVQZ/CBD_sf_adc2_x_avqz.log diff --git a/SF-ADC/sf-adc2/AVQZ/CBD_sf_adc2_avqz.inp b/SF-ADC/sf-adc2/AVQZ/CBD_sf_adc2_avqz.inp new file mode 100644 index 0000000..0edb5e9 --- /dev/null +++ b/SF-ADC/sf-adc2/AVQZ/CBD_sf_adc2_avqz.inp @@ -0,0 +1,28 @@ +$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 = aug-cc-pVQZ +MEM_TOTAL = 4000 +MEM_STATIC = 100 +SF_STATES = [2,2,0,0,0,0,0,0] +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +$end diff --git a/SF-ADC/sf-adc2/AVQZ/CBD_sf_adc2_avqz.log b/SF-ADC/sf-adc2/AVQZ/CBD_sf_adc2_avqz.log new file mode 100644 index 0000000..97efefe --- /dev/null +++ b/SF-ADC/sf-adc2/AVQZ/CBD_sf_adc2_avqz.log @@ -0,0 +1,1008 @@ + +Running Job 1 of 1 AVQZ/CBD_sf_adc2_avqz.inp +qchem AVQZ/CBD_sf_adc2_avqz.inp_41698.0 /mnt/beegfs/tmpdir/qchem41698/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_adc2_avqz.inp_41698.0 /mnt/beegfs/tmpdir/qchem41698/ + 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 Wed Feb 3 22:03:01 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem41698// + 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 = aug-cc-pVQZ +MEM_TOTAL = 4000 +MEM_STATIC = 100 +SF_STATES = [2,2,0,0,0,0,0,0] +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 + Requested basis set is aug-cc-pVQZ + There are 136 shells and 504 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 9084 shell pairs + There are 125812 function pairs ( 203784 Cartesian) + Smallest overlap matrix eigenvalue = 6.08E-07 + + Q-Chem warning in module stvman/mkSTV.C, line 318: + + Overlap eigenvalue is smaller than square root of threshold + Use THRESH >= 12 to get rid of this warning + + Linear dependence detected in AO basis + Tighter screening thresholds may be required for diffuse basis sets + Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues + Number of orthogonalized atomic orbitals = 503 + Maximum deviation from orthogonality = 1.349E-10 + + 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 -155.1299375990 1.41E-02 + 2 -153.6296355944 9.16E-04 + 3 -153.6736460798 2.35E-04 + 4 -153.6775298641 7.22E-05 + 5 -153.6777998782 1.09E-05 + 6 -153.6778421368 2.62E-06 + 7 -153.6778541480 9.36E-07 + 8 -153.6778589670 3.72E-07 + 9 -153.6778600439 8.86E-08 + 10 -153.6778601278 1.99E-08 + 11 -153.6778601363 5.88E-09 Convergence criterion met + --------------------------------------- + = 2.0193 + SCF time: CPU 951.37 s wall 952.33 s + SCF energy in the final basis set = -153.67786014 + Total energy in the final basis set = -153.67786014 +================================================================================ +| | +| 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 -- +-11.253 -11.253 -11.252 -11.251 -1.187 -0.948 -0.854 -0.719 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.707 -0.566 -0.565 -0.551 -0.464 -0.344 -0.241 + 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.027 0.031 0.032 0.044 0.078 0.085 0.094 0.095 + 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 2 B2g 2 B3g + 0.096 0.097 0.099 0.108 0.119 0.119 0.119 0.121 + 5 B3u 5 B2u 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag + 0.141 0.167 0.188 0.204 0.217 0.228 0.230 0.234 + 5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 3 B1u 8 B2u + 0.243 0.245 0.263 0.263 0.271 0.274 0.276 0.278 + 10 Ag 6 B1g 11 Ag 7 B1g 3 B2g 4 B1u 9 B3u 3 B3g + 0.282 0.300 0.303 0.318 0.325 0.332 0.348 0.356 + 9 B2u 4 B3g 4 B2g 8 B1g 12 Ag 3 Au 10 B3u 10 B2u + 0.358 0.364 0.368 0.385 0.391 0.393 0.394 0.412 + 5 B1u 11 B3u 13 Ag 14 Ag 4 Au 12 B3u 11 B2u 5 Au + 0.416 0.419 0.422 0.427 0.432 0.457 0.467 0.479 + 5 B3g 13 B3u 5 B2g 12 B2u 9 B1g 13 B2u 10 B1g 11 B1g + 0.481 0.483 0.487 0.507 0.509 0.531 0.545 0.567 + 14 B3u 12 B1g 6 B1u 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u + 0.581 0.584 0.587 0.605 0.650 0.650 0.666 0.670 + 6 B2g 15 B2u 17 Ag 6 B3g 7 B1u 16 B3u 6 Au 8 B1u + 0.674 0.681 0.686 0.692 0.725 0.737 0.740 0.743 + 7 B3g 7 B2g 14 B1g 18 Ag 15 B1g 19 Ag 16 B2u 17 B3u + 0.745 0.756 0.756 0.785 0.788 0.794 0.811 0.814 + 8 B2g 17 B2u 8 B3g 16 B1g 18 B3u 20 Ag 21 Ag 18 B2u + 0.814 0.836 0.843 0.844 0.848 0.853 0.865 0.890 + 9 B1u 10 B1u 19 B3u 19 B2u 7 Au 22 Ag 17 B1g 8 Au + 0.930 0.943 0.947 0.953 0.959 0.966 0.981 0.982 + 20 B3u 9 B3g 20 B2u 9 B2g 21 B3u 21 B2u 10 B2g 10 B3g + 0.996 1.012 1.025 1.035 1.062 1.077 1.097 1.102 + 11 B1u 18 B1g 23 Ag 19 B1g 22 B3u 22 B2u 20 B1g 9 Au + 1.114 1.137 1.146 1.166 1.168 1.170 1.183 1.185 + 24 Ag 25 Ag 23 B2u 10 Au 21 B1g 23 B3u 11 B2g 24 B3u + 1.193 1.220 1.244 1.260 1.260 1.263 1.264 1.286 + 11 B3g 12 B1u 24 B2u 22 B1g 11 Au 26 Ag 13 B1u 12 B2g + 1.287 1.310 1.334 1.346 1.348 1.349 1.378 1.394 + 25 B3u 25 B2u 14 B1u 12 B3g 23 B1g 27 Ag 28 Ag 13 B3g + 1.412 1.417 1.434 1.474 1.509 1.514 1.531 1.533 + 13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 27 B2u 14 B3g + 1.534 1.605 1.613 1.627 1.627 1.638 1.654 1.655 + 14 B2g 25 B1g 29 Ag 13 Au 28 B3u 28 B2u 30 Ag 15 B1u + 1.692 1.693 1.750 1.754 1.783 1.791 1.801 1.813 + 29 B3u 14 Au 26 B1g 29 B2u 27 B1g 31 Ag 30 B3u 30 B2u + 1.820 1.822 1.863 1.874 1.877 1.883 1.887 1.896 + 28 B1g 16 B1u 17 B1u 29 B1g 15 B2g 15 B3g 31 B2u 32 Ag + 1.926 1.995 1.996 2.002 2.022 2.034 2.040 2.053 + 31 B3u 32 B2u 33 Ag 16 B2g 16 B3g 32 B3u 34 Ag 17 B2g + 2.070 2.077 2.086 2.093 2.096 2.114 2.115 2.128 + 18 B1u 17 B3g 35 Ag 30 B1g 15 Au 33 B3u 31 B1g 16 Au + 2.131 2.137 2.160 2.167 2.172 2.197 2.227 2.236 + 19 B1u 36 Ag 33 B2u 32 B1g 37 Ag 18 B3g 17 Au 20 B1u + 2.245 2.251 2.282 2.294 2.308 2.313 2.318 2.334 + 18 B2g 38 Ag 19 B3g 34 B3u 39 Ag 34 B2u 35 B3u 35 B2u + 2.363 2.363 2.363 2.389 2.419 2.427 2.427 2.440 + 21 B1u 36 B3u 19 B2g 36 B2u 33 B1g 20 B2g 22 B1u 37 B2u + 2.442 2.450 2.458 2.462 2.467 2.493 2.504 2.526 + 37 B3u 40 Ag 23 B1u 21 B2g 20 B3g 21 B3g 18 Au 38 B3u + 2.533 2.540 2.581 2.595 2.607 2.615 2.615 2.665 + 22 B2g 34 B1g 38 B2u 19 Au 39 B2u 22 B3g 41 Ag 35 B1g + 2.679 2.698 2.701 2.730 2.741 2.746 2.762 2.806 + 39 B3u 40 B2u 24 B1u 20 Au 36 B1g 40 B3u 23 B2g 21 Au + 2.817 2.827 2.846 2.861 2.863 2.883 2.899 2.901 + 23 B3g 42 Ag 37 B1g 43 Ag 41 B3u 22 Au 41 B2u 25 B1u + 2.951 2.957 3.014 3.066 3.096 3.098 3.120 3.126 + 38 B1g 44 Ag 39 B1g 42 B3u 42 B2u 45 Ag 46 Ag 23 Au + 3.127 3.161 3.169 3.202 3.216 3.227 3.248 3.275 + 43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 41 B1g + 3.283 3.314 3.415 3.421 3.501 3.526 3.541 3.548 + 44 B3u 44 B2u 45 B3u 25 B2g 27 B1u 48 Ag 25 B3g 42 B1g + 3.575 3.625 3.636 3.644 3.659 3.663 3.675 3.698 + 45 B2u 24 Au 46 B3u 49 Ag 26 B2g 26 B3g 46 B2u 47 B3u + 3.720 3.811 3.811 3.826 3.843 3.878 3.909 3.920 + 43 B1g 27 B2g 25 Au 47 B2u 27 B3g 44 B1g 28 B1u 48 B2u + 3.922 3.986 3.999 4.021 4.032 4.049 4.063 4.069 + 29 B1u 50 Ag 48 B3u 49 B3u 49 B2u 51 Ag 45 B1g 50 B2u + 4.136 4.166 4.179 4.227 4.248 4.258 4.279 4.343 + 26 Au 46 B1g 50 B3u 28 B2g 47 B1g 28 B3g 29 B2g 29 B3g + 4.348 4.386 4.398 4.425 4.448 4.497 4.502 4.537 + 27 Au 52 Ag 48 B1g 51 B2u 51 B3u 28 Au 30 B1u 53 Ag + 4.592 4.650 4.660 4.674 4.702 4.707 4.713 4.865 + 30 B3g 29 Au 30 B2g 54 Ag 52 B2u 49 B1g 52 B3u 53 B2u + 4.920 4.944 5.001 5.071 5.073 5.085 5.201 5.280 + 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u 51 B1g 55 B3u + 5.293 5.384 5.418 5.584 5.692 5.698 5.785 5.815 + 52 B1g 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u + 5.867 5.897 5.967 6.007 6.029 6.045 6.160 6.168 + 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 32 B3g 59 Ag + 6.183 6.188 6.208 6.245 6.282 6.327 6.360 6.365 + 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 60 Ag 33 B2g + 6.419 6.427 6.467 6.491 6.492 6.507 6.512 6.558 + 36 B1u 33 B3g 34 B2g 32 Au 57 B2u 58 B2u 61 Ag 55 B1g + 6.576 6.607 6.613 6.625 6.646 6.669 6.701 6.705 + 34 B3g 37 B1u 59 B3u 62 Ag 35 B2g 56 B1g 33 Au 59 B2u + 6.711 6.745 6.764 6.772 6.776 6.820 6.825 6.833 + 38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag 36 B3g 34 Au + 6.859 6.886 6.908 6.917 6.975 6.986 6.996 7.042 + 57 B1g 39 B1u 37 B2g 61 B3u 37 B3g 64 Ag 61 B2u 62 B3u + 7.051 7.053 7.085 7.121 7.128 7.179 7.181 7.225 + 65 Ag 58 B1g 62 B2u 35 Au 66 Ag 63 B3u 63 B2u 64 B3u + 7.243 7.281 7.297 7.334 7.382 7.445 7.483 7.496 + 59 B1g 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g 61 B1g 36 Au + 7.542 7.583 7.587 7.621 7.648 7.683 7.701 7.782 + 67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g + 7.827 7.836 7.897 7.899 7.916 7.968 7.984 8.035 + 66 B3u 65 B2u 68 Ag 38 Au 62 B1g 63 B1g 66 B2u 67 B2u + 8.080 8.120 8.150 8.155 8.251 8.260 8.294 8.345 + 39 Au 41 B2g 67 B3u 69 Ag 68 B2u 42 B1u 64 B1g 68 B3u + 8.353 8.450 8.493 8.503 8.551 8.594 8.602 8.649 + 40 Au 41 B3g 65 B1g 70 Ag 43 B1u 71 Ag 69 B3u 42 B3g + 8.669 8.750 8.775 8.776 8.815 8.891 8.941 9.032 + 42 B2g 41 Au 43 B2g 69 B2u 66 B1g 42 Au 67 B1g 72 Ag + 9.039 9.042 9.118 9.154 9.157 9.250 9.250 9.284 + 70 B3u 70 B2u 68 B1g 43 B3g 71 B3u 71 B2u 44 B1u 69 B1g + 9.329 9.458 9.514 9.535 9.539 9.542 9.562 9.595 + 73 Ag 44 B2g 72 B3u 43 Au 74 Ag 72 B2u 70 B1g 44 B3g + 9.663 9.694 9.703 9.767 9.800 9.841 9.944 9.956 + 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g + 9.999 10.112 10.131 10.183 10.203 10.277 10.282 10.386 + 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u + 10.586 10.656 10.674 10.761 10.771 10.818 10.829 11.007 + 46 B2g 46 B3g 75 B2u 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag + 11.189 11.314 11.411 11.505 11.712 11.713 11.779 12.623 + 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g + 12.857 13.361 13.492 14.238 26.155 26.319 26.424 26.649 + 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u + + Beta MOs, Unrestricted + -- Occupied -- +-11.243 -11.242 -11.241 -11.241 -1.140 -0.891 -0.805 -0.695 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.692 -0.556 -0.535 -0.452 -0.382 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + 0.028 0.032 0.032 0.044 0.046 0.077 0.082 0.085 + 5 Ag 4 B3u 4 B2u 3 B1g 1 B2g 1 B3g 2 B1u 6 Ag + 0.097 0.098 0.100 0.108 0.114 0.119 0.120 0.120 + 5 B3u 5 B2u 7 Ag 2 B2g 1 Au 6 B3u 6 B2u 4 B1g + 0.123 0.140 0.141 0.190 0.208 0.224 0.233 0.235 + 8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 3 B1u + 0.237 0.244 0.249 0.256 0.264 0.265 0.278 0.283 + 8 B2u 10 Ag 6 B1g 2 Au 7 B1g 11 Ag 9 B3u 9 B2u + 0.284 0.286 0.295 0.308 0.314 0.319 0.328 0.355 + 4 B1u 3 B2g 3 B3g 4 B2g 4 B3g 8 B1g 12 Ag 10 B3u + 0.357 0.368 0.369 0.375 0.383 0.387 0.395 0.397 + 10 B2u 5 B1u 13 Ag 11 B3u 3 Au 14 Ag 11 B2u 12 B3u + 0.409 0.414 0.421 0.424 0.428 0.434 0.446 0.470 + 4 Au 5 Au 5 B3g 13 B3u 5 B2g 12 B2u 9 B1g 10 B1g + 0.472 0.479 0.482 0.487 0.503 0.510 0.513 0.534 + 13 B2u 11 B1g 14 B3u 12 B1g 6 B1u 14 B2u 13 B1g 15 Ag + 0.547 0.575 0.592 0.592 0.603 0.634 0.656 0.663 + 16 Ag 15 B3u 17 Ag 15 B2u 6 B2g 6 B3g 16 B3u 7 B1u + 0.684 0.688 0.697 0.699 0.702 0.703 0.731 0.741 + 7 B3g 7 B2g 18 Ag 14 B1g 6 Au 8 B1u 15 B1g 19 Ag + 0.743 0.746 0.753 0.762 0.768 0.796 0.799 0.799 + 16 B2u 17 B3u 8 B2g 8 B3g 17 B2u 16 B1g 18 B3u 20 Ag + 0.815 0.822 0.830 0.844 0.846 0.849 0.854 0.855 + 21 Ag 18 B2u 9 B1u 10 B1u 19 B3u 19 B2u 7 Au 22 Ag + 0.875 0.894 0.932 0.950 0.958 0.961 0.968 0.970 + 17 B1g 8 Au 20 B3u 20 B2u 9 B3g 21 B3u 21 B2u 9 B2g + 0.988 0.989 1.011 1.014 1.030 1.036 1.066 1.080 + 10 B2g 10 B3g 11 B1u 18 B1g 23 Ag 19 B1g 22 B3u 22 B2u + 1.107 1.108 1.121 1.141 1.151 1.174 1.176 1.176 + 9 Au 20 B1g 24 Ag 25 Ag 23 B2u 23 B3u 21 B1g 10 Au + 1.191 1.210 1.226 1.242 1.250 1.263 1.266 1.271 + 24 B3u 11 B2g 11 B3g 12 B1u 24 B2u 22 B1g 26 Ag 13 B1u + 1.276 1.295 1.299 1.321 1.351 1.352 1.355 1.355 + 11 Au 12 B2g 25 B3u 25 B2u 14 B1u 23 B1g 12 B3g 27 Ag + 1.389 1.411 1.423 1.431 1.444 1.481 1.518 1.519 + 28 Ag 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u + 1.533 1.541 1.545 1.615 1.618 1.631 1.638 1.640 + 27 B2u 14 B3g 14 B2g 25 B1g 29 Ag 28 B3u 13 Au 28 B2u + 1.658 1.679 1.695 1.702 1.750 1.757 1.784 1.795 + 30 Ag 15 B1u 29 B3u 14 Au 26 B1g 29 B2u 27 B1g 31 Ag + 1.803 1.823 1.824 1.833 1.873 1.877 1.883 1.885 + 30 B3u 28 B1g 30 B2u 16 B1u 17 B1u 29 B1g 15 B2g 15 B3g + 1.890 1.905 1.933 1.995 1.998 2.016 2.027 2.037 + 31 B2u 32 Ag 31 B3u 32 B2u 33 Ag 16 B2g 16 B3g 32 B3u + 2.052 2.057 2.076 2.084 2.088 2.096 2.102 2.117 + 34 Ag 17 B2g 18 B1u 17 B3g 35 Ag 30 B1g 15 Au 31 B1g + 2.117 2.139 2.143 2.147 2.164 2.172 2.177 2.213 + 33 B3u 16 Au 19 B1u 36 Ag 33 B2u 32 B1g 37 Ag 18 B3g + 2.231 2.252 2.253 2.259 2.304 2.306 2.315 2.319 + 17 Au 20 B1u 38 Ag 18 B2g 34 B3u 19 B3g 39 Ag 34 B2u + 2.324 2.340 2.367 2.380 2.390 2.394 2.425 2.442 + 35 B3u 35 B2u 36 B3u 21 B1u 19 B2g 36 B2u 33 B1g 22 B1u + 2.447 2.450 2.451 2.458 2.470 2.475 2.485 2.509 + 20 B2g 37 B2u 37 B3u 40 Ag 23 B1u 21 B2g 20 B3g 21 B3g + 2.528 2.535 2.541 2.545 2.587 2.609 2.614 2.626 + 18 Au 38 B3u 22 B2g 34 B1g 38 B2u 19 Au 39 B2u 22 B3g + 2.631 2.679 2.686 2.709 2.713 2.739 2.748 2.754 + 41 Ag 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 36 B1g 40 B3u + 2.773 2.823 2.826 2.832 2.851 2.870 2.877 2.895 + 23 B2g 21 Au 23 B3g 42 Ag 37 B1g 43 Ag 41 B3u 22 Au + 2.905 2.912 2.957 2.967 3.017 3.074 3.102 3.102 + 41 B2u 25 B1u 38 B1g 44 Ag 39 B1g 42 B3u 42 B2u 45 Ag + 3.124 3.131 3.134 3.165 3.175 3.215 3.220 3.233 + 46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g + 3.254 3.280 3.291 3.322 3.419 3.431 3.516 3.531 + 24 B3g 41 B1g 44 B3u 44 B2u 45 B3u 25 B2g 27 B1u 48 Ag + 3.552 3.560 3.581 3.631 3.640 3.648 3.675 3.677 + 25 B3g 42 B1g 45 B2u 24 Au 46 B3u 49 Ag 26 B3g 26 B2g + 3.680 3.704 3.725 3.818 3.826 3.837 3.857 3.884 + 46 B2u 47 B3u 43 B1g 25 Au 27 B2g 47 B2u 27 B3g 44 B1g + 3.916 3.924 3.929 3.989 4.005 4.024 4.035 4.052 + 28 B1u 48 B2u 29 B1u 50 Ag 48 B3u 49 B3u 49 B2u 51 Ag + 4.071 4.075 4.157 4.171 4.184 4.233 4.256 4.272 + 45 B1g 50 B2u 26 Au 46 B1g 50 B3u 28 B2g 47 B1g 28 B3g + 4.289 4.350 4.359 4.394 4.402 4.429 4.452 4.508 + 29 B2g 29 B3g 27 Au 52 Ag 48 B1g 51 B2u 51 B3u 28 Au + 4.511 4.542 4.601 4.661 4.668 4.682 4.704 4.712 + 30 B1u 53 Ag 30 B3g 29 Au 30 B2g 54 Ag 52 B2u 49 B1g + 4.715 4.868 4.922 4.947 5.007 5.078 5.086 5.097 + 52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u + 5.203 5.285 5.298 5.388 5.421 5.588 5.705 5.707 + 51 B1g 55 B3u 52 B1g 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag + 5.798 5.824 5.876 5.906 5.983 6.018 6.043 6.061 + 57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g + 6.172 6.176 6.194 6.199 6.220 6.261 6.289 6.337 + 32 B3g 59 Ag 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u + 6.366 6.375 6.439 6.446 6.492 6.500 6.508 6.517 + 60 Ag 33 B2g 36 B1u 33 B3g 34 B2g 57 B2u 32 Au 58 B2u + 6.524 6.567 6.593 6.620 6.627 6.635 6.655 6.678 + 61 Ag 55 B1g 34 B3g 37 B1u 59 B3u 62 Ag 35 B2g 56 B1g + 6.713 6.718 6.724 6.756 6.772 6.783 6.786 6.828 + 59 B2u 38 B1u 33 Au 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag + 6.833 6.836 6.869 6.903 6.917 6.923 6.981 6.995 + 36 B3g 34 Au 57 B1g 39 B1u 37 B2g 61 B3u 37 B3g 64 Ag + 7.005 7.051 7.056 7.059 7.093 7.130 7.132 7.186 + 61 B2u 62 B3u 65 Ag 58 B1g 62 B2u 35 Au 66 Ag 63 B3u + 7.189 7.236 7.253 7.291 7.309 7.348 7.390 7.458 + 63 B2u 64 B3u 59 B1g 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g + 7.495 7.509 7.546 7.597 7.599 7.635 7.663 7.687 + 61 B1g 36 Au 67 Ag 64 B2u 41 B1u 40 B2g 39 B3g 65 B3u + 7.710 7.797 7.830 7.841 7.900 7.911 7.921 7.977 + 37 Au 40 B3g 66 B3u 65 B2u 68 Ag 38 Au 62 B1g 63 B1g + 7.989 8.037 8.093 8.133 8.153 8.158 8.253 8.268 + 66 B2u 67 B2u 39 Au 41 B2g 67 B3u 69 Ag 68 B2u 42 B1u + 8.297 8.346 8.363 8.456 8.497 8.504 8.552 8.594 + 64 B1g 68 B3u 40 Au 41 B3g 65 B1g 70 Ag 43 B1u 71 Ag + 8.605 8.651 8.670 8.753 8.778 8.783 8.818 8.902 + 69 B3u 42 B3g 42 B2g 41 Au 69 B2u 43 B2g 66 B1g 42 Au + 8.943 9.035 9.040 9.044 9.122 9.158 9.163 9.250 + 67 B1g 72 Ag 70 B3u 70 B2u 68 B1g 71 B3u 43 B3g 44 B1u + 9.250 9.285 9.330 9.458 9.515 9.538 9.541 9.542 + 71 B2u 69 B1g 73 Ag 44 B2g 72 B3u 43 Au 74 Ag 72 B2u + 9.563 9.598 9.664 9.696 9.705 9.773 9.801 9.842 + 70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g + 9.948 9.958 10.000 10.115 10.132 10.188 10.203 10.279 + 74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u + 10.284 10.385 10.591 10.661 10.675 10.761 10.771 10.820 + 73 B1g 75 B3u 46 B2g 46 B3g 75 B2u 76 B3u 76 B2u 77 Ag + 10.828 11.008 11.191 11.314 11.412 11.510 11.714 11.714 + 74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u + 11.780 12.624 12.857 13.361 13.493 14.239 26.162 26.325 + 78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u + 26.430 26.656 + 79 B1g 80 B3u + +-------------------------------------------------------------------------------- + HF Summary +-------------------------------------------------------------------------------- + Energy: -153.6778601363 a.u. + Dip. moment [a.u.]: [ 0.000000, -0.000000, -0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 101.840382, 84.992596, 20.747863] + Total [a.u.]: 207.580841 +-------------------------------------------------------------------------------- + +-------------------------------------------------------------------------------- + MP(2) Summary +-------------------------------------------------------------------------------- + MP energy contribution: -0.7691395495 a.u. + Total energy: -154.4469996858 a.u. + Dip. moment [a.u.]: [ 0.000000, -0.000000, 0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 101.739333, 84.720857, 20.320490] + Total [a.u.]: 206.780680 +-------------------------------------------------------------------------------- + Starting Davidson for excited states of irrep Ag ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.970e-01 5.628e-01 0.1930 n n Guess. + 1 4 0 3.357e-01 6.292e-01 0.0347 n n + 2 6 0 1.641e-01 3.229e-01 0.0117 n n + 3 8 0 5.992e-02 1.182e-01 0.0085 n n + 4 10 0 2.023e-02 4.034e-02 0.0084 n n + 5 4 0 1.194e-02 2.386e-02 0.0084 n n Subspace collapsed. + 6 6 0 4.357e-03 8.708e-03 0.0084 n n + 7 8 0 8.869e-04 1.772e-03 0.0084 n n + 8 10 0 5.015e-04 1.003e-03 0.0084 n n + 9 4 0 1.811e-04 3.621e-04 0.0084 n n Subspace collapsed. + 10 6 0 1.161e-04 2.322e-04 0.0084 n n + 11 8 1 2.834e-05 5.667e-05 0.0084 y n + 12 10 1 1.285e-05 2.569e-05 0.0084 y n + 13 4 1 5.731e-06 1.146e-05 0.0084 y n Subspace collapsed. + 14 6 1 2.415e-06 4.830e-06 0.0084 y n + 15 8 1 5.800e-07 1.160e-06 0.0084 y n + 16 10 2 3.366e-07 6.732e-07 0.0084 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.0084 a.u. (converged) + State 1: excitation energy = 0.0656 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B1g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.647e-01 6.260e-01 0.1002 n n Guess. + 1 4 0 9.241e-02 1.443e-01 -0.0386 n n + 2 6 0 3.215e-02 4.658e-02 -0.0467 n n + 3 8 0 1.473e-01 2.941e-01 -0.0482 n n + 4 10 0 4.332e-02 8.656e-02 -0.0483 n n + 5 4 0 2.660e-02 5.315e-02 -0.0483 n n Subspace collapsed. + 6 6 0 1.383e-02 2.766e-02 -0.0483 n n + 7 8 0 4.862e-03 9.723e-03 -0.0483 n n + 8 10 0 1.691e-03 3.382e-03 -0.0483 n n + 9 4 0 7.316e-04 1.463e-03 -0.0483 n n Subspace collapsed. + 10 6 0 4.131e-04 8.263e-04 -0.0483 n n + 11 8 0 2.646e-04 5.291e-04 -0.0483 n n + 12 10 1 1.436e-04 2.873e-04 -0.0483 y n + 13 4 1 4.130e-05 8.260e-05 -0.0483 y n Subspace collapsed. + 14 6 1 3.628e-05 7.255e-05 -0.0483 y n + 15 8 1 1.363e-05 2.727e-05 -0.0483 y n + 16 10 1 6.825e-06 1.365e-05 -0.0483 y n + 17 4 1 2.600e-06 5.201e-06 -0.0483 y n Subspace collapsed. + 18 6 1 1.733e-06 3.465e-06 -0.0483 y n + 19 8 1 1.052e-06 2.104e-06 -0.0483 y n + 20 10 2 4.952e-07 9.903e-07 -0.0483 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0483 a.u. (converged) + State 1: excitation energy = 0.1038 a.u. (converged) + ------------------------------------------------------------ + + +-------------------------------------------------------------------------------- + Excited State Summary +-------------------------------------------------------------------------------- + Performing a spin-flip ADC calculation +-------------------------------------------------------------------------------- + + Excited state 1 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Ag R^2 = 7.93090e-11 + + Total energy: -154.4953400217 a.u. + Excitation energy: -1.315407 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 = 0.9548, V2^2 = 0.0452 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 1 (B2g) B 0.8487 + 1 (B3g) A 2 (B2g) B -0.3811 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 2 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1g R^2 = 3.60290e-09 + + Total energy: -154.4386053000 a.u. + Excitation energy: 0.228423 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 = 0.9533, V2^2 = 0.0467 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B2g) B 0.6090 + 1 (B3g) A 2 (B3g) B 0.5281 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 3 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1g R^2 = 6.73211e-07 + + Total energy: -154.3813965341 a.u. + Excitation energy: 1.785153 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 = 0.9411, V2^2 = 0.0589 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B2g) B -0.6200 + 1 (B3g) A 2 (B3g) B 0.5092 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 4 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) Ag R^2 = 9.90321e-07 + + Total energy: -154.3431893404 a.u. + Excitation energy: 2.824823 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 = 0.9272, V2^2 = 0.0728 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 2 (B3g) B 0.7117 + 1 (B2g) A 1 (B3g) B 0.5455 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + +-------------------------------------------------------------------------------- + Time of ADC calculation: CPU 31470.63 s wall 304354.68 s +================================================================================ + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-11.253 -11.253 -11.252 -11.251 -1.187 -0.948 -0.854 -0.719 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.707 -0.566 -0.565 -0.551 -0.464 -0.344 -0.241 + 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.027 0.031 0.032 0.044 0.078 0.085 0.094 0.095 + 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 2 B2g 2 B3g + 0.096 0.097 0.099 0.108 0.119 0.119 0.119 0.121 + 5 B3u 5 B2u 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag + 0.141 0.167 0.188 0.204 0.217 0.228 0.230 0.234 + 5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 3 B1u 8 B2u + 0.243 0.245 0.263 0.263 0.271 0.274 0.276 0.278 + 10 Ag 6 B1g 11 Ag 7 B1g 3 B2g 4 B1u 9 B3u 3 B3g + 0.282 0.300 0.303 0.318 0.325 0.332 0.348 0.356 + 9 B2u 4 B3g 4 B2g 8 B1g 12 Ag 3 Au 10 B3u 10 B2u + 0.358 0.364 0.368 0.385 0.391 0.393 0.394 0.412 + 5 B1u 11 B3u 13 Ag 14 Ag 4 Au 12 B3u 11 B2u 5 Au + 0.416 0.419 0.422 0.427 0.432 0.457 0.467 0.479 + 5 B3g 13 B3u 5 B2g 12 B2u 9 B1g 13 B2u 10 B1g 11 B1g + 0.481 0.483 0.487 0.507 0.509 0.531 0.545 0.567 + 14 B3u 12 B1g 6 B1u 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u + 0.581 0.584 0.587 0.605 0.650 0.650 0.666 0.670 + 6 B2g 15 B2u 17 Ag 6 B3g 7 B1u 16 B3u 6 Au 8 B1u + 0.674 0.681 0.686 0.692 0.725 0.737 0.740 0.743 + 7 B3g 7 B2g 14 B1g 18 Ag 15 B1g 19 Ag 16 B2u 17 B3u + 0.745 0.756 0.756 0.785 0.788 0.794 0.811 0.814 + 8 B2g 17 B2u 8 B3g 16 B1g 18 B3u 20 Ag 21 Ag 18 B2u + 0.814 0.836 0.843 0.844 0.848 0.853 0.865 0.890 + 9 B1u 10 B1u 19 B3u 19 B2u 7 Au 22 Ag 17 B1g 8 Au + 0.930 0.943 0.947 0.953 0.959 0.966 0.981 0.982 + 20 B3u 9 B3g 20 B2u 9 B2g 21 B3u 21 B2u 10 B2g 10 B3g + 0.996 1.012 1.025 1.035 1.062 1.077 1.097 1.102 + 11 B1u 18 B1g 23 Ag 19 B1g 22 B3u 22 B2u 20 B1g 9 Au + 1.114 1.137 1.146 1.166 1.168 1.170 1.183 1.185 + 24 Ag 25 Ag 23 B2u 10 Au 21 B1g 23 B3u 11 B2g 24 B3u + 1.193 1.220 1.244 1.260 1.260 1.263 1.264 1.286 + 11 B3g 12 B1u 24 B2u 22 B1g 11 Au 26 Ag 13 B1u 12 B2g + 1.287 1.310 1.334 1.346 1.348 1.349 1.378 1.394 + 25 B3u 25 B2u 14 B1u 12 B3g 23 B1g 27 Ag 28 Ag 13 B3g + 1.412 1.417 1.434 1.474 1.509 1.514 1.531 1.533 + 13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 27 B2u 14 B3g + 1.534 1.605 1.613 1.627 1.627 1.638 1.654 1.655 + 14 B2g 25 B1g 29 Ag 13 Au 28 B3u 28 B2u 30 Ag 15 B1u + 1.692 1.693 1.750 1.754 1.783 1.791 1.801 1.813 + 29 B3u 14 Au 26 B1g 29 B2u 27 B1g 31 Ag 30 B3u 30 B2u + 1.820 1.822 1.863 1.874 1.877 1.883 1.887 1.896 + 28 B1g 16 B1u 17 B1u 29 B1g 15 B2g 15 B3g 31 B2u 32 Ag + 1.926 1.995 1.996 2.002 2.022 2.034 2.040 2.053 + 31 B3u 32 B2u 33 Ag 16 B2g 16 B3g 32 B3u 34 Ag 17 B2g + 2.070 2.077 2.086 2.093 2.096 2.114 2.115 2.128 + 18 B1u 17 B3g 35 Ag 30 B1g 15 Au 33 B3u 31 B1g 16 Au + 2.131 2.137 2.160 2.167 2.172 2.197 2.227 2.236 + 19 B1u 36 Ag 33 B2u 32 B1g 37 Ag 18 B3g 17 Au 20 B1u + 2.245 2.251 2.282 2.294 2.308 2.313 2.318 2.334 + 18 B2g 38 Ag 19 B3g 34 B3u 39 Ag 34 B2u 35 B3u 35 B2u + 2.363 2.363 2.363 2.389 2.419 2.427 2.427 2.440 + 21 B1u 36 B3u 19 B2g 36 B2u 33 B1g 20 B2g 22 B1u 37 B2u + 2.442 2.450 2.458 2.462 2.467 2.493 2.504 2.526 + 37 B3u 40 Ag 23 B1u 21 B2g 20 B3g 21 B3g 18 Au 38 B3u + 2.533 2.540 2.581 2.595 2.607 2.615 2.615 2.665 + 22 B2g 34 B1g 38 B2u 19 Au 39 B2u 22 B3g 41 Ag 35 B1g + 2.679 2.698 2.701 2.730 2.741 2.746 2.762 2.806 + 39 B3u 40 B2u 24 B1u 20 Au 36 B1g 40 B3u 23 B2g 21 Au + 2.817 2.827 2.846 2.861 2.863 2.883 2.899 2.901 + 23 B3g 42 Ag 37 B1g 43 Ag 41 B3u 22 Au 41 B2u 25 B1u + 2.951 2.957 3.014 3.066 3.096 3.098 3.120 3.126 + 38 B1g 44 Ag 39 B1g 42 B3u 42 B2u 45 Ag 46 Ag 23 Au + 3.127 3.161 3.169 3.202 3.216 3.227 3.248 3.275 + 43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 41 B1g + 3.283 3.314 3.415 3.421 3.501 3.526 3.541 3.548 + 44 B3u 44 B2u 45 B3u 25 B2g 27 B1u 48 Ag 25 B3g 42 B1g + 3.575 3.625 3.636 3.644 3.659 3.663 3.675 3.698 + 45 B2u 24 Au 46 B3u 49 Ag 26 B2g 26 B3g 46 B2u 47 B3u + 3.720 3.811 3.811 3.826 3.843 3.878 3.909 3.920 + 43 B1g 27 B2g 25 Au 47 B2u 27 B3g 44 B1g 28 B1u 48 B2u + 3.922 3.986 3.999 4.021 4.032 4.049 4.063 4.069 + 29 B1u 50 Ag 48 B3u 49 B3u 49 B2u 51 Ag 45 B1g 50 B2u + 4.136 4.166 4.179 4.227 4.248 4.258 4.279 4.343 + 26 Au 46 B1g 50 B3u 28 B2g 47 B1g 28 B3g 29 B2g 29 B3g + 4.348 4.386 4.398 4.425 4.448 4.497 4.502 4.537 + 27 Au 52 Ag 48 B1g 51 B2u 51 B3u 28 Au 30 B1u 53 Ag + 4.592 4.650 4.660 4.674 4.702 4.707 4.713 4.865 + 30 B3g 29 Au 30 B2g 54 Ag 52 B2u 49 B1g 52 B3u 53 B2u + 4.920 4.944 5.001 5.071 5.073 5.085 5.201 5.280 + 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u 51 B1g 55 B3u + 5.293 5.384 5.418 5.584 5.692 5.698 5.785 5.815 + 52 B1g 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u + 5.867 5.897 5.967 6.007 6.029 6.045 6.160 6.168 + 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 32 B3g 59 Ag + 6.183 6.188 6.208 6.245 6.282 6.327 6.360 6.365 + 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 60 Ag 33 B2g + 6.419 6.427 6.467 6.491 6.492 6.507 6.512 6.558 + 36 B1u 33 B3g 34 B2g 32 Au 57 B2u 58 B2u 61 Ag 55 B1g + 6.576 6.607 6.613 6.625 6.646 6.669 6.701 6.705 + 34 B3g 37 B1u 59 B3u 62 Ag 35 B2g 56 B1g 33 Au 59 B2u + 6.711 6.745 6.764 6.772 6.776 6.820 6.825 6.833 + 38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag 36 B3g 34 Au + 6.859 6.886 6.908 6.917 6.975 6.986 6.996 7.042 + 57 B1g 39 B1u 37 B2g 61 B3u 37 B3g 64 Ag 61 B2u 62 B3u + 7.051 7.053 7.085 7.121 7.128 7.179 7.181 7.225 + 65 Ag 58 B1g 62 B2u 35 Au 66 Ag 63 B3u 63 B2u 64 B3u + 7.243 7.281 7.297 7.334 7.382 7.445 7.483 7.496 + 59 B1g 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g 61 B1g 36 Au + 7.542 7.583 7.587 7.621 7.648 7.683 7.701 7.782 + 67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g + 7.827 7.836 7.897 7.899 7.916 7.968 7.984 8.035 + 66 B3u 65 B2u 68 Ag 38 Au 62 B1g 63 B1g 66 B2u 67 B2u + 8.080 8.120 8.150 8.155 8.251 8.260 8.294 8.345 + 39 Au 41 B2g 67 B3u 69 Ag 68 B2u 42 B1u 64 B1g 68 B3u + 8.353 8.450 8.493 8.503 8.551 8.594 8.602 8.649 + 40 Au 41 B3g 65 B1g 70 Ag 43 B1u 71 Ag 69 B3u 42 B3g + 8.669 8.750 8.775 8.776 8.815 8.891 8.941 9.032 + 42 B2g 41 Au 43 B2g 69 B2u 66 B1g 42 Au 67 B1g 72 Ag + 9.039 9.042 9.118 9.154 9.157 9.250 9.250 9.284 + 70 B3u 70 B2u 68 B1g 43 B3g 71 B3u 71 B2u 44 B1u 69 B1g + 9.329 9.458 9.514 9.535 9.539 9.542 9.562 9.595 + 73 Ag 44 B2g 72 B3u 43 Au 74 Ag 72 B2u 70 B1g 44 B3g + 9.663 9.694 9.703 9.767 9.800 9.841 9.944 9.956 + 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g + 9.999 10.112 10.131 10.183 10.203 10.277 10.282 10.386 + 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u + 10.586 10.656 10.674 10.761 10.771 10.818 10.829 11.007 + 46 B2g 46 B3g 75 B2u 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag + 11.189 11.314 11.411 11.505 11.712 11.713 11.779 12.623 + 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g + 12.857 13.361 13.492 14.238 26.155 26.319 26.424 26.649 + 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u + + Beta MOs, Unrestricted + -- Occupied -- +-11.243 -11.242 -11.241 -11.241 -1.140 -0.891 -0.805 -0.695 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.692 -0.556 -0.535 -0.452 -0.382 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + 0.028 0.032 0.032 0.044 0.046 0.077 0.082 0.085 + 5 Ag 4 B3u 4 B2u 3 B1g 1 B2g 1 B3g 2 B1u 6 Ag + 0.097 0.098 0.100 0.108 0.114 0.119 0.120 0.120 + 5 B3u 5 B2u 7 Ag 2 B2g 1 Au 6 B3u 6 B2u 4 B1g + 0.123 0.140 0.141 0.190 0.208 0.224 0.233 0.235 + 8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 3 B1u + 0.237 0.244 0.249 0.256 0.264 0.265 0.278 0.283 + 8 B2u 10 Ag 6 B1g 2 Au 7 B1g 11 Ag 9 B3u 9 B2u + 0.284 0.286 0.295 0.308 0.314 0.319 0.328 0.355 + 4 B1u 3 B2g 3 B3g 4 B2g 4 B3g 8 B1g 12 Ag 10 B3u + 0.357 0.368 0.369 0.375 0.383 0.387 0.395 0.397 + 10 B2u 5 B1u 13 Ag 11 B3u 3 Au 14 Ag 11 B2u 12 B3u + 0.409 0.414 0.421 0.424 0.428 0.434 0.446 0.470 + 4 Au 5 Au 5 B3g 13 B3u 5 B2g 12 B2u 9 B1g 10 B1g + 0.472 0.479 0.482 0.487 0.503 0.510 0.513 0.534 + 13 B2u 11 B1g 14 B3u 12 B1g 6 B1u 14 B2u 13 B1g 15 Ag + 0.547 0.575 0.592 0.592 0.603 0.634 0.656 0.663 + 16 Ag 15 B3u 17 Ag 15 B2u 6 B2g 6 B3g 16 B3u 7 B1u + 0.684 0.688 0.697 0.699 0.702 0.703 0.731 0.741 + 7 B3g 7 B2g 18 Ag 14 B1g 6 Au 8 B1u 15 B1g 19 Ag + 0.743 0.746 0.753 0.762 0.768 0.796 0.799 0.799 + 16 B2u 17 B3u 8 B2g 8 B3g 17 B2u 16 B1g 18 B3u 20 Ag + 0.815 0.822 0.830 0.844 0.846 0.849 0.854 0.855 + 21 Ag 18 B2u 9 B1u 10 B1u 19 B3u 19 B2u 7 Au 22 Ag + 0.875 0.894 0.932 0.950 0.958 0.961 0.968 0.970 + 17 B1g 8 Au 20 B3u 20 B2u 9 B3g 21 B3u 21 B2u 9 B2g + 0.988 0.989 1.011 1.014 1.030 1.036 1.066 1.080 + 10 B2g 10 B3g 11 B1u 18 B1g 23 Ag 19 B1g 22 B3u 22 B2u + 1.107 1.108 1.121 1.141 1.151 1.174 1.176 1.176 + 9 Au 20 B1g 24 Ag 25 Ag 23 B2u 23 B3u 21 B1g 10 Au + 1.191 1.210 1.226 1.242 1.250 1.263 1.266 1.271 + 24 B3u 11 B2g 11 B3g 12 B1u 24 B2u 22 B1g 26 Ag 13 B1u + 1.276 1.295 1.299 1.321 1.351 1.352 1.355 1.355 + 11 Au 12 B2g 25 B3u 25 B2u 14 B1u 23 B1g 12 B3g 27 Ag + 1.389 1.411 1.423 1.431 1.444 1.481 1.518 1.519 + 28 Ag 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u + 1.533 1.541 1.545 1.615 1.618 1.631 1.638 1.640 + 27 B2u 14 B3g 14 B2g 25 B1g 29 Ag 28 B3u 13 Au 28 B2u + 1.658 1.679 1.695 1.702 1.750 1.757 1.784 1.795 + 30 Ag 15 B1u 29 B3u 14 Au 26 B1g 29 B2u 27 B1g 31 Ag + 1.803 1.823 1.824 1.833 1.873 1.877 1.883 1.885 + 30 B3u 28 B1g 30 B2u 16 B1u 17 B1u 29 B1g 15 B2g 15 B3g + 1.890 1.905 1.933 1.995 1.998 2.016 2.027 2.037 + 31 B2u 32 Ag 31 B3u 32 B2u 33 Ag 16 B2g 16 B3g 32 B3u + 2.052 2.057 2.076 2.084 2.088 2.096 2.102 2.117 + 34 Ag 17 B2g 18 B1u 17 B3g 35 Ag 30 B1g 15 Au 31 B1g + 2.117 2.139 2.143 2.147 2.164 2.172 2.177 2.213 + 33 B3u 16 Au 19 B1u 36 Ag 33 B2u 32 B1g 37 Ag 18 B3g + 2.231 2.252 2.253 2.259 2.304 2.306 2.315 2.319 + 17 Au 20 B1u 38 Ag 18 B2g 34 B3u 19 B3g 39 Ag 34 B2u + 2.324 2.340 2.367 2.380 2.390 2.394 2.425 2.442 + 35 B3u 35 B2u 36 B3u 21 B1u 19 B2g 36 B2u 33 B1g 22 B1u + 2.447 2.450 2.451 2.458 2.470 2.475 2.485 2.509 + 20 B2g 37 B2u 37 B3u 40 Ag 23 B1u 21 B2g 20 B3g 21 B3g + 2.528 2.535 2.541 2.545 2.587 2.609 2.614 2.626 + 18 Au 38 B3u 22 B2g 34 B1g 38 B2u 19 Au 39 B2u 22 B3g + 2.631 2.679 2.686 2.709 2.713 2.739 2.748 2.754 + 41 Ag 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 36 B1g 40 B3u + 2.773 2.823 2.826 2.832 2.851 2.870 2.877 2.895 + 23 B2g 21 Au 23 B3g 42 Ag 37 B1g 43 Ag 41 B3u 22 Au + 2.905 2.912 2.957 2.967 3.017 3.074 3.102 3.102 + 41 B2u 25 B1u 38 B1g 44 Ag 39 B1g 42 B3u 42 B2u 45 Ag + 3.124 3.131 3.134 3.165 3.175 3.215 3.220 3.233 + 46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g + 3.254 3.280 3.291 3.322 3.419 3.431 3.516 3.531 + 24 B3g 41 B1g 44 B3u 44 B2u 45 B3u 25 B2g 27 B1u 48 Ag + 3.552 3.560 3.581 3.631 3.640 3.648 3.675 3.677 + 25 B3g 42 B1g 45 B2u 24 Au 46 B3u 49 Ag 26 B3g 26 B2g + 3.680 3.704 3.725 3.818 3.826 3.837 3.857 3.884 + 46 B2u 47 B3u 43 B1g 25 Au 27 B2g 47 B2u 27 B3g 44 B1g + 3.916 3.924 3.929 3.989 4.005 4.024 4.035 4.052 + 28 B1u 48 B2u 29 B1u 50 Ag 48 B3u 49 B3u 49 B2u 51 Ag + 4.071 4.075 4.157 4.171 4.184 4.233 4.256 4.272 + 45 B1g 50 B2u 26 Au 46 B1g 50 B3u 28 B2g 47 B1g 28 B3g + 4.289 4.350 4.359 4.394 4.402 4.429 4.452 4.508 + 29 B2g 29 B3g 27 Au 52 Ag 48 B1g 51 B2u 51 B3u 28 Au + 4.511 4.542 4.601 4.661 4.668 4.682 4.704 4.712 + 30 B1u 53 Ag 30 B3g 29 Au 30 B2g 54 Ag 52 B2u 49 B1g + 4.715 4.868 4.922 4.947 5.007 5.078 5.086 5.097 + 52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u + 5.203 5.285 5.298 5.388 5.421 5.588 5.705 5.707 + 51 B1g 55 B3u 52 B1g 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag + 5.798 5.824 5.876 5.906 5.983 6.018 6.043 6.061 + 57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g + 6.172 6.176 6.194 6.199 6.220 6.261 6.289 6.337 + 32 B3g 59 Ag 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u + 6.366 6.375 6.439 6.446 6.492 6.500 6.508 6.517 + 60 Ag 33 B2g 36 B1u 33 B3g 34 B2g 57 B2u 32 Au 58 B2u + 6.524 6.567 6.593 6.620 6.627 6.635 6.655 6.678 + 61 Ag 55 B1g 34 B3g 37 B1u 59 B3u 62 Ag 35 B2g 56 B1g + 6.713 6.718 6.724 6.756 6.772 6.783 6.786 6.828 + 59 B2u 38 B1u 33 Au 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag + 6.833 6.836 6.869 6.903 6.917 6.923 6.981 6.995 + 36 B3g 34 Au 57 B1g 39 B1u 37 B2g 61 B3u 37 B3g 64 Ag + 7.005 7.051 7.056 7.059 7.093 7.130 7.132 7.186 + 61 B2u 62 B3u 65 Ag 58 B1g 62 B2u 35 Au 66 Ag 63 B3u + 7.189 7.236 7.253 7.291 7.309 7.348 7.390 7.458 + 63 B2u 64 B3u 59 B1g 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g + 7.495 7.509 7.546 7.597 7.599 7.635 7.663 7.687 + 61 B1g 36 Au 67 Ag 64 B2u 41 B1u 40 B2g 39 B3g 65 B3u + 7.710 7.797 7.830 7.841 7.900 7.911 7.921 7.977 + 37 Au 40 B3g 66 B3u 65 B2u 68 Ag 38 Au 62 B1g 63 B1g + 7.989 8.037 8.093 8.133 8.153 8.158 8.253 8.268 + 66 B2u 67 B2u 39 Au 41 B2g 67 B3u 69 Ag 68 B2u 42 B1u + 8.297 8.346 8.363 8.456 8.497 8.504 8.552 8.594 + 64 B1g 68 B3u 40 Au 41 B3g 65 B1g 70 Ag 43 B1u 71 Ag + 8.605 8.651 8.670 8.753 8.778 8.783 8.818 8.902 + 69 B3u 42 B3g 42 B2g 41 Au 69 B2u 43 B2g 66 B1g 42 Au + 8.943 9.035 9.040 9.044 9.122 9.158 9.163 9.250 + 67 B1g 72 Ag 70 B3u 70 B2u 68 B1g 71 B3u 43 B3g 44 B1u + 9.250 9.285 9.330 9.458 9.515 9.538 9.541 9.542 + 71 B2u 69 B1g 73 Ag 44 B2g 72 B3u 43 Au 74 Ag 72 B2u + 9.563 9.598 9.664 9.696 9.705 9.773 9.801 9.842 + 70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g + 9.948 9.958 10.000 10.115 10.132 10.188 10.203 10.279 + 74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u + 10.284 10.385 10.591 10.661 10.675 10.761 10.771 10.820 + 73 B1g 75 B3u 46 B2g 46 B3g 75 B2u 76 B3u 76 B2u 77 Ag + 10.828 11.008 11.191 11.314 11.412 11.510 11.714 11.714 + 74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u + 11.780 12.624 12.857 13.361 13.493 14.239 26.162 26.325 + 78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u + 26.430 26.656 + 79 B1g 80 B3u + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.628547 0.538156 + 2 C -0.628547 0.538156 + 3 C -0.628547 0.538156 + 4 C -0.628547 0.538156 + 5 H 0.628547 -0.038156 + 6 H 0.628547 -0.038156 + 7 H 0.628547 -0.038156 + 8 H 0.628547 -0.038156 + -------------------------------------------------------- + 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 -20.6967 XY -0.0000 YY -22.7377 + XZ 0.0000 YZ 0.0000 ZZ -27.9066 + 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 -133.4632 XXXY 0.0000 XXYY -32.1813 + XYYY -0.0000 YYYY -116.3453 XXXZ -0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -32.9789 XYZZ 0.0000 YYZZ -30.4983 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -36.8771 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\SunFeb710:51:322021SunFeb710:51:322021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\HF=-153.67786\\@ + + Total job time: 305311.41s(wall), 32425.90s(cpu) + Sun Feb 7 10:51:32 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 index a83c5a6..6a0e574 100755 --- a/SF-ADC/sf-adc2/q_chem +++ b/SF-ADC/sf-adc2/q_chem @@ -1,10 +1,10 @@ #!/bin/bash -#SBATCH --job-name=cbutadiene +#SBATCH --job-name=SF-ADC2 #SBATCH --nodes=1 #SBATCH -n 8 #SBATCH -p q-chem #g09 cbutadiene_opt.com -qchem AVTZ/CBD_sf_adc2_avtz.inp AVTZ/CBD_sf_adc2_avtz.log +qchem AVQZ/CBD_sf_adc2_avqz.inp AVQZ/CBD_sf_adc2_avqz.log diff --git a/SF-ADC/sf-adc3/AVQZ/CBD_sf_adc3_avqz.inp b/SF-ADC/sf-adc3/AVQZ/CBD_sf_adc3_avqz.inp new file mode 100644 index 0000000..390815d --- /dev/null +++ b/SF-ADC/sf-adc3/AVQZ/CBD_sf_adc3_avqz.inp @@ -0,0 +1,28 @@ +$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 = aug-cc-pVQZ +MEM_TOTAL = 4000 +MEM_STATIC = 100 +SF_STATES = [2,2,0,0,0,0,0,0] +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +$end diff --git a/SF-ADC/sf-adc3/q_chem b/SF-ADC/sf-adc3/q_chem index b3bfebe..cbaf067 100755 --- a/SF-ADC/sf-adc3/q_chem +++ b/SF-ADC/sf-adc3/q_chem @@ -6,6 +6,6 @@ #g09 cbutadiene_opt.com -qchem AVTZ/CBD_sf_adc3_avtz.inp AVTZ/CBD_sf_adc3_avtz.log +qchem AVQZ/CBD_sf_adc3_avqz.inp AVQZ/CBD_sf_adc3_avqz.log diff --git a/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.log b/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.log index 325202f..ed35d12 100644 --- a/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.log +++ b/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.log @@ -665,3 +665,30 @@ $end 81 -153.5694152117 1.18e-05 82 -153.5691783726 1.24e-05 83 -153.5693913557 1.17e-05 + 84 -153.5694451722 1.11e-05 + 85 -153.5693255280 1.20e-05 + 86 -153.5694957179 1.17e-05 + 87 -153.5712286736 7.98e-06 + 88 -153.5717780790 9.13e-06 + 89 -153.5699151117 1.04e-05 + 90 -153.5697857749 9.83e-06 + 91 -153.5697187803 9.18e-06 + 92 -153.5695540265 9.89e-06 + 93 -153.5699317231 9.54e-06 + 94 -153.5699202782 1.09e-05 + 95 -153.5700854139 1.06e-05 + 96 -153.5700163800 1.00e-05 + 97 -153.5700377198 1.03e-05 + 98 -153.5698962300 9.75e-06 + 99 -153.5697685255 9.72e-06 + 100 -153.5698035731 9.70e-06 +gen_scfman_exception: SCF failed to converge + + Q-Chem fatal error occurred in module libgscf/gen_scfman/gen_scfman_main.C, line 183: + + Error in gen_scfman + + + Please submit a crash report at q-chem.com/reporter + +