From 5ce348d995e3b53e7444b43011de0985e9ff4e07 Mon Sep 17 00:00:00 2001 From: EnzoMonino Date: Mon, 29 Mar 2021 07:18:27 +0200 Subject: [PATCH] CBD D4h outputs --- .../6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.log | 948 ++++++++++++++++++ .../AVDZ/CBD_eom_sf_cc2_3_avdz.log | 879 ++++++++++++++++ D4h/spin-flip/EOM-SF-CC_2_3/q_chem | 5 +- .../SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.log | 349 +++++++ 4 files changed, 2179 insertions(+), 2 deletions(-) create mode 100644 D4h/spin-flip/EOM-SF-CC_2_3/6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.log create mode 100644 D4h/spin-flip/EOM-SF-CC_2_3/AVDZ/CBD_eom_sf_cc2_3_avdz.log diff --git a/D4h/spin-flip/EOM-SF-CC_2_3/6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.log b/D4h/spin-flip/EOM-SF-CC_2_3/6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.log new file mode 100644 index 0000000..3d94e04 --- /dev/null +++ b/D4h/spin-flip/EOM-SF-CC_2_3/6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.log @@ -0,0 +1,948 @@ + +Running Job 1 of 1 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp +qchem 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp_21488.0 /mnt/beegfs/tmpdir/qchem21488/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp_21488.0 /mnt/beegfs/tmpdir/qchem21488/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, + S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, + K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, + A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, + A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, + S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, + J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, + J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, + E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, + Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, + Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, + T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, + S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, + S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, + T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, + T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, + M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, + J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, + Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, + Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, + W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, + A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, + T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, + WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, + J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, + P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.2.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). + http://arma.sourceforge.net/ + + Q-Chem begins on Fri Mar 26 07:46:25 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem21488// + 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 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end + +$rem +JOBTYPE = sp +METHOD = eom-cc(2,3) +BASIS = 6-31+G* +SCF_CONVERGENCE = 9 +SF_STATES = [2,2,0,0,0,0,0,0] +PURECART = 1111 +UNRESTRICTED = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.0177020000 -0.0000000000 0.0000000000 + 2 C 0.0000000000 1.0177020000 -0.0000000000 + 3 C -0.0000000000 -1.0177020000 0.0000000000 + 4 C -1.0177020000 0.0000000000 -0.0000000000 + 5 H 2.0924290000 -0.0000000000 0.0000000000 + 6 H 0.0000000000 2.0924290000 -0.0000000000 + 7 H -2.0924290000 0.0000000000 -0.0000000000 + 8 H -0.0000000000 -2.0924290000 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 99.44981958 hartrees + There are 15 alpha and 13 beta electrons + + Q-Chem warning in module forms1/BasisType.C, line 1983: + + You are not using the predefined 5D/6D in this basis set. + + Requested basis set is 6-31+G(d) + There are 28 shells and 80 basis functions + Total 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) 1.439248 + C ( 3) 1.439248 2.035404 + C ( 4) 2.035404 1.439248 1.439248 + H ( 5) 1.074727 2.326795 2.326795 3.110131 + H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141 + H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141 + H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858 + H ( 7) + H ( 8) 2.959141 + + A cutoff of 1.0D-14 yielded 406 shell pairs + There are 3352 function pairs ( 3702 Cartesian) + Smallest overlap matrix eigenvalue = 2.37E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000023 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -155.1157473766 4.26e-02 + 2 -153.6116685752 2.93e-03 + 3 -153.6528956902 7.51e-04 + 4 -153.6562312230 1.18e-04 + 5 -153.6563409599 5.80e-05 + 6 -153.6563678974 2.82e-05 + 7 -153.6563766073 8.92e-06 + 8 -153.6563776254 1.68e-06 + 9 -153.6563776618 2.84e-07 + 10 -153.6563776628 6.39e-08 + 11 -153.6563776628 9.98e-09 + 12 -153.6563776629 1.51e-09 + 13 -153.6563776629 2.65e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 1.16s wall 2.00s + = 2.015622841 + SCF energy in the final basis set = -153.6563776629 + Total energy in the final basis set = -153.6563776629 + +****************************************************** +* 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 -- +-11.252 -11.251 -11.251 -11.250 -1.197 -0.899 -0.899 -0.719 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.709 -0.566 -0.554 -0.520 -0.520 -0.290 -0.290 + 5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.083 0.083 0.086 0.102 0.128 0.139 0.140 0.162 + 4 B3u 4 B2u 6 Ag 7 Ag 2 B1u 3 B1u 2 B1g 2 B2g + 0.162 0.170 0.170 0.173 0.220 0.245 0.248 0.248 + 2 B3g 5 B3u 5 B2u 8 Ag 3 B1g 4 B1u 6 B3u 6 B2u + 0.289 0.347 0.378 0.378 0.396 0.454 0.454 0.524 + 9 Ag 10 Ag 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u 4 B1g + 0.783 0.796 0.881 0.897 0.910 0.910 0.951 0.951 + 5 B1g 12 Ag 13 Ag 5 B1u 3 B2g 3 B3g 9 B3u 9 B2u + 0.967 1.025 1.089 1.129 1.129 1.154 1.237 1.252 + 6 B1u 14 Ag 6 B1g 10 B3u 10 B2u 15 Ag 16 Ag 11 B3u + 1.252 1.487 1.487 1.492 1.544 1.553 1.787 1.787 + 11 B2u 12 B3u 12 B2u 17 Ag 7 B1u 1 Au 4 B2g 4 B3g + 1.887 1.906 2.160 2.277 2.286 2.286 2.477 2.477 + 18 Ag 19 Ag 7 B1g 20 Ag 13 B3u 13 B2u 5 B2g 5 B3g + 2.618 2.726 2.750 2.750 2.985 2.987 2.987 3.288 + 2 Au 8 B1u 14 B3u 14 B2u 21 Ag 15 B2u 15 B3u 8 B1g + 3.415 + 22 Ag + + Beta MOs, Unrestricted + -- Occupied -- +-11.241 -11.240 -11.240 -11.239 -1.148 -0.846 -0.846 -0.696 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.692 -0.536 -0.509 -0.509 -0.380 + 5 Ag 1 B1g 3 B3u 3 B2u 1 B1u + -- Virtual -- + 0.076 0.076 0.085 0.085 0.088 0.103 0.138 0.141 + 1 B2g 1 B3g 4 B3u 4 B2u 6 Ag 7 Ag 2 B1u 2 B1g + 0.171 0.171 0.174 0.180 0.205 0.205 0.220 0.256 + 5 B3u 5 B2u 3 B1u 8 Ag 2 B2g 2 B3g 3 B1g 6 B3u + 0.256 0.293 0.352 0.380 0.404 0.404 0.414 0.462 + 6 B2u 9 Ag 10 Ag 4 B1u 7 B3u 7 B2u 11 Ag 8 B3u + 0.462 0.535 0.791 0.835 0.887 0.954 0.966 0.966 + 8 B2u 4 B1g 5 B1g 12 Ag 13 Ag 5 B1u 9 B3u 9 B2u + 0.977 0.977 1.033 1.044 1.097 1.144 1.144 1.167 + 3 B2g 3 B3g 6 B1u 14 Ag 6 B1g 10 B3u 10 B2u 15 Ag + 1.245 1.269 1.269 1.499 1.499 1.500 1.600 1.625 + 16 Ag 11 B3u 11 B2u 12 B3u 12 B2u 17 Ag 7 B1u 1 Au + 1.844 1.844 1.903 1.913 2.169 2.316 2.316 2.326 + 4 B2g 4 B3g 18 Ag 19 Ag 7 B1g 13 B3u 13 B2u 20 Ag + 2.522 2.522 2.662 2.762 2.762 2.767 3.005 3.005 + 5 B2g 5 B3g 2 Au 14 B3u 14 B2u 8 B1u 15 B3u 15 B2u + 3.018 3.295 3.423 + 21 Ag 8 B1g 22 Ag +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 -11.252 FCORE Ag 1Ag 1 + NA -11.251 FCORE B3u 1B3u 2 + NA -11.251 FCORE B2u 1B2u 3 + NA -11.250 FCORE Ag 2Ag 4 + 0 -1.197 AOCC Ag 3Ag 5 + 1 -0.719 AOCC Ag 4Ag 6 + 2 -0.709 AOCC Ag 5Ag 7 + 3 -0.554 AOCC B1g 1B1g 8 + 4 -0.290 AOCC B2g 1B2g 9 + 5 -0.290 AOCC B3g 1B3g 10 + 6 -0.566 AOCC B1u 1B1u 11 + 7 -0.899 AOCC B2u 2B2u 12 + 8 -0.520 AOCC B2u 3B2u 13 + 9 -0.899 AOCC B3u 2B3u 14 + 10 -0.520 AOCC B3u 3B3u 15 + + 0 0.086 AVIRT Ag 6Ag 16 + 1 0.102 AVIRT Ag 7Ag 17 + 2 0.173 AVIRT Ag 8Ag 18 + 3 0.289 AVIRT Ag 9Ag 19 + 4 0.347 AVIRT Ag 10Ag 20 + 5 0.396 AVIRT Ag 11Ag 21 + 6 0.796 AVIRT Ag 12Ag 22 + 7 0.881 AVIRT Ag 13Ag 23 + 8 1.025 AVIRT Ag 14Ag 24 + 9 1.154 AVIRT Ag 15Ag 25 + 10 1.237 AVIRT Ag 16Ag 26 + 11 1.492 AVIRT Ag 17Ag 27 + 12 1.887 AVIRT Ag 18Ag 28 + 13 1.906 AVIRT Ag 19Ag 29 + 14 2.277 AVIRT Ag 20Ag 30 + 15 2.985 AVIRT Ag 21Ag 31 + 16 3.415 AVIRT Ag 22Ag 32 + 17 0.140 AVIRT B1g 2B1g 33 + 18 0.220 AVIRT B1g 3B1g 34 + 19 0.524 AVIRT B1g 4B1g 35 + 20 0.783 AVIRT B1g 5B1g 36 + 21 1.089 AVIRT B1g 6B1g 37 + 22 2.160 AVIRT B1g 7B1g 38 + 23 3.288 AVIRT B1g 8B1g 39 + 24 0.162 AVIRT B2g 2B2g 40 + 25 0.910 AVIRT B2g 3B2g 41 + 26 1.787 AVIRT B2g 4B2g 42 + 27 2.477 AVIRT B2g 5B2g 43 + 28 0.162 AVIRT B3g 2B3g 44 + 29 0.910 AVIRT B3g 3B3g 45 + 30 1.787 AVIRT B3g 4B3g 46 + 31 2.477 AVIRT B3g 5B3g 47 + 32 1.553 AVIRT Au 1Au 48 + 33 2.618 AVIRT Au 2Au 49 + 34 0.128 AVIRT B1u 2B1u 50 + 35 0.139 AVIRT B1u 3B1u 51 + 36 0.245 AVIRT B1u 4B1u 52 + 37 0.897 AVIRT B1u 5B1u 53 + 38 0.967 AVIRT B1u 6B1u 54 + 39 1.544 AVIRT B1u 7B1u 55 + 40 2.726 AVIRT B1u 8B1u 56 + 41 0.083 AVIRT B2u 4B2u 57 + 42 0.170 AVIRT B2u 5B2u 58 + 43 0.248 AVIRT B2u 6B2u 59 + 44 0.378 AVIRT B2u 7B2u 60 + 45 0.454 AVIRT B2u 8B2u 61 + 46 0.951 AVIRT B2u 9B2u 62 + 47 1.129 AVIRT B2u 10B2u 63 + 48 1.252 AVIRT B2u 11B2u 64 + 49 1.487 AVIRT B2u 12B2u 65 + 50 2.286 AVIRT B2u 13B2u 66 + 51 2.750 AVIRT B2u 14B2u 67 + 52 2.987 AVIRT B2u 15B2u 68 + 53 0.083 AVIRT B3u 4B3u 69 + 54 0.170 AVIRT B3u 5B3u 70 + 55 0.248 AVIRT B3u 6B3u 71 + 56 0.378 AVIRT B3u 7B3u 72 + 57 0.454 AVIRT B3u 8B3u 73 + 58 0.951 AVIRT B3u 9B3u 74 + 59 1.129 AVIRT B3u 10B3u 75 + 60 1.252 AVIRT B3u 11B3u 76 + 61 1.487 AVIRT B3u 12B3u 77 + 62 2.286 AVIRT B3u 13B3u 78 + 63 2.750 AVIRT B3u 14B3u 79 + 64 2.987 AVIRT B3u 15B3u 80 + +Beta orbitals: +Number Energy Type Symmetry ANLMAN number Total number: + NA -11.241 FCORE Ag 1Ag 1 + NA -11.240 FCORE B3u 1B3u 2 + NA -11.240 FCORE B2u 1B2u 3 + NA -11.239 FCORE Ag 2Ag 4 + 0 -1.148 AOCC Ag 3Ag 5 + 1 -0.696 AOCC Ag 4Ag 6 + 2 -0.692 AOCC Ag 5Ag 7 + 3 -0.536 AOCC B1g 1B1g 8 + 4 -0.380 AOCC B1u 1B1u 9 + 5 -0.846 AOCC B2u 2B2u 10 + 6 -0.509 AOCC B2u 3B2u 11 + 7 -0.846 AOCC B3u 2B3u 12 + 8 -0.509 AOCC B3u 3B3u 13 + + 0 0.088 AVIRT Ag 6Ag 14 + 1 0.103 AVIRT Ag 7Ag 15 + 2 0.180 AVIRT Ag 8Ag 16 + 3 0.293 AVIRT Ag 9Ag 17 + 4 0.352 AVIRT Ag 10Ag 18 + 5 0.414 AVIRT Ag 11Ag 19 + 6 0.835 AVIRT Ag 12Ag 20 + 7 0.887 AVIRT Ag 13Ag 21 + 8 1.044 AVIRT Ag 14Ag 22 + 9 1.167 AVIRT Ag 15Ag 23 + 10 1.245 AVIRT Ag 16Ag 24 + 11 1.500 AVIRT Ag 17Ag 25 + 12 1.903 AVIRT Ag 18Ag 26 + 13 1.913 AVIRT Ag 19Ag 27 + 14 2.326 AVIRT Ag 20Ag 28 + 15 3.018 AVIRT Ag 21Ag 29 + 16 3.423 AVIRT Ag 22Ag 30 + 17 0.141 AVIRT B1g 2B1g 31 + 18 0.220 AVIRT B1g 3B1g 32 + 19 0.535 AVIRT B1g 4B1g 33 + 20 0.791 AVIRT B1g 5B1g 34 + 21 1.097 AVIRT B1g 6B1g 35 + 22 2.169 AVIRT B1g 7B1g 36 + 23 3.295 AVIRT B1g 8B1g 37 + 24 0.076 AVIRT B2g 1B2g 38 + 25 0.205 AVIRT B2g 2B2g 39 + 26 0.977 AVIRT B2g 3B2g 40 + 27 1.844 AVIRT B2g 4B2g 41 + 28 2.522 AVIRT B2g 5B2g 42 + 29 0.076 AVIRT B3g 1B3g 43 + 30 0.205 AVIRT B3g 2B3g 44 + 31 0.977 AVIRT B3g 3B3g 45 + 32 1.844 AVIRT B3g 4B3g 46 + 33 2.522 AVIRT B3g 5B3g 47 + 34 1.625 AVIRT Au 1Au 48 + 35 2.662 AVIRT Au 2Au 49 + 36 0.138 AVIRT B1u 2B1u 50 + 37 0.174 AVIRT B1u 3B1u 51 + 38 0.380 AVIRT B1u 4B1u 52 + 39 0.954 AVIRT B1u 5B1u 53 + 40 1.033 AVIRT B1u 6B1u 54 + 41 1.600 AVIRT B1u 7B1u 55 + 42 2.767 AVIRT B1u 8B1u 56 + 43 0.085 AVIRT B2u 4B2u 57 + 44 0.171 AVIRT B2u 5B2u 58 + 45 0.256 AVIRT B2u 6B2u 59 + 46 0.404 AVIRT B2u 7B2u 60 + 47 0.462 AVIRT B2u 8B2u 61 + 48 0.966 AVIRT B2u 9B2u 62 + 49 1.144 AVIRT B2u 10B2u 63 + 50 1.269 AVIRT B2u 11B2u 64 + 51 1.499 AVIRT B2u 12B2u 65 + 52 2.316 AVIRT B2u 13B2u 66 + 53 2.762 AVIRT B2u 14B2u 67 + 54 3.005 AVIRT B2u 15B2u 68 + 55 0.085 AVIRT B3u 4B3u 69 + 56 0.171 AVIRT B3u 5B3u 70 + 57 0.256 AVIRT B3u 6B3u 71 + 58 0.404 AVIRT B3u 7B3u 72 + 59 0.462 AVIRT B3u 8B3u 73 + 60 0.966 AVIRT B3u 9B3u 74 + 61 1.144 AVIRT B3u 10B3u 75 + 62 1.269 AVIRT B3u 11B3u 76 + 63 1.499 AVIRT B3u 12B3u 77 + 64 2.316 AVIRT B3u 13B3u 78 + 65 2.762 AVIRT B3u 14B3u 79 + 66 3.005 AVIRT B3u 15B3u 80 + +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= 80 + + IRREPS = Ag B1g B2g B3g Au B1u B2u B3u + ORBSPI = 22 8 5 5 2 8 15 15 + DOCC = 3 1 0 0 0 1 2 2 + SOCC = 0 0 1 1 0 0 0 0 + + FDOCC = 2 0 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 = 17 7 4 4 2 7 12 12 + BAVIRT = 17 7 5 5 2 7 12 12 + 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 Ag 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 B1g B1g B1g B1g B1g B1g B1g B2g + B2g B2g B2g B3g B3g B3g B3g Au Au B1u + B1u B1u B1u B1u B1u B1u B2u B2u B2u B2u + B2u B2u B2u B2u B2u B2u B2u B2u B3u B3u + B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u + ORBSYM BETA = Ag B3u B2u Ag 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 + B1g B1g B1g B1g B1g B1g B1g B2g B2g B2g + B2g B2g B3g B3g B3g B3g B3g Au Au B1u + B1u B1u B1u B1u B1u B1u B2u B2u B2u B2u + B2u B2u B2u B2u B2u B2u B2u B2u B3u B3u + B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u + + + BASIS ORBS = 80 MOL ORBS = 80 + NAUXBASIS = 0 + FROZEN OCC = 4 FROZEN VIR = 0 + CORR ORBS = 76 CORR SP ORBS = 152 + NUM ALP ELEC = 15 NUM BET ELEC = 13 + NUM ALP EXPL = 11 NUM BET EXPL = 9 + NUM SO OCC = 20 NUM SO VIR = 132 + 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= 9 NUM RVIRT BLOCKS= 0 + + ORBITALS/BLOCK = 3 1 1 1 1 2 2 3 1 1 2 2 0 0 9 8 7 4 4 2 7 12 12 9 8 7 5 5 2 7 12 12 + +BIRREP = Ag B1g B2g B3g B1u B2u B3u Ag B1g B1u B2u B3u Ag Ag Ag Ag B1g B2g B3g Au B1u B2u B3u Ag Ag B1g B2g B3g Au B1u B2u B3u + +EHF = -153.656377661 EMP2 = -154.136029112 + +Beginning CC iterations +Itr|Var|D|Energy |Delta_E|Delta_t|Comments + 1| CC|-| -154.150590674|1.5E-02|1.4E-01| + 2| CC|-| -154.164369262|1.4E-02|5.5E-02| + 3| CC|-| -154.166579135|2.2E-03|2.5E-02| + 4| CC|+| -154.168621622|2.0E-03|9.6E-03| + 5| CC|+| -154.169021153|4.0E-04|2.8E-03| + 6| CC|+| -154.169024391|3.2E-06|6.4E-04| + 7| CC|+| -154.169022752|1.6E-06|2.3E-04| + 8| CC|+| -154.169023959|1.2E-06|6.2E-05| + 9| CC|+| -154.169024185|2.3E-07|2.2E-05| + 10| CC|+| -154.169024353|1.7E-07|8.1E-06| + 11| CC|+| -154.169024400|4.7E-08|2.2E-06| + 12| CC|+| -154.169024420|1.9E-08|7.5E-07| + 13| CC|+| -154.169024412|7.8E-09|3.0E-07| + 14| CC|+| -154.169024408|3.7E-09|1.1E-07| + 15| CC|+| -154.169024406|2.5E-09|4.0E-08| + 16| CC|+| -154.169024405|7.7E-10|1.6E-08| + 17| CC|+| -154.169024405|2.0E-10|4.8E-09| + CC calculation converged, 17 iterations + + +Largest T amplitudes +Largest singles amplitudes: + Value i -> a + 0.0361 4( B1u ) B -> 39( B1u ) B + -0.0284 4( B1u ) B -> 36( B1u ) B + -0.0184 5( B3g ) A -> 29( B3g ) A + 0.0184 4( B2g ) A -> 25( B2g ) A + 0.0130 4( B1u ) B -> 41( B1u ) B + +Largest doubles amplitudes: + Value i j -> a b + 0.0650 5( B3g ) A, 4( B1u ) B -> 35( B1u ) A, 29( B3g ) B + 0.0650 4( B2g ) A, 4( B1u ) B -> 35( B1u ) A, 24( B2g ) B + -0.0627 5( B3g ) A, 4( B1u ) B -> 36( B1u ) A, 29( B3g ) B + -0.0627 4( B2g ) A, 4( B1u ) B -> 36( B1u ) A, 24( B2g ) B + 0.0460 5( B3g ) A, 4( B1u ) B -> 35( B1u ) A, 30( B3g ) B + +EHF = -153.656377661 +EMP2 = -154.136029112 +Correlation Energy = -0.512646744 +CCSD Total Energy = -154.169024405 + + + CCSD or (V)OO-CCD job: CPU 26.02 s wall 89.19 s +DOING EOM-SF-CC(2,3) CALCULATIONS +Doubles diagonal is not filtered. +Singles guess formation using Slater determinants: +State 1: 5 -> 94 ( 0.4430) +State 2: 4 -> 89 ( 0.4430) + +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 |1.6E-01 | 2 | + 1| 0 |3.6E-02 | 4 | + 2| 0 |8.8E-03 | 6 | + 3| 0 |1.7E-03 | 8 | + 4| 0 |3.3E-04 | 10 | + 5| 0 |8.8E-05 | 12 | + 6| 0 |2.0E-05 | 14 | + 7| 0 |3.5E-06 | 16 |NSDavidsonRight::CalcCorrectionVec(): Warning! Scaled norm for root 1 is too small: 2.79E-07; ||Res||=2.37E-06 + + 8| 2 |5.8E-07 | 18 |Collapse current subspace +DAVIDSON ITERATIONS CONVERGED, 8 ITERATIONS +Excitation energies, hartree + 0 + 0 -0.016398 + 1 -0.009311 + + 2 lowest LOWSPIN roots of symmetry Ag : +Root 1 Conv-d yes Tot Ene= -154.185422449 hartree (Ex Ene -0.4462 eV), U0^2=0.000000, U1^2=0.943055, U2^2=0.052171 ||Res||=7.9E-07 +Right U1: + Value i -> a + 0.5921 5( B3g ) A -> 29( B3g ) B + 0.5921 4( B2g ) A -> 24( B2g ) B + 0.3249 5( B3g ) A -> 30( B3g ) B + 0.3249 4( B2g ) A -> 25( B2g ) B + +Root 2 Conv-d yes Tot Ene= -154.178335104 hartree (Ex Ene -0.2534 eV), U0^2=0.000000, U1^2=0.923924, U2^2=0.072637 ||Res||=3.8E-07 +Right U1: + Value i -> a + -0.5943 5( B3g ) A -> 29( B3g ) B + 0.5943 4( B2g ) A -> 24( B2g ) B + -0.3207 5( B3g ) A -> 30( B3g ) B + 0.3207 4( B2g ) A -> 25( B2g ) B + +Singles guess formation using Slater determinants: +State 1: 5 -> 89 ( 0.4430) +State 2: 4 -> 94 ( 0.4430) + +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 |1.8E-01 | 2 | + 1| 0 |4.2E-02 | 4 | + 2| 0 |1.2E-02 | 6 | + 3| 0 |2.8E-03 | 8 | + 4| 0 |5.5E-04 | 10 | + 5| 0 |1.4E-04 | 12 | + 6| 0 |3.2E-05 | 14 | + 7| 0 |7.6E-06 | 16 | + 8| 0 |1.6E-06 | 18 |NSDavidsonRight::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 1.60E-07; ||Res||=1.34E-06 +NSDavidsonRight::CalcCorrectionVec(): Warning! Scaled norm for root 1 is too small: 2.62E-07; ||Res||=1.88E-06 + + 9| 2 |3.6E-07 | 20 |Collapse current subspace +DAVIDSON ITERATIONS CONVERGED, 9 ITERATIONS +Excitation energies, hartree + 0 + 0 0.038934 + 1 0.059553 + + 2 lowest LOWSPIN roots of symmetry B1g : +Root 1 Conv-d yes Tot Ene= -154.130090605 hartree (Ex Ene 1.0594 eV), U0^2=0.000000, U1^2=0.853914, U2^2=0.136765 ||Res||=2.5E-07 +Right U1: + Value i -> a + -0.5877 5( B3g ) A -> 24( B2g ) B + -0.5877 4( B2g ) A -> 29( B3g ) B + -0.2805 5( B3g ) A -> 25( B2g ) B + -0.2805 4( B2g ) A -> 30( B3g ) B + +Root 2 Conv-d yes Tot Ene= -154.109471496 hartree (Ex Ene 1.6205 eV), U0^2=0.000000, U1^2=0.919023, U2^2=0.075910 ||Res||=4.6E-07 +Right U1: + Value i -> a + 0.6169 5( B3g ) A -> 24( B2g ) B + -0.6169 4( B2g ) A -> 29( B3g ) B + 0.2765 5( B3g ) A -> 25( B2g ) B + -0.2765 4( B2g ) A -> 30( B3g ) B + + + + EOM(2,3) CPU 17674.85 s wall 120662.33 s + + + CCMAN JOB: ALL CPU 17700.97 s wall 120751.65 s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-11.252 -11.251 -11.251 -11.250 -1.197 -0.719 -0.709 -0.554 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 4 Ag 5 Ag 1 B1g + -0.290 -0.290 -0.566 -0.899 -0.520 -0.899 -0.520 + 1 B2g 1 B3g 1 B1u 2 B2u 3 B2u 2 B3u 3 B3u + -- Virtual -- + 0.086 0.102 0.173 0.289 0.347 0.396 0.796 0.881 + 6 Ag 7 Ag 8 Ag 9 Ag 10 Ag 11 Ag 12 Ag 13 Ag + 1.025 1.154 1.237 1.492 1.887 1.906 2.277 2.985 + 14 Ag 15 Ag 16 Ag 17 Ag 18 Ag 19 Ag 20 Ag 21 Ag + 3.415 0.140 0.220 0.524 0.783 1.089 2.160 3.288 + 22 Ag 2 B1g 3 B1g 4 B1g 5 B1g 6 B1g 7 B1g 8 B1g + 0.162 0.910 1.787 2.477 0.162 0.910 1.787 2.477 + 2 B2g 3 B2g 4 B2g 5 B2g 2 B3g 3 B3g 4 B3g 5 B3g + 1.553 2.618 0.128 0.139 0.245 0.897 0.967 1.544 + 1 Au 2 Au 2 B1u 3 B1u 4 B1u 5 B1u 6 B1u 7 B1u + 2.726 0.083 0.170 0.248 0.378 0.454 0.951 1.129 + 8 B1u 4 B2u 5 B2u 6 B2u 7 B2u 8 B2u 9 B2u 10 B2u + 1.252 1.487 2.286 2.750 2.987 0.083 0.170 0.248 + 11 B2u 12 B2u 13 B2u 14 B2u 15 B2u 4 B3u 5 B3u 6 B3u + 0.378 0.454 0.951 1.129 1.252 1.487 2.286 2.750 + 7 B3u 8 B3u 9 B3u 10 B3u 11 B3u 12 B3u 13 B3u 14 B3u + 2.987 + 15 B3u + + Beta MOs, Unrestricted + -- Occupied -- +-11.241 -11.240 -11.240 -11.239 -1.148 -0.696 -0.692 -0.536 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 4 Ag 5 Ag 1 B1g + -0.380 -0.846 -0.509 -0.846 -0.509 + 1 B1u 2 B2u 3 B2u 2 B3u 3 B3u + -- Virtual -- + 0.088 0.103 0.180 0.293 0.352 0.414 0.835 0.887 + 6 Ag 7 Ag 8 Ag 9 Ag 10 Ag 11 Ag 12 Ag 13 Ag + 1.044 1.167 1.245 1.500 1.903 1.913 2.326 3.018 + 14 Ag 15 Ag 16 Ag 17 Ag 18 Ag 19 Ag 20 Ag 21 Ag + 3.423 0.141 0.220 0.535 0.791 1.097 2.169 3.295 + 22 Ag 2 B1g 3 B1g 4 B1g 5 B1g 6 B1g 7 B1g 8 B1g + 0.076 0.205 0.977 1.844 2.522 0.076 0.205 0.977 + 1 B2g 2 B2g 3 B2g 4 B2g 5 B2g 1 B3g 2 B3g 3 B3g + 1.844 2.522 1.625 2.662 0.138 0.174 0.380 0.954 + 4 B3g 5 B3g 1 Au 2 Au 2 B1u 3 B1u 4 B1u 5 B1u + 1.033 1.600 2.767 0.085 0.171 0.256 0.404 0.462 + 6 B1u 7 B1u 8 B1u 4 B2u 5 B2u 6 B2u 7 B2u 8 B2u + 0.966 1.144 1.269 1.499 2.316 2.762 3.005 0.085 + 9 B2u 10 B2u 11 B2u 12 B2u 13 B2u 14 B2u 15 B2u 4 B3u + 0.171 0.256 0.404 0.462 0.966 1.144 1.269 1.499 + 5 B3u 6 B3u 7 B3u 8 B3u 9 B3u 10 B3u 11 B3u 12 B3u + 2.316 2.762 3.005 + 13 B3u 14 B3u 15 B3u + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.242093 0.550633 + 2 C -0.242093 0.550633 + 3 C -0.242093 0.550633 + 4 C -0.242093 0.550633 + 5 H 0.242093 -0.050633 + 6 H 0.242093 -0.050633 + 7 H 0.242093 -0.050633 + 8 H 0.242093 -0.050633 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 2.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -21.8160 XY 0.0000 YY -21.8160 + XZ 0.0000 YZ 0.0000 ZZ -28.0295 + Octopole Moments (Debye-Ang^2) + XXX 0.0000 XXY 0.0000 XYY 0.0000 + YYY -0.0000 XXZ 0.0000 XYZ 0.0000 + YYZ -0.0000 XZZ 0.0000 YZZ -0.0000 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -109.5969 XXXY 0.0000 XXYY -45.6336 + XYYY 0.0000 YYYY -109.5969 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 + XXZZ -31.5652 XYZZ 0.0000 YYZZ -31.5652 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -37.5868 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\SatMar2717:18:592021SatMar2717:18:592021\0\\#,ProcedureUnspecified,6-31+G*,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\HF=-153.656378\\@ + + Total job time: 120753.44s(wall), 17702.31s(cpu) + Sat Mar 27 17:18:59 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/EOM-SF-CC_2_3/AVDZ/CBD_eom_sf_cc2_3_avdz.log b/D4h/spin-flip/EOM-SF-CC_2_3/AVDZ/CBD_eom_sf_cc2_3_avdz.log new file mode 100644 index 0000000..139e1b4 --- /dev/null +++ b/D4h/spin-flip/EOM-SF-CC_2_3/AVDZ/CBD_eom_sf_cc2_3_avdz.log @@ -0,0 +1,879 @@ + +Running Job 1 of 1 AVDZ/CBD_eom_sf_cc2_3_avdz.inp +qchem AVDZ/CBD_eom_sf_cc2_3_avdz.inp_21675.0 /mnt/beegfs/tmpdir/qchem21675/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_eom_sf_cc2_3_avdz.inp_21675.0 /mnt/beegfs/tmpdir/qchem21675/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, + S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, + K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, + A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, + A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, + S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, + J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, + J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, + E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, + Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, + Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, + T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, + S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, + S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, + T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, + T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, + M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, + J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, + Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, + Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, + W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, + A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, + T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, + WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, + J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, + P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.2.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). + http://arma.sourceforge.net/ + + Q-Chem begins on Fri Mar 26 07:46:55 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem21675// + 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 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end + +$rem +JOBTYPE = sp +METHOD = 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 1.0177020000 -0.0000000000 0.0000000000 + 2 C 0.0000000000 1.0177020000 -0.0000000000 + 3 C -0.0000000000 -1.0177020000 0.0000000000 + 4 C -1.0177020000 0.0000000000 -0.0000000000 + 5 H 2.0924290000 -0.0000000000 0.0000000000 + 6 H 0.0000000000 2.0924290000 -0.0000000000 + 7 H -2.0924290000 0.0000000000 -0.0000000000 + 8 H -0.0000000000 -2.0924290000 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 99.44981958 hartrees + There are 15 alpha and 13 beta electrons + Requested basis set is aug-cc-pVDZ + There are 56 shells and 128 basis functions + Total 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) 1.439248 + C ( 3) 1.439248 2.035404 + C ( 4) 2.035404 1.439248 1.439248 + H ( 5) 1.074727 2.326795 2.326795 3.110131 + H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141 + H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141 + H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858 + H ( 7) + H ( 8) 2.959141 + + A cutoff of 1.0D-14 yielded 1596 shell pairs + There are 8396 function pairs ( 9496 Cartesian) + Smallest overlap matrix eigenvalue = 1.01E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000023 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -155.1837102405 2.76e-02 + 2 -153.6253389530 1.86e-03 + 3 -153.6672710111 4.83e-04 + 4 -153.6707407376 1.39e-04 + 5 -153.6709495457 4.22e-05 + 6 -153.6709880131 1.91e-05 + 7 -153.6709992271 5.81e-06 + 8 -153.6710003745 9.87e-07 + 9 -153.6710004049 1.90e-07 + 10 -153.6710004049 3.37e-08 + 11 -153.6710004055 7.08e-09 + 12 -153.6710004052 1.31e-09 + 13 -153.6710004055 2.06e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 8.02s wall 8.00s + = 2.017345498 + SCF energy in the final basis set = -153.6710004055 + Total energy in the final basis set = -153.6710004055 + +****************************************************** +* 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 -- +-11.255 -11.255 -11.255 -11.254 -1.195 -0.899 -0.899 -0.718 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.708 -0.565 -0.554 -0.518 -0.518 -0.289 -0.289 + 5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.038 0.043 0.043 0.058 0.116 0.124 0.132 0.132 + 6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B3u 5 B2u + 0.134 0.142 0.144 0.144 0.160 0.168 0.168 0.176 + 3 B1u 8 Ag 2 B2g 2 B3g 9 Ag 6 B3u 6 B2u 10 Ag + 0.192 0.214 0.255 0.255 0.319 0.332 0.332 0.333 + 3 B1g 4 B1u 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u 12 Ag + 0.370 0.385 0.420 0.420 0.423 0.433 0.453 0.453 + 13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g 3 B2g 3 B3g + 0.468 0.473 0.518 0.528 0.556 0.556 0.583 0.583 + 14 Ag 1 Au 6 B1u 15 Ag 10 B2u 10 B3u 11 B3u 11 B2u + 0.623 0.623 0.638 0.642 0.661 0.661 0.663 0.690 + 4 B3g 4 B2g 16 Ag 6 B1g 12 B3u 12 B2u 17 Ag 7 B1u + 0.704 0.724 0.768 0.768 0.828 0.841 0.846 0.848 + 18 Ag 7 B1g 13 B3u 13 B2u 8 B1u 2 Au 19 Ag 5 B2g + 0.848 0.886 1.033 1.033 1.034 1.052 1.052 1.104 + 5 B3g 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g 6 B3g 15 B3u + 1.104 1.108 1.193 1.290 1.303 1.352 1.379 1.416 + 15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g 10 B1u 3 Au + 1.466 1.507 1.507 1.571 1.631 1.631 1.640 1.719 + 11 B1u 16 B3u 16 B2u 24 Ag 17 B3u 17 B2u 10 B1g 25 Ag + 1.722 1.725 1.725 1.730 1.851 1.851 1.875 1.875 + 11 B1g 7 B2g 7 B3g 26 Ag 18 B3u 18 B2u 8 B2g 8 B3g + 1.921 2.029 2.046 2.046 2.134 2.225 2.259 2.282 + 12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag 4 Au 20 B3u + 2.282 2.297 2.323 2.323 2.386 2.636 2.712 2.749 + 20 B2u 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag 14 B1u 21 B2u + 2.749 2.775 2.823 2.823 3.031 3.452 3.669 3.669 + 21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag 23 B3u 23 B2u + 4.440 + 32 Ag + + Beta MOs, Unrestricted + -- Occupied -- +-11.244 -11.243 -11.243 -11.243 -1.148 -0.845 -0.845 -0.695 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.690 -0.536 -0.507 -0.507 -0.385 + 5 Ag 1 B1g 3 B3u 3 B2u 1 B1u + -- Virtual -- + 0.038 0.044 0.044 0.058 0.075 0.075 0.124 0.125 + 6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g + 0.134 0.134 0.145 0.159 0.162 0.169 0.169 0.180 + 5 B3u 5 B2u 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag + 0.180 0.180 0.192 0.261 0.261 0.325 0.333 0.336 + 2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 4 B1u 12 Ag + 0.346 0.346 0.383 0.397 0.424 0.424 0.424 0.436 + 8 B3u 8 B2u 13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g + 0.465 0.465 0.481 0.509 0.533 0.553 0.566 0.566 + 3 B2g 3 B3g 14 Ag 1 Au 15 Ag 6 B1u 10 B2u 10 B3u + 0.598 0.598 0.640 0.650 0.651 0.651 0.675 0.675 + 11 B3u 11 B2u 16 Ag 6 B1g 4 B3g 4 B2g 12 B3u 12 B2u + 0.694 0.707 0.709 0.727 0.775 0.775 0.848 0.854 + 17 Ag 7 B1u 18 Ag 7 B1g 13 B3u 13 B2u 2 Au 19 Ag + 0.875 0.875 0.882 0.927 1.039 1.039 1.039 1.094 + 5 B2g 5 B3g 8 B1u 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g + 1.094 1.111 1.111 1.131 1.205 1.294 1.308 1.368 + 6 B3g 15 B3u 15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g + 1.404 1.467 1.493 1.512 1.512 1.584 1.643 1.647 + 10 B1u 3 Au 11 B1u 16 B3u 16 B2u 24 Ag 10 B1g 17 B3u + 1.647 1.731 1.731 1.740 1.755 1.755 1.876 1.876 + 17 B2u 25 Ag 11 B1g 26 Ag 7 B2g 7 B3g 18 B3u 18 B2u + 1.907 1.907 1.942 2.041 2.051 2.051 2.134 2.252 + 8 B2g 8 B3g 12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag + 2.287 2.287 2.296 2.317 2.343 2.343 2.391 2.639 + 20 B3u 20 B2u 4 Au 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag + 2.734 2.754 2.754 2.777 2.836 2.836 3.036 3.463 + 14 B1u 21 B2u 21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag + 3.681 3.681 4.449 + 23 B3u 23 B2u 32 Ag +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 -11.255 FCORE Ag 1Ag 1 + NA -11.255 FCORE B3u 1B3u 2 + NA -11.255 FCORE B2u 1B2u 3 + NA -11.254 FCORE Ag 2Ag 4 + 0 -1.195 AOCC Ag 3Ag 5 + 1 -0.718 AOCC Ag 4Ag 6 + 2 -0.708 AOCC Ag 5Ag 7 + 3 -0.554 AOCC B1g 1B1g 8 + 4 -0.289 AOCC B2g 1B2g 9 + 5 -0.289 AOCC B3g 1B3g 10 + 6 -0.565 AOCC B1u 1B1u 11 + 7 -0.899 AOCC B2u 2B2u 12 + 8 -0.518 AOCC B2u 3B2u 13 + 9 -0.899 AOCC B3u 2B3u 14 + 10 -0.518 AOCC B3u 3B3u 15 + + 0 0.038 AVIRT Ag 6Ag 16 + 1 0.058 AVIRT Ag 7Ag 17 + 2 0.142 AVIRT Ag 8Ag 18 + 3 0.160 AVIRT Ag 9Ag 19 + 4 0.176 AVIRT Ag 10Ag 20 + 5 0.319 AVIRT Ag 11Ag 21 + 6 0.333 AVIRT Ag 12Ag 22 + 7 0.370 AVIRT Ag 13Ag 23 + 8 0.468 AVIRT Ag 14Ag 24 + 9 0.528 AVIRT Ag 15Ag 25 + 10 0.638 AVIRT Ag 16Ag 26 + 11 0.663 AVIRT Ag 17Ag 27 + 12 0.704 AVIRT Ag 18Ag 28 + 13 0.846 AVIRT Ag 19Ag 29 + 14 1.108 AVIRT Ag 20Ag 30 + 15 1.193 AVIRT Ag 21Ag 31 + 16 1.290 AVIRT Ag 22Ag 32 + 17 1.303 AVIRT Ag 23Ag 33 + 18 1.571 AVIRT Ag 24Ag 34 + 19 1.719 AVIRT Ag 25Ag 35 + 20 1.730 AVIRT Ag 26Ag 36 + 21 2.225 AVIRT Ag 27Ag 37 + 22 2.297 AVIRT Ag 28Ag 38 + 23 2.636 AVIRT Ag 29Ag 39 + 24 2.775 AVIRT Ag 30Ag 40 + 25 3.452 AVIRT Ag 31Ag 41 + 26 4.440 AVIRT Ag 32Ag 42 + 27 0.124 AVIRT B1g 2B1g 43 + 28 0.192 AVIRT B1g 3B1g 44 + 29 0.423 AVIRT B1g 4B1g 45 + 30 0.433 AVIRT B1g 5B1g 46 + 31 0.642 AVIRT B1g 6B1g 47 + 32 0.724 AVIRT B1g 7B1g 48 + 33 1.034 AVIRT B1g 8B1g 49 + 34 1.352 AVIRT B1g 9B1g 50 + 35 1.640 AVIRT B1g 10B1g 51 + 36 1.722 AVIRT B1g 11B1g 52 + 37 2.134 AVIRT B1g 12B1g 53 + 38 2.386 AVIRT B1g 13B1g 54 + 39 3.031 AVIRT B1g 14B1g 55 + 40 0.144 AVIRT B2g 2B2g 56 + 41 0.453 AVIRT B2g 3B2g 57 + 42 0.623 AVIRT B2g 4B2g 58 + 43 0.848 AVIRT B2g 5B2g 59 + 44 1.052 AVIRT B2g 6B2g 60 + 45 1.725 AVIRT B2g 7B2g 61 + 46 1.875 AVIRT B2g 8B2g 62 + 47 2.323 AVIRT B2g 9B2g 63 + 48 0.144 AVIRT B3g 2B3g 64 + 49 0.453 AVIRT B3g 3B3g 65 + 50 0.623 AVIRT B3g 4B3g 66 + 51 0.848 AVIRT B3g 5B3g 67 + 52 1.052 AVIRT B3g 6B3g 68 + 53 1.725 AVIRT B3g 7B3g 69 + 54 1.875 AVIRT B3g 8B3g 70 + 55 2.323 AVIRT B3g 9B3g 71 + 56 0.473 AVIRT Au 1Au 72 + 57 0.841 AVIRT Au 2Au 73 + 58 1.416 AVIRT Au 3Au 74 + 59 2.259 AVIRT Au 4Au 75 + 60 0.116 AVIRT B1u 2B1u 76 + 61 0.134 AVIRT B1u 3B1u 77 + 62 0.214 AVIRT B1u 4B1u 78 + 63 0.385 AVIRT B1u 5B1u 79 + 64 0.518 AVIRT B1u 6B1u 80 + 65 0.690 AVIRT B1u 7B1u 81 + 66 0.828 AVIRT B1u 8B1u 82 + 67 0.886 AVIRT B1u 9B1u 83 + 68 1.379 AVIRT B1u 10B1u 84 + 69 1.466 AVIRT B1u 11B1u 85 + 70 1.921 AVIRT B1u 12B1u 86 + 71 2.029 AVIRT B1u 13B1u 87 + 72 2.712 AVIRT B1u 14B1u 88 + 73 0.043 AVIRT B2u 4B2u 89 + 74 0.132 AVIRT B2u 5B2u 90 + 75 0.168 AVIRT B2u 6B2u 91 + 76 0.255 AVIRT B2u 7B2u 92 + 77 0.332 AVIRT B2u 8B2u 93 + 78 0.420 AVIRT B2u 9B2u 94 + 79 0.556 AVIRT B2u 10B2u 95 + 80 0.583 AVIRT B2u 11B2u 96 + 81 0.661 AVIRT B2u 12B2u 97 + 82 0.768 AVIRT B2u 13B2u 98 + 83 1.033 AVIRT B2u 14B2u 99 + 84 1.104 AVIRT B2u 15B2u 100 + 85 1.507 AVIRT B2u 16B2u 101 + 86 1.631 AVIRT B2u 17B2u 102 + 87 1.851 AVIRT B2u 18B2u 103 + 88 2.046 AVIRT B2u 19B2u 104 + 89 2.282 AVIRT B2u 20B2u 105 + 90 2.749 AVIRT B2u 21B2u 106 + 91 2.823 AVIRT B2u 22B2u 107 + 92 3.669 AVIRT B2u 23B2u 108 + 93 0.043 AVIRT B3u 4B3u 109 + 94 0.132 AVIRT B3u 5B3u 110 + 95 0.168 AVIRT B3u 6B3u 111 + 96 0.255 AVIRT B3u 7B3u 112 + 97 0.332 AVIRT B3u 8B3u 113 + 98 0.420 AVIRT B3u 9B3u 114 + 99 0.556 AVIRT B3u 10B3u 115 +100 0.583 AVIRT B3u 11B3u 116 +101 0.661 AVIRT B3u 12B3u 117 +102 0.768 AVIRT B3u 13B3u 118 +103 1.033 AVIRT B3u 14B3u 119 +104 1.104 AVIRT B3u 15B3u 120 +105 1.507 AVIRT B3u 16B3u 121 +106 1.631 AVIRT B3u 17B3u 122 +107 1.851 AVIRT B3u 18B3u 123 +108 2.046 AVIRT B3u 19B3u 124 +109 2.282 AVIRT B3u 20B3u 125 +110 2.749 AVIRT B3u 21B3u 126 +111 2.823 AVIRT B3u 22B3u 127 +112 3.669 AVIRT B3u 23B3u 128 + +Beta orbitals: +Number Energy Type Symmetry ANLMAN number Total number: + NA -11.244 FCORE Ag 1Ag 1 + NA -11.243 FCORE B3u 1B3u 2 + NA -11.243 FCORE B2u 1B2u 3 + NA -11.243 FCORE Ag 2Ag 4 + 0 -1.148 AOCC Ag 3Ag 5 + 1 -0.695 AOCC Ag 4Ag 6 + 2 -0.690 AOCC Ag 5Ag 7 + 3 -0.536 AOCC B1g 1B1g 8 + 4 -0.385 AOCC B1u 1B1u 9 + 5 -0.845 AOCC B2u 2B2u 10 + 6 -0.507 AOCC B2u 3B2u 11 + 7 -0.845 AOCC B3u 2B3u 12 + 8 -0.507 AOCC B3u 3B3u 13 + + 0 0.038 AVIRT Ag 6Ag 14 + 1 0.058 AVIRT Ag 7Ag 15 + 2 0.145 AVIRT Ag 8Ag 16 + 3 0.162 AVIRT Ag 9Ag 17 + 4 0.180 AVIRT Ag 10Ag 18 + 5 0.325 AVIRT Ag 11Ag 19 + 6 0.336 AVIRT Ag 12Ag 20 + 7 0.383 AVIRT Ag 13Ag 21 + 8 0.481 AVIRT Ag 14Ag 22 + 9 0.533 AVIRT Ag 15Ag 23 + 10 0.640 AVIRT Ag 16Ag 24 + 11 0.694 AVIRT Ag 17Ag 25 + 12 0.709 AVIRT Ag 18Ag 26 + 13 0.854 AVIRT Ag 19Ag 27 + 14 1.131 AVIRT Ag 20Ag 28 + 15 1.205 AVIRT Ag 21Ag 29 + 16 1.294 AVIRT Ag 22Ag 30 + 17 1.308 AVIRT Ag 23Ag 31 + 18 1.584 AVIRT Ag 24Ag 32 + 19 1.731 AVIRT Ag 25Ag 33 + 20 1.740 AVIRT Ag 26Ag 34 + 21 2.252 AVIRT Ag 27Ag 35 + 22 2.317 AVIRT Ag 28Ag 36 + 23 2.639 AVIRT Ag 29Ag 37 + 24 2.777 AVIRT Ag 30Ag 38 + 25 3.463 AVIRT Ag 31Ag 39 + 26 4.449 AVIRT Ag 32Ag 40 + 27 0.125 AVIRT B1g 2B1g 41 + 28 0.192 AVIRT B1g 3B1g 42 + 29 0.424 AVIRT B1g 4B1g 43 + 30 0.436 AVIRT B1g 5B1g 44 + 31 0.650 AVIRT B1g 6B1g 45 + 32 0.727 AVIRT B1g 7B1g 46 + 33 1.039 AVIRT B1g 8B1g 47 + 34 1.368 AVIRT B1g 9B1g 48 + 35 1.643 AVIRT B1g 10B1g 49 + 36 1.731 AVIRT B1g 11B1g 50 + 37 2.134 AVIRT B1g 12B1g 51 + 38 2.391 AVIRT B1g 13B1g 52 + 39 3.036 AVIRT B1g 14B1g 53 + 40 0.075 AVIRT B2g 1B2g 54 + 41 0.180 AVIRT B2g 2B2g 55 + 42 0.465 AVIRT B2g 3B2g 56 + 43 0.651 AVIRT B2g 4B2g 57 + 44 0.875 AVIRT B2g 5B2g 58 + 45 1.094 AVIRT B2g 6B2g 59 + 46 1.755 AVIRT B2g 7B2g 60 + 47 1.907 AVIRT B2g 8B2g 61 + 48 2.343 AVIRT B2g 9B2g 62 + 49 0.075 AVIRT B3g 1B3g 63 + 50 0.180 AVIRT B3g 2B3g 64 + 51 0.465 AVIRT B3g 3B3g 65 + 52 0.651 AVIRT B3g 4B3g 66 + 53 0.875 AVIRT B3g 5B3g 67 + 54 1.094 AVIRT B3g 6B3g 68 + 55 1.755 AVIRT B3g 7B3g 69 + 56 1.907 AVIRT B3g 8B3g 70 + 57 2.343 AVIRT B3g 9B3g 71 + 58 0.509 AVIRT Au 1Au 72 + 59 0.848 AVIRT Au 2Au 73 + 60 1.467 AVIRT Au 3Au 74 + 61 2.296 AVIRT Au 4Au 75 + 62 0.124 AVIRT B1u 2B1u 76 + 63 0.159 AVIRT B1u 3B1u 77 + 64 0.333 AVIRT B1u 4B1u 78 + 65 0.397 AVIRT B1u 5B1u 79 + 66 0.553 AVIRT B1u 6B1u 80 + 67 0.707 AVIRT B1u 7B1u 81 + 68 0.882 AVIRT B1u 8B1u 82 + 69 0.927 AVIRT B1u 9B1u 83 + 70 1.404 AVIRT B1u 10B1u 84 + 71 1.493 AVIRT B1u 11B1u 85 + 72 1.942 AVIRT B1u 12B1u 86 + 73 2.041 AVIRT B1u 13B1u 87 + 74 2.734 AVIRT B1u 14B1u 88 + 75 0.044 AVIRT B2u 4B2u 89 + 76 0.134 AVIRT B2u 5B2u 90 + 77 0.169 AVIRT B2u 6B2u 91 + 78 0.261 AVIRT B2u 7B2u 92 + 79 0.346 AVIRT B2u 8B2u 93 + 80 0.424 AVIRT B2u 9B2u 94 + 81 0.566 AVIRT B2u 10B2u 95 + 82 0.598 AVIRT B2u 11B2u 96 + 83 0.675 AVIRT B2u 12B2u 97 + 84 0.775 AVIRT B2u 13B2u 98 + 85 1.039 AVIRT B2u 14B2u 99 + 86 1.111 AVIRT B2u 15B2u 100 + 87 1.512 AVIRT B2u 16B2u 101 + 88 1.647 AVIRT B2u 17B2u 102 + 89 1.876 AVIRT B2u 18B2u 103 + 90 2.051 AVIRT B2u 19B2u 104 + 91 2.287 AVIRT B2u 20B2u 105 + 92 2.754 AVIRT B2u 21B2u 106 + 93 2.836 AVIRT B2u 22B2u 107 + 94 3.681 AVIRT B2u 23B2u 108 + 95 0.044 AVIRT B3u 4B3u 109 + 96 0.134 AVIRT B3u 5B3u 110 + 97 0.169 AVIRT B3u 6B3u 111 + 98 0.261 AVIRT B3u 7B3u 112 + 99 0.346 AVIRT B3u 8B3u 113 +100 0.424 AVIRT B3u 9B3u 114 +101 0.566 AVIRT B3u 10B3u 115 +102 0.598 AVIRT B3u 11B3u 116 +103 0.675 AVIRT B3u 12B3u 117 +104 0.775 AVIRT B3u 13B3u 118 +105 1.039 AVIRT B3u 14B3u 119 +106 1.111 AVIRT B3u 15B3u 120 +107 1.512 AVIRT B3u 16B3u 121 +108 1.647 AVIRT B3u 17B3u 122 +109 1.876 AVIRT B3u 18B3u 123 +110 2.051 AVIRT B3u 19B3u 124 +111 2.287 AVIRT B3u 20B3u 125 +112 2.754 AVIRT B3u 21B3u 126 +113 2.836 AVIRT B3u 22B3u 127 +114 3.681 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 = 32 14 9 9 4 14 23 23 + DOCC = 3 1 0 0 0 1 2 2 + SOCC = 0 0 1 1 0 0 0 0 + + FDOCC = 2 0 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 = 27 13 8 8 4 13 20 20 + BAVIRT = 27 13 9 9 4 13 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 Ag 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 Ag Ag Ag Ag Ag Ag + Ag Ag 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 B1u B1u B1u B1u B1u + 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 Ag 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 Ag Ag Ag Ag Ag Ag Ag Ag + 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 B1u B1u B1u B1u B1u + 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= 11 NUM RVIRT BLOCKS= 0 + + ORBITALS/BLOCK = 3 1 1 1 1 2 2 3 1 1 2 2 0 0 14 13 13 8 8 4 13 10 10 10 10 14 13 13 9 9 4 13 10 10 10 10 + +BIRREP = Ag B1g B2g B3g B1u B2u B3u Ag B1g B1u B2u B3u Ag Ag Ag Ag B1g B2g B3g Au B1u B2u B2u B3u B3u Ag Ag B1g B2g B3g Au B1u B2u B2u B3u B3u + +EHF = -153.671000403 EMP2 = -154.187009334 + +Beginning CC iterations +Itr|Var|D|Energy |Delta_E|Delta_t|Comments + 1| CC|-| -154.201801064|1.5E-02|1.4E-01| + 2| CC|-| -154.215829891|1.4E-02|5.3E-02| + 3| CC|-| -154.217845065|2.0E-03|2.3E-02| + 4| CC|+| -154.219670082|1.8E-03|9.5E-03| + 5| CC|+| -154.220084306|4.1E-04|2.7E-03| + 6| CC|+| -154.220095144|1.1E-05|7.1E-04| + 7| CC|+| -154.220091402|3.7E-06|2.4E-04| + 8| CC|+| -154.220092093|6.9E-07|6.5E-05| + 9| CC|+| -154.220092363|2.7E-07|2.5E-05| + 10| CC|+| -154.220092508|1.5E-07|9.5E-06| + 11| CC|+| -154.220092564|5.6E-08|2.3E-06| + 12| CC|+| -154.220092573|9.2E-09|8.5E-07| + 13| CC|+| -154.220092567|6.2E-09|3.4E-07| + 14| CC|+| -154.220092562|4.6E-09|1.3E-07| + 15| CC|+| -154.220092560|2.6E-09|5.3E-08| + 16| CC|+| -154.220092559|1.2E-09|2.0E-08| + 17| CC|+| -154.220092558|3.6E-10|6.6E-09| + CC calculation converged, 17 iterations + + +Largest T amplitudes +Largest singles amplitudes: + Value i -> a + 0.0343 4( B1u ) B -> 68( B1u ) B + -0.0237 4( B1u ) B -> 62( B1u ) B + 0.0109 5( B3g ) A -> 52( B3g ) A + 0.0109 4( B2g ) A -> 44( B2g ) A + 0.0093 2( Ag ) B -> 11( Ag ) B + +Largest doubles amplitudes: + Value i j -> a b + -0.0591 5( B3g ) A, 4( B1u ) B -> 62( B1u ) A, 49( B3g ) B + 0.0591 4( B2g ) A, 4( B1u ) B -> 62( B1u ) A, 40( B2g ) B + 0.0541 5( B3g ) A, 4( B1u ) B -> 61( B1u ) A, 49( B3g ) B + -0.0541 4( B2g ) A, 4( B1u ) B -> 61( B1u ) A, 40( B2g ) B + 0.0439 5( B3g ) A, 4( B1u ) B -> 62( B1u ) A, 50( B3g ) B + +EHF = -153.671000403 +EMP2 = -154.187009334 +Correlation Energy = -0.549092155 +CCSD Total Energy = -154.220092558 + + + CCSD or (V)OO-CCD job: CPU 97.48 s wall 286.61 s +DOING EOM-SF-CC(2,3) CALCULATIONS +Doubles diagonal is not filtered. +Singles guess formation using Slater determinants: +State 1: 5 ->162 ( 0.4466) +State 2: 4 ->153 ( 0.4466) + +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 |3.9E-02 | 4 | + 2| 0 |9.5E-03 | 6 | + 3| 0 |1.9E-03 | 8 | + 4| 0 |3.4E-04 | 10 | + 5| 0 |9.7E-05 | 12 | + 6| 0 |2.4E-05 | 14 | + 7| 0 |4.8E-06 | 16 |NSDavidsonRight::CalcCorrectionVec(): Warning! Scaled norm for root 1 is too small: 4.26E-07; ||Res||=3.59E-06 + + 8| 1 |8.9E-07 | 18 |NSDavidsonRight::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 1.44E-07; ||Res||=1.16E-06 diff --git a/D4h/spin-flip/EOM-SF-CC_2_3/q_chem b/D4h/spin-flip/EOM-SF-CC_2_3/q_chem index dc7060a..d0c6f35 100755 --- a/D4h/spin-flip/EOM-SF-CC_2_3/q_chem +++ b/D4h/spin-flip/EOM-SF-CC_2_3/q_chem @@ -1,11 +1,12 @@ #!/bin/bash #SBATCH --job-name=EOM-CC(2,3) #SBATCH --nodes=1 -#SBATCH -n 4 +#SBATCH -n 8 #SBATCH -p q-chem +#SBATCH --mem=20000 #g09 cbutadiene_opt.com -qchem AVTZ/CBD_eom_sf_cc2_3_avtz.inp AVTZ/CBD_eom_sf_cc2_3_avtz.log +qchem AVDZ/CBD_eom_sf_cc2_3_avdz.inp AVDZ/CBD_eom_sf_cc2_3_avdz.log diff --git a/D4h/spin-flip/SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.log b/D4h/spin-flip/SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.log index 2ab04c8..5f4ad72 100644 --- a/D4h/spin-flip/SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.log +++ b/D4h/spin-flip/SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.log @@ -423,3 +423,352 @@ $end 5 4 0 2.449e-03 3.684e-03 -0.0086 n n Subspace collapsed. 6 6 0 9.960e-04 1.419e-03 -0.0086 n n 7 8 0 3.471e-04 5.155e-04 -0.0086 n n + 8 10 0 1.190e-04 1.731e-04 -0.0086 n n + 9 4 0 4.813e-05 6.948e-05 -0.0086 n n Subspace collapsed. + 10 6 0 2.351e-05 3.478e-05 -0.0086 n n + 11 8 0 7.270e-06 1.101e-05 -0.0086 n n + 12 10 0 3.205e-06 4.738e-06 -0.0086 n n + 13 4 0 1.031e-06 1.516e-06 -0.0086 n n Subspace collapsed. + 14 6 2 5.199e-07 7.902e-07 -0.0086 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0086 a.u. (converged) + State 1: excitation energy = -0.0057 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B1g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.281e-01 4.684e-01 0.2195 n n Guess. + 1 4 0 1.708e-01 2.427e-01 0.0910 n n + 2 6 0 6.048e-02 9.333e-02 0.0587 n n + 3 8 0 2.773e-02 4.423e-02 0.0506 n n + 4 10 0 8.986e-03 1.584e-02 0.0495 n n + 5 4 0 3.718e-03 6.863e-03 0.0493 n n Subspace collapsed. + 6 6 0 1.806e-03 3.397e-03 0.0493 n n + 7 8 0 6.769e-04 1.265e-03 0.0493 n n + 8 10 0 2.352e-04 4.388e-04 0.0493 n n + 9 4 0 8.515e-05 1.536e-04 0.0493 n n Subspace collapsed. + 10 6 0 4.409e-05 7.806e-05 0.0493 n n + 11 8 0 1.662e-05 2.976e-05 0.0493 n n + 12 10 0 6.736e-06 1.214e-05 0.0493 n n + 13 4 0 3.163e-06 5.871e-06 0.0493 n n Subspace collapsed. + 14 6 0 1.801e-06 3.349e-06 0.0493 n n + 15 8 2 5.368e-07 9.840e-07 0.0493 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.0493 a.u. (converged) + State 1: excitation energy = 0.0595 a.u. (converged) + ------------------------------------------------------------ + + +-------------------------------------------------------------------------------- + Excited State Summary +-------------------------------------------------------------------------------- + Performing a spin-flip ADC calculation +-------------------------------------------------------------------------------- + + Excited state 1 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1g R^2 = 6.75709e-07 + + Total energy: -154.4296710032 a.u. + Excitation energy: -0.234351 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 = 0.9482, V2^2 = 0.0518 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B2g) B 0.5424 + 1 (B3g) A 1 (B3g) B -0.5424 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 2 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1g R^2 = 7.90224e-07 + + Total energy: -154.4267522118 a.u. + Excitation energy: -0.154926 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 = 0.9270, V2^2 = 0.0730 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 1 (B3g) B -0.5449 + 1 (B2g) A 1 (B2g) B -0.5449 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 3 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Ag R^2 = 9.84022e-07 + + Total energy: -154.3717750945 a.u. + Excitation energy: 1.341077 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 = 0.8667, V2^2 = 0.1333 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 1 (B2g) B 0.5480 + 1 (B2g) A 1 (B3g) B -0.5480 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 4 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) Ag R^2 = 4.29222e-07 + + Total energy: -154.3615656225 a.u. + Excitation energy: 1.618891 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 = 0.9256, V2^2 = 0.0744 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B3g) B 0.5699 + 1 (B3g) A 1 (B2g) B 0.5699 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + +-------------------------------------------------------------------------------- + Time of ADC calculation: CPU 9017.77 s wall 321262.95 s +================================================================================ + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-11.250 -11.249 -11.249 -11.248 -1.192 -0.897 -0.897 -0.717 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.707 -0.566 -0.553 -0.517 -0.517 -0.290 -0.290 + 5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.031 0.036 0.036 0.048 0.095 0.101 0.111 0.111 + 6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B2u 5 B3u + 0.115 0.115 0.117 0.121 0.131 0.140 0.140 0.141 + 2 B2g 2 B3g 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag + 0.164 0.184 0.214 0.214 0.263 0.269 0.269 0.273 + 3 B1g 4 B1u 7 B2u 7 B3u 11 Ag 8 B3u 8 B2u 12 Ag + 0.280 0.300 0.308 0.332 0.332 0.337 0.337 0.339 + 5 B1u 4 B1g 13 Ag 3 B2g 3 B3g 9 B2u 9 B3u 14 Ag + 0.348 0.374 0.393 0.393 0.393 0.403 0.420 0.420 + 1 Au 5 B1g 4 B2g 4 B3g 15 Ag 6 B1u 10 B3u 10 B2u + 0.456 0.475 0.475 0.477 0.477 0.483 0.491 0.495 + 16 Ag 11 B3u 11 B2u 12 B3u 12 B2u 6 B1g 7 B1u 17 Ag + 0.510 0.516 0.516 0.545 0.551 0.557 0.571 0.587 + 8 B1u 13 B2u 13 B3u 7 B1g 2 Au 9 B1u 18 Ag 5 B2g + 0.587 0.598 0.656 0.690 0.690 0.701 0.723 0.725 + 5 B3g 19 Ag 8 B1g 14 B2u 14 B3u 20 Ag 9 B1g 21 Ag + 0.745 0.745 0.762 0.762 0.804 0.854 0.882 0.882 + 15 B3u 15 B2u 6 B2g 6 B3g 22 Ag 10 B1u 16 B3u 16 B2u + 0.893 0.896 0.933 0.933 0.941 0.949 0.949 0.958 + 11 B1u 3 Au 7 B2g 7 B3g 23 Ag 17 B3u 17 B2u 10 B1g + 0.962 0.999 1.010 1.031 1.031 1.034 1.053 1.054 + 24 Ag 25 Ag 11 B1g 8 B3g 8 B2g 12 B1u 18 B2u 18 B3u + 1.056 1.112 1.112 1.119 1.123 1.136 1.142 1.183 + 26 Ag 19 B3u 19 B2u 4 Au 12 B1g 27 Ag 13 B1u 20 B3u + 1.183 1.188 1.192 1.230 1.230 1.258 1.258 1.272 + 20 B2u 28 Ag 5 Au 9 B2g 9 B3g 10 B3g 10 B2g 21 B2u + 1.272 1.308 1.321 1.350 1.385 1.416 1.439 1.448 + 21 B3u 29 Ag 13 B1g 14 B1u 30 Ag 31 Ag 32 Ag 22 B2u + 1.448 1.449 1.522 1.522 1.523 1.541 1.588 1.620 + 22 B3u 15 B1u 23 B3u 23 B2u 6 Au 14 B1g 16 B1u 11 B2g + 1.620 1.671 1.702 1.727 1.727 1.729 1.786 1.810 + 11 B3g 15 B1g 7 Au 24 B3u 24 B2u 33 Ag 17 B1u 25 B3u + 1.810 1.842 1.848 1.848 1.857 1.896 1.947 1.976 + 25 B2u 16 B1g 12 B3g 12 B2g 17 B1g 18 B1u 34 Ag 13 B2g + 1.976 1.984 1.985 1.985 2.059 2.059 2.073 2.091 + 13 B3g 35 Ag 26 B3u 26 B2u 27 B2u 27 B3u 19 B1u 36 Ag + 2.108 2.199 2.199 2.215 2.273 2.273 2.352 2.380 + 37 Ag 14 B2g 14 B3g 18 B1g 28 B2u 28 B3u 20 B1u 19 B1g + 2.400 2.409 2.409 2.607 2.619 2.620 2.762 2.870 + 8 Au 29 B2u 29 B3u 38 Ag 20 B1g 39 Ag 21 B1u 30 B2u + 2.870 2.902 2.968 3.131 3.133 3.138 3.138 3.201 + 30 B3u 40 Ag 41 Ag 22 B1u 42 Ag 15 B2g 15 B3g 21 B1g + 3.218 3.241 3.243 3.284 3.284 3.381 3.397 3.397 + 23 B1u 9 Au 24 B1u 31 B3u 31 B2u 22 B1g 32 B3u 32 B2u + 3.474 3.474 3.524 3.546 3.563 3.577 3.591 3.591 + 16 B2g 16 B3g 43 Ag 23 B1g 25 B1u 44 Ag 17 B2g 17 B3g + 3.598 3.621 3.621 3.723 3.753 3.753 3.815 3.815 + 10 Au 33 B2u 33 B3u 24 B1g 18 B3g 18 B2g 34 B3u 34 B2u + 3.836 3.869 3.915 3.927 3.935 3.935 3.935 3.960 + 45 Ag 46 Ag 47 Ag 26 B1u 11 Au 19 B2g 19 B3g 35 B3u + 3.960 4.030 4.030 4.058 4.107 4.142 4.191 4.192 + 35 B2u 36 B3u 36 B2u 48 Ag 49 Ag 25 B1g 26 B1g 20 B3g + 4.192 4.257 4.257 4.293 4.293 4.311 4.368 4.377 + 20 B2g 37 B3u 37 B2u 38 B3u 38 B2u 12 Au 13 Au 27 B1u + 4.472 4.560 4.560 4.599 4.599 4.612 4.674 4.687 + 50 Ag 39 B3u 39 B2u 40 B3u 40 B2u 51 Ag 28 B1u 27 B1g + 4.765 4.765 4.814 4.845 4.970 4.970 4.982 5.047 + 21 B3g 21 B2g 52 Ag 29 B1u 22 B2g 22 B3g 28 B1g 30 B1u + 5.072 5.079 5.130 5.130 5.139 5.389 5.397 5.460 + 53 Ag 31 B1u 41 B2u 41 B3u 14 Au 54 Ag 55 Ag 29 B1g + 5.525 5.525 5.687 5.687 5.799 5.918 5.925 5.925 + 23 B2g 23 B3g 42 B3u 42 B2u 30 B1g 31 B1g 43 B3u 43 B2u + 6.015 6.223 6.293 6.293 6.445 6.921 6.921 7.157 + 56 Ag 32 B1u 44 B3u 44 B2u 57 Ag 45 B3u 45 B2u 32 B1g + 7.718 14.913 15.774 17.200 17.200 + 58 Ag 59 Ag 60 Ag 46 B2u 46 B3u + + Beta MOs, Unrestricted + -- Occupied -- +-11.239 -11.238 -11.238 -11.237 -1.145 -0.844 -0.844 -0.695 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.690 -0.536 -0.507 -0.507 -0.385 + 5 Ag 1 B1g 3 B3u 3 B2u 1 B1u + -- Virtual -- + 0.031 0.037 0.037 0.048 0.072 0.072 0.100 0.102 + 6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g + 0.112 0.112 0.118 0.132 0.133 0.141 0.141 0.143 + 5 B3u 5 B2u 8 Ag 9 Ag 3 B1u 6 B3u 6 B2u 10 Ag + 0.145 0.145 0.165 0.217 0.217 0.268 0.276 0.276 + 2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u + 0.277 0.286 0.290 0.301 0.312 0.339 0.339 0.341 + 12 Ag 4 B1u 5 B1u 4 B1g 13 Ag 9 B3u 9 B2u 3 B2g + 0.341 0.345 0.367 0.375 0.397 0.412 0.412 0.423 + 3 B3g 14 Ag 1 Au 5 B1g 15 Ag 4 B2g 4 B3g 10 B2u + 0.423 0.444 0.457 0.482 0.482 0.485 0.495 0.495 + 10 B3u 6 B1u 16 Ag 11 B3u 11 B2u 6 B1g 12 B3u 12 B2u + 0.509 0.514 0.523 0.523 0.524 0.551 0.553 0.577 + 17 Ag 7 B1u 13 B3u 13 B2u 8 B1u 7 B1g 2 Au 18 Ag + 0.581 0.604 0.604 0.607 0.660 0.692 0.692 0.702 + 9 B1u 5 B2g 5 B3g 19 Ag 8 B1g 14 B3u 14 B2u 20 Ag + 0.726 0.734 0.751 0.751 0.786 0.786 0.814 0.884 + 9 B1g 21 Ag 15 B3u 15 B2u 6 B2g 6 B3g 22 Ag 10 B1u + 0.889 0.889 0.907 0.940 0.940 0.941 0.950 0.951 + 16 B2u 16 B3u 11 B1u 7 B2g 7 B3g 3 Au 23 Ag 17 B3u + 0.951 0.962 0.984 1.003 1.020 1.046 1.046 1.055 + 17 B2u 10 B1g 24 Ag 25 Ag 11 B1g 8 B3g 8 B2g 12 B1u + 1.064 1.066 1.066 1.123 1.123 1.127 1.127 1.143 + 26 Ag 18 B3u 18 B2u 19 B3u 19 B2u 4 Au 12 B1g 27 Ag + 1.156 1.187 1.187 1.189 1.198 1.255 1.255 1.271 + 13 B1u 20 B3u 20 B2u 28 Ag 5 Au 9 B2g 9 B3g 10 B3g + 1.271 1.274 1.274 1.319 1.323 1.365 1.388 1.422 + 10 B2g 21 B3u 21 B2u 29 Ag 13 B1g 14 B1u 30 Ag 31 Ag + 1.448 1.455 1.455 1.463 1.529 1.529 1.533 1.548 + 32 Ag 22 B3u 22 B2u 15 B1u 23 B3u 23 B2u 6 Au 14 B1g + 1.602 1.653 1.653 1.673 1.721 1.738 1.738 1.739 + 16 B1u 11 B2g 11 B3g 15 B1g 7 Au 24 B3u 24 B2u 33 Ag + 1.806 1.819 1.819 1.846 1.860 1.860 1.865 1.920 + 17 B1u 25 B3u 25 B2u 16 B1g 12 B3g 12 B2g 17 B1g 18 B1u + 1.958 1.988 1.988 1.995 1.996 1.996 2.072 2.072 + 34 Ag 26 B3u 26 B2u 35 Ag 13 B2g 13 B3g 27 B3u 27 B2u + 2.081 2.099 2.117 2.212 2.212 2.225 2.278 2.278 + 19 B1u 36 Ag 37 Ag 14 B2g 14 B3g 18 B1g 28 B3u 28 B2u + 2.368 2.381 2.415 2.415 2.427 2.614 2.621 2.640 + 20 B1u 19 B1g 29 B2u 29 B3u 8 Au 38 Ag 20 B1g 39 Ag + 2.793 2.883 2.883 2.910 2.975 3.146 3.151 3.172 + 21 B1u 30 B2u 30 B3u 40 Ag 41 Ag 42 Ag 22 B1u 15 B2g + 3.172 3.217 3.236 3.266 3.274 3.289 3.289 3.390 + 15 B3g 21 B1g 23 B1u 9 Au 24 B1u 31 B3u 31 B2u 22 B1g + 3.413 3.413 3.494 3.494 3.530 3.549 3.583 3.585 + 32 B2u 32 B3u 16 B2g 16 B3g 43 Ag 23 B1g 44 Ag 25 B1u + 3.611 3.611 3.614 3.639 3.639 3.732 3.767 3.767 + 17 B2g 17 B3g 10 Au 33 B3u 33 B2u 24 B1g 18 B3g 18 B2g + 3.825 3.825 3.846 3.886 3.925 3.941 3.949 3.953 + 34 B3u 34 B2u 45 Ag 46 Ag 47 Ag 11 Au 26 B1u 19 B2g + 3.953 3.974 3.974 4.038 4.038 4.063 4.117 4.145 + 19 B3g 35 B3u 35 B2u 36 B3u 36 B2u 48 Ag 49 Ag 25 B1g + 4.208 4.211 4.211 4.259 4.259 4.296 4.296 4.320 + 26 B1g 20 B3g 20 B2g 37 B3u 37 B2u 38 B3u 38 B2u 12 Au + 4.390 4.394 4.484 4.563 4.563 4.608 4.608 4.618 + 13 Au 27 B1u 50 Ag 39 B3u 39 B2u 40 B3u 40 B2u 51 Ag + 4.689 4.695 4.779 4.779 4.820 4.847 4.972 4.972 + 27 B1g 28 B1u 21 B3g 21 B2g 52 Ag 29 B1u 22 B2g 22 B3g + 4.982 5.048 5.075 5.089 5.130 5.130 5.153 5.393 + 28 B1g 30 B1u 53 Ag 31 B1u 41 B2u 41 B3u 14 Au 54 Ag + 5.407 5.459 5.534 5.534 5.691 5.691 5.801 5.922 + 55 Ag 29 B1g 23 B2g 23 B3g 42 B3u 42 B2u 30 B1g 31 B1g + 5.927 5.927 6.017 6.233 6.298 6.298 6.448 6.923 + 43 B3u 43 B2u 56 Ag 32 B1u 44 B3u 44 B2u 57 Ag 45 B2u + 6.923 7.160 7.721 14.921 15.783 17.208 17.208 + 45 B3u 32 B1g 58 Ag 59 Ag 60 Ag 46 B3u 46 B2u + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.566995 0.558938 + 2 C -0.566977 0.558856 + 3 C -0.566977 0.558856 + 4 C -0.566995 0.558938 + 5 H 0.566989 -0.058910 + 6 H 0.566983 -0.058884 + 7 H 0.566989 -0.058910 + 8 H 0.566983 -0.058884 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 2.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z -0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -21.7042 XY -0.0000 YY -21.7042 + XZ -0.0000 YZ 0.0000 ZZ -27.7380 + Octopole Moments (Debye-Ang^2) + XXX 0.0000 XXY 0.0000 XYY 0.0000 + YYY 0.0000 XXZ 0.0000 XYZ -0.0000 + YYZ -0.0000 XZZ 0.0000 YZZ 0.0000 + ZZZ -0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -108.4122 XXXY -0.0000 XXYY -45.3815 + XYYY -0.0000 YYYY -108.4122 XXXZ -0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -30.9184 XYZZ 0.0000 YYZZ -30.9184 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -35.9482 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\MonMar2901:41:042021MonMar2901:41:042021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\HF=-153.706371\\@ + + Total job time: 321367.54s(wall), 9119.61s(cpu) + Mon Mar 29 01:41:04 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + +