diff --git a/QChem/QChem5.0/1630.out b/QChem/QChem5.0/1630.out new file mode 100644 index 0000000..e4f6e80 --- /dev/null +++ b/QChem/QChem5.0/1630.out @@ -0,0 +1,6950 @@ +localhost.localdomain 127.0.0 +Q-Chem Developer Version! Running on 127.0.0.* + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.0, Q-Chem, Inc., Pleasanton, CA (2017) + + 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. Dasgupta, A. L. Dempwolff, + M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, S. Fatehi, + Qingguo Feng, J. Fosso-Tande, Qinghui Ge, A. Ghysels, G. Gidofalvi, + J. Gomes, J. Gonthier, A. Gunina, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, J. E. Herr, E. G. Hohenstein, + Z. C. Holden, Kerwin Hui, 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, A. F. Morrison, J. W. Mullinax, K. Nanda, + T. S. Nguyen-Beck, R. Olivares-Amaya, J. A. Parkhill, T. M. Perrine, + F. Plasser, S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, + 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, L. Vogt, 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, 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 5.0.2 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 5.200.1 (Boston Tea Smuggler). + http://arma.sourceforge.net/ + +Compilation information +----------------------- + + SVN revision | 26645 + SVN branch | trunk + Last SVN revision | 26631 + Last SVN author | myz + Hostname | copper + User | eric + System | Linux-4.14.3-1-ARCH + Processor | x86_64 + Compiler | GNU + C compiler version | 7.2.1 + CXX compiler version | 7.2.1 + Fortran compiler version | 7.2.1 + Configuration time | 2017-12-15 08:34:55 + + + Q-Chem begins on Sun Dec 17 11:35:09 2017 + +Host: copper +0 + + Scratch files written to /tmp/qchem/qchem28207// + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$rem + method = hf + basis = 3-21g + scf_convergence = 11 + thresh = 14 + scf_max_cycles = 1000 + symmetry = false + sym_ignore = true + cc_symmetry = false + n_frozen_core = 0 + cis_n_roots = 3 + cis_singlets = true + cis_triplets = false + frgm_method = stoll + frgm_lpcorr = 0 + purecart = 1111 + local_cis = 2 + ! aux_basis = gen ! def2-SVPD/C + aux_basis = rimp2-cc-pvqz + nn_thresh = 0 + eigslv_meth = 0 + gen_scfman = true + scf_print_frgm = true + cistr_print = 20 +$end + +$rem_frgm + cis_n_roots = 0 +$end + +$molecule +1 1 +-- +0 1 +Ar 0.000000000000000 0.000000000000000 0.0 +-- +1 1 +Li 0.000000000000000 0.000000000000000 2.45 +$end + +$aux_basis +**** +Li 0 +S 5 1.00 + 85.451043080 0.25324236000 + 17.875674410 1.4329803000 + 4.4719337600 0.90772073000 + 2.7154488900 0.23753913000 + 1.1817354400 -0.44771122000 +S 1 1.00 + 0.42837629000 1.0000000000 +S 1 1.00 + 0.16838543000 1.0000000000 +S 1 1.00 + 0.10506578000 1.0000000000 +S 1 1.00 + 0.43326330000E-01 1.0000000000 +P 1 1.00 + 7.1346242900 0.21273138000 +P 1 1.00 + 2.6507292800 0.38815992000 +P 1 1.00 + 0.68766224000 1.4347271700 +P 1 1.00 + 0.33680161000 1.0000000000 +P 1 1.00 + 0.15852579000 1.0000000000 +D 3 1.00 + 3.6695597600 -0.76839821000 + 0.63295635000 1.7744968200 + 0.14763175000 1.2301801800 +S 1 1.00 + 0.0166533 1.0 +P 1 1.00 + 0.0441184 1.0 +D 1 1.00 + 0.0503426 1.0 +**** +Ar 0 +S 3 1.00 + 581.184 -1.01628 + 165.101 3.18488 + 60.0502 -0.287131 +S 1 1.00 + 15.2676 1.00000 +S 1 1.00 + 7.87286 1.00000 +S 1 1.00 + 4.81212 1.00000 +S 1 1.00 + 2.51481 1.00000 +S 1 1.00 + 1.43151 1.00000 +S 1 1.00 + 0.683774 1.00000 +S 1 1.00 + 0.286715 1.00000 +P 3 1.00 + 95.7281 -1.19798 + 23.7126 2.12472 + 9.50489 0.475059 +P 1 1.00 + 3.87991 1.00000 +P 1 1.00 + 2.08975 1.00000 +P 1 1.00 + 1.12555 1.00000 +P 1 1.00 + 0.558344 1.00000 +D 3 1.00 + 82.5392 1.09088 + 26.2760 2.11882 + 9.40744 -0.0599555 +D 1 1.00 + 3.91259 1.00000 +D 1 1.00 + 1.62726 1.00000 +D 1 1.00 + 0.949905 1.00000 +D 1 1.00 + 0.347932 1.00000 +F 1 1.00 + 6.02016 1.00000 +F 2 1.00 + 1.78948 1.00000 + 0.790978 0.558162 +S 1 1.00 + 0.0425875 1.0 +P 1 1.00 + 0.240126 1.0 +D 1 1.00 + 0.209825 1.0 +F 1 1.00 + 0.37158 1.0 +**** +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 Ar 0.0000000000 0.0000000000 0.0000000000 + 2 Li 0.0000000000 0.0000000000 2.4500000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 11.6634977074 hartrees + There are 10 alpha and 10 beta electrons + + Q-Chem warning in module /home/eric/opt/apps/qchem/qchem_trunk_svn/forms1/BasisType.C, line 1718: + + You are not using the predefined 5D/6D in this basis set. + + Requested basis set is 3-21G + There are 7 shells and 22 basis functions + + Total QAlloc Memory Limit 2000 MB + Mega-Array Size 61 MB + MEM_STATIC part 62 MB + + Distance Matrix (Angstroms) + Ar( 1) + Li( 2) 2.450000 + + Requested basis set is rimp2-cc-pVQZ + There are 68 shells and 290 basis functions + A cutoff of 1.0D-14 yielded 28 shell pairs + There are 283 function pairs + Smallest overlap matrix eigenvalue = 9.72E-02 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = -0.0000000019 hartrees +Attempting to make child job directory: /tmp/qchem/qchem28207//Frg1/ +Attempting to make child job directory: /tmp/qchem/qchem28207//Frg2/ +Creating input file /tmp/qchem/qchem28207/Frg1.input +using default PutDataFrgm: nothing +calling putenv with: QCSCRATCH=/tmp/qchem/qchem28207/ +Spawning Job For Fragment 0 +/home/eric/opt/apps/qchem/qchem_trunk_svn/bin/xr.csh /tmp/qchem/qchem28207/Frg1.input stdout Frg1 +/home/eric/opt/apps/qchem/qchem_trunk_svn/exe/qcprog.exe_s +QCSCRATCH is /tmp/qchem/qchem28207/Frg1 +QCFILEPREF is /tmp/qchem/qchem28207/Frg1/ +-- Serial fragment SCF job +/home/eric/opt/apps/qchem/qchem_trunk_svn/exe/qcprog.exe /tmp/qchem/qchem28207/Frg1.input /tmp/qchem/qchem28207/Frg1/ +localhost.localdomain 127.0.0 +Q-Chem Developer Version! Running on 127.0.0.* + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.0, Q-Chem, Inc., Pleasanton, CA (2017) + + 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. Dasgupta, A. L. Dempwolff, + M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, S. Fatehi, + Qingguo Feng, J. Fosso-Tande, Qinghui Ge, A. Ghysels, G. Gidofalvi, + J. Gomes, J. Gonthier, A. Gunina, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, J. E. Herr, E. G. Hohenstein, + Z. C. Holden, Kerwin Hui, 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, A. F. Morrison, J. W. Mullinax, K. Nanda, + T. S. Nguyen-Beck, R. Olivares-Amaya, J. A. Parkhill, T. M. Perrine, + F. Plasser, S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, + 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, L. Vogt, 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, 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 5.0.2 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 5.200.1 (Boston Tea Smuggler). + http://arma.sourceforge.net/ + +Compilation information +----------------------- + + SVN revision | 26645 + SVN branch | trunk + Last SVN revision | 26631 + Last SVN author | myz + Hostname | copper + User | eric + System | Linux-4.14.3-1-ARCH + Processor | x86_64 + Compiler | GNU + C compiler version | 7.2.1 + CXX compiler version | 7.2.1 + Fortran compiler version | 7.2.1 + Configuration time | 2017-12-15 08:34:55 + + + Q-Chem begins on Sun Dec 17 11:35:10 2017 + +Host: copper +0 + + Scratch files written to /tmp/qchem/qchem28207/Frg1// + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$molecule +0 1 + 18 0.0000000000 0.0000000000 0.0000000000 +$end +$rem +METHOD HF +BASIS 3-21G +SCF_CONVERGENCE 11 +THRESH 14 +SCF_MAX_CYCLES 1000 +SYMMETRY FALSE +SYM_IGNORE TRUE +CC_SYMMETRY FALSE +N_FROZEN_CORE 0 +CIS_N_ROOTS 3 +CIS_SINGLETS TRUE +CIS_TRIPLETS FALSE +PURECART 1111 +LOCAL_CIS 2 +AUX_BASIS RIMP2-CC-PVQZ +NN_THRESH 0 +EIGSLV_METH 0 +GEN_SCFMAN TRUE +SCF_PRINT_FRGM TRUE +CISTR_PRINT 20 +!rem_frgm keywords +CIS_N_ROOTS 0 +!required keywords +JOBTYPE SP +SYM_IGNORE TRUE +SUBSYSTEM TRUE +GEN_SCFMAN TRUE +CHILD_INSTRUCTION 2 +SYM_IGNORE TRUE +SCFMI 0 +RI_K 0 +PARI_K 0 +MIN_PARI_K 0 +IARI_K 0 +OCC_RI_K 0 +PURECART 1111 +MEM_STATIC 62 +MEM_TOTAL 2000 +GUI 0 +CHILD_MP 0 +CHILD_MP_ORDERS 0 +FRZ_RELAX 0 +FRZ_RELAX_METHOD 0 +EDA_CLS_ELEC 0 +FRZ_ORTHO_DECOMP 0 +EDA2 FALSE +FRGM_METHOD FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 Ar 0.0000000000 0.0000000000 0.0000000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 0.0000000000 hartrees + There are 9 alpha and 9 beta electrons + + Q-Chem warning in module /home/eric/opt/apps/qchem/qchem_trunk_svn/forms1/BasisType.C, line 1718: + + You are not using the predefined 5D/6D in this basis set. + + Requested basis set is 3-21G + There are 4 shells and 13 basis functions + + Total QAlloc Memory Limit 2000 MB + Mega-Array Size 61 MB + MEM_STATIC part 62 MB + Requested basis set is rimp2-cc-pVQZ + There are 38 shells and 158 basis functions + A cutoff of 1.0D-14 yielded 10 shell pairs + There are 109 function pairs + Smallest overlap matrix eigenvalue = 1.47E-01 + + Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 + + Standard Electronic Orientation quadrupole field applied + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 18.000000 electrons + + ================================================== + GEN_SCFMAN: A general SCF calculation manager + + Authors: + -- Eric Jon Sundstrom 2008-2014 + -- Paul Horn 2010-2015 + -- Yuezhi Mao 2012- + -- Dmitri Zuev 2014 + -- Alec White 2015- + -- David Stuck 2015 + -- Shaama M.S. 2015 + -- Shane Yost 2015- + -- Joonho Lee 2016- + -- David Small 2016- + -- Daniel Levine 2016- + -- Susi Lehtola 2017- + -- Hugh Burton 2017- + ================================================== + Hartree-Fock +Energy prior to optimization (guess energy) = -524.342962462838 +Begin Timing: Total SCF Calculation +begin iterations for algorithm: DIIS +the SCF tolerance is set to 1.00e-11 + 1 -524.3429624628 8.78e-10 00000 + 2 -524.3429624628 9.51e-11 00000 + 3 -524.3429624628 2.43e-11 00000 + 4 -524.3429624628 3.22e-12 00000 Convergence criterion met +Timing for Total SCF: 0.00s (wall), 0.01s (cpu) +Wall 1 = 0 +Clock 1 = 0.01 + ================================================== + Done GEN_SCFMAN + ================================================== + + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +******* -12.243 -9.491 -9.491 -9.491 -1.273 -0.589 -0.589 + -0.589 + -- Virtual -- + 0.734 0.867 0.867 0.867 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 Ar -0.000000 + ---------------------------------------- + Sum of atomic charges = -0.000000 + + ----------------------------------------------------------------- + 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 -11.6838 XY -0.0000 YY -11.6838 + XZ 0.0000 YZ 0.0000 ZZ -11.6838 + 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 -10.4910 XXXY -0.0000 XXYY -3.4970 + XYYY -0.0000 YYYY -10.4910 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -3.4970 XYZZ -0.0000 YYZZ -3.4970 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -10.4910 + ----------------------------------------------------------------- + + STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM + + Translational Enthalpy: 0.889 kcal/mol + Rotational Enthalpy: 0.000 kcal/mol + Vibrational Enthalpy: 0.000 kcal/mol + gas constant (RT): 0.592 kcal/mol + Translational Entropy: 36.983 cal/mol.K + Rotational Entropy: 0.000 cal/mol.K + Vibrational Entropy: 0.000 cal/mol.K + + Total Enthalpy: 1.481 kcal/mol + Total Entropy: 36.983 cal/mol.K + + ----------------------------------------------------------------- + +Archival summary: +1\1\copper\SP\HF\3-21G\r1\eric\SunDec1711:35:102017SunDec1711:35:102017\0\\#,HF,3-21G,\\0,1\Ar\\HF=-524.342962\\@ + + Total job time: 0.10s(wall), 0.09s(cpu) + Sun Dec 17 11:35:10 2017 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + +Done Job For Fragment 0 +calling putenv with: QCSCRATCH=/tmp/qchem +Creating input file /tmp/qchem/qchem28207/Frg2.input +using default PutDataFrgm: nothing +calling putenv with: QCSCRATCH=/tmp/qchem/qchem28207/ +Spawning Job For Fragment 1 +/home/eric/opt/apps/qchem/qchem_trunk_svn/bin/xr.csh /tmp/qchem/qchem28207/Frg2.input stdout Frg2 +/home/eric/opt/apps/qchem/qchem_trunk_svn/exe/qcprog.exe_s +QCSCRATCH is /tmp/qchem/qchem28207/Frg2 +QCFILEPREF is /tmp/qchem/qchem28207/Frg2/ +-- Serial fragment SCF job +/home/eric/opt/apps/qchem/qchem_trunk_svn/exe/qcprog.exe /tmp/qchem/qchem28207/Frg2.input /tmp/qchem/qchem28207/Frg2/ +localhost.localdomain 127.0.0 +Q-Chem Developer Version! Running on 127.0.0.* + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.0, Q-Chem, Inc., Pleasanton, CA (2017) + + 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. Dasgupta, A. L. Dempwolff, + M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, S. Fatehi, + Qingguo Feng, J. Fosso-Tande, Qinghui Ge, A. Ghysels, G. Gidofalvi, + J. Gomes, J. Gonthier, A. Gunina, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, J. E. Herr, E. G. Hohenstein, + Z. C. Holden, Kerwin Hui, 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, A. F. Morrison, J. W. Mullinax, K. Nanda, + T. S. Nguyen-Beck, R. Olivares-Amaya, J. A. Parkhill, T. M. Perrine, + F. Plasser, S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, + 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, L. Vogt, 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, 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 5.0.2 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 5.200.1 (Boston Tea Smuggler). + http://arma.sourceforge.net/ + +Compilation information +----------------------- + + SVN revision | 26645 + SVN branch | trunk + Last SVN revision | 26631 + Last SVN author | myz + Hostname | copper + User | eric + System | Linux-4.14.3-1-ARCH + Processor | x86_64 + Compiler | GNU + C compiler version | 7.2.1 + CXX compiler version | 7.2.1 + Fortran compiler version | 7.2.1 + Configuration time | 2017-12-15 08:34:55 + + + Q-Chem begins on Sun Dec 17 11:35:10 2017 + +Host: copper +0 + + Scratch files written to /tmp/qchem/qchem28207/Frg2// + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$molecule +1 1 + 3 0.0000000000 0.0000000000 2.4500000000 +$end +$rem +METHOD HF +BASIS 3-21G +SCF_CONVERGENCE 11 +THRESH 14 +SCF_MAX_CYCLES 1000 +SYMMETRY FALSE +SYM_IGNORE TRUE +CC_SYMMETRY FALSE +N_FROZEN_CORE 0 +CIS_N_ROOTS 3 +CIS_SINGLETS TRUE +CIS_TRIPLETS FALSE +PURECART 1111 +LOCAL_CIS 2 +AUX_BASIS RIMP2-CC-PVQZ +NN_THRESH 0 +EIGSLV_METH 0 +GEN_SCFMAN TRUE +SCF_PRINT_FRGM TRUE +CISTR_PRINT 20 +!rem_frgm keywords +CIS_N_ROOTS 0 +!required keywords +JOBTYPE SP +SYM_IGNORE TRUE +SUBSYSTEM TRUE +GEN_SCFMAN TRUE +CHILD_INSTRUCTION 2 +SYM_IGNORE TRUE +SCFMI 0 +RI_K 0 +PARI_K 0 +MIN_PARI_K 0 +IARI_K 0 +OCC_RI_K 0 +PURECART 1111 +MEM_STATIC 62 +MEM_TOTAL 2000 +GUI 0 +CHILD_MP 0 +CHILD_MP_ORDERS 0 +FRZ_RELAX 0 +FRZ_RELAX_METHOD 0 +EDA_CLS_ELEC 0 +FRZ_ORTHO_DECOMP 0 +EDA2 FALSE +FRGM_METHOD FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 Li 0.0000000000 0.0000000000 2.4500000000 + ---------------------------------------------------------------- + Nuclear Repulsion Energy = 0.0000000000 hartrees + There are 1 alpha and 1 beta electrons + + Q-Chem warning in module /home/eric/opt/apps/qchem/qchem_trunk_svn/forms1/BasisType.C, line 1718: + + You are not using the predefined 5D/6D in this basis set. + + Requested basis set is 3-21G + There are 3 shells and 9 basis functions + + Total QAlloc Memory Limit 2000 MB + Mega-Array Size 61 MB + MEM_STATIC part 62 MB + Requested basis set is rimp2-cc-pVQZ + There are 30 shells and 132 basis functions + A cutoff of 1.0D-14 yielded 6 shell pairs + There are 57 function pairs + Smallest overlap matrix eigenvalue = 2.16E-01 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = -0.0000000019 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 3.000000 electrons + + ================================================== + GEN_SCFMAN: A general SCF calculation manager + + Authors: + -- Eric Jon Sundstrom 2008-2014 + -- Paul Horn 2010-2015 + -- Yuezhi Mao 2012- + -- Dmitri Zuev 2014 + -- Alec White 2015- + -- David Stuck 2015 + -- Shaama M.S. 2015 + -- Shane Yost 2015- + -- Joonho Lee 2016- + -- David Small 2016- + -- Daniel Levine 2016- + -- Susi Lehtola 2017- + -- Hugh Burton 2017- + ================================================== + Hartree-Fock +Energy prior to optimization (guess energy) = -7.187085969571 +Begin Timing: Total SCF Calculation +begin iterations for algorithm: DIIS +the SCF tolerance is set to 1.00e-11 + 1 -7.1870859696 9.98e-04 00000 + 2 -7.1870943753 1.27e-04 00000 + 3 -7.1870945169 1.63e-06 00000 + 4 -7.1870945170 1.05e-09 00000 + 5 -7.1870945170 3.75e-15 00000 Convergence criterion met +Timing for Total SCF: 0.00s (wall), 0.00s (cpu) +Wall 1 = 0 +Clock 1 = 0.01 + ================================================== + Done GEN_SCFMAN + ================================================== + + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- + -2.769 + -- Virtual -- + -0.194 -0.128 -0.128 -0.128 0.003 0.005 0.005 0.005 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 Li 1.000000 + ---------------------------------------- + Sum of atomic charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 4.8032 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 11.7679 + Tot 11.7679 + Quadrupole Moments (Debye-Ang) + XX -0.4026 XY 0.0000 YY -0.4026 + XZ -0.0000 YZ 0.0000 ZZ 28.4286 + Octopole Moments (Debye-Ang^2) + XXX -0.0000 XXY 0.0000 XYY -0.0000 + YYY 0.0000 XXZ -0.9864 XYZ 0.0000 + YYZ -0.9864 XZZ -0.0000 YZZ 0.0000 + ZZZ 67.6772 + Hexadecapole Moments (Debye-Ang^3) + XXXX -0.1484 XXXY 0.0000 XXYY -0.0495 + XYYY 0.0000 YYYY -0.1484 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 + XXZZ -2.4663 XYZZ 0.0000 YYZZ -2.4663 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ 158.4104 + ----------------------------------------------------------------- + + STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM + + Translational Enthalpy: 0.889 kcal/mol + Rotational Enthalpy: 0.000 kcal/mol + Vibrational Enthalpy: 0.000 kcal/mol + gas constant (RT): 0.592 kcal/mol + Translational Entropy: 31.798 cal/mol.K + Rotational Entropy: 0.000 cal/mol.K + Vibrational Entropy: 0.000 cal/mol.K + + Total Enthalpy: 1.481 kcal/mol + Total Entropy: 31.798 cal/mol.K + + ----------------------------------------------------------------- + +Archival summary: +1\1\copper\SP\HF\3-21G\i1(1+,1)\eric\SunDec1711:35:102017SunDec1711:35:102017\0\\#,HF,3-21G,\\1,1\Li\\HF=-7.18709452\\@ + + Total job time: 0.09s(wall), 0.09s(cpu) + Sun Dec 17 11:35:10 2017 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + +Done Job For Fragment 1 +calling putenv with: QCSCRATCH=/tmp/qchem + + ================================================== + GEN_SCFMAN: A general SCF calculation manager + + Authors: + -- Eric Jon Sundstrom 2008-2014 + -- Paul Horn 2010-2015 + -- Yuezhi Mao 2012- + -- Dmitri Zuev 2014 + -- Alec White 2015- + -- David Stuck 2015 + -- Shaama M.S. 2015 + -- Shane Yost 2015- + -- Joonho Lee 2016- + -- David Small 2016- + -- Daniel Levine 2016- + -- Susi Lehtola 2017- + -- Hugh Burton 2017- + ================================================== +Performing Restricted Closed Shell SCFMI +Doing AO based SCFMI + Hartree-Fock +performing fock build before subrot guess so that all methods have access +Energy prior to optimization (guess energy) = -531.527419331833 +Begin Timing: Total SCF Calculation +begin iterations for algorithm: DIIS +the SCF tolerance is set to 1.00e-11 + 1 -531.5274193318 2.63e-03 00000 + 2 -531.5289981360 7.79e-04 00000 + 3 -531.5291509288 4.13e-05 00000 + 4 -531.5291511692 1.19e-05 00000 + 5 -531.5291511906 1.86e-06 00000 + 6 -531.5291511911 2.20e-07 00000 + 7 -531.5291511911 2.75e-08 00000 + 8 -531.5291511911 2.51e-09 00000 + 9 -531.5291511911 1.30e-10 00000 + 10 -531.5291511911 4.90e-12 00000 Convergence criterion met +Timing for Total SCF: 0.00s (wall), 0.04s (cpu) +SCFMI Energy -531.5291511911 + 0.00000 + Total energy in the final basis set = -531.5291511911 + ================================================== + The end of Object-Oriented SCFman: SCFMI + ================================================== +Wall 1 = 0 +Clock 1 = 0.0464310013 + ================================================== + Done GEN_SCFMAN + ================================================== + +FRGM_SUM_NLINOR = 22, GLOBAL NLINOR = 22 + + +-------------Entering Almo-RCIS with CT correction----------- + +FrgNIJTyp + -1 + 0 +FrgNShell + 10 + 21983 +FrgMaxK2 + 409465288 + 32766 +FrgIJEnd + 409465232 + 32766 +Fragment 1 +LShell +[matrix size: 0x1] +FrgIJType +[matrix size: 0x1] +FrgIJIndx +[matrix size: 0x1] +Fragment 2 +LShell +[matrix size: 0x1] +FrgIJType +[matrix size: 0x1] +FrgIJIndx +[matrix size: 0x1] +isnn + 1 0 + 0 1 +NFrgPair 2 +FrgPairList + 0 1 + 0 1 +Created directory /tmp/qchem/qchem28207/FrgData +Ov_tot: 44 Ov_a: 44 Ov_c: 0 +NBas 22 +constructing A,superS +Frg 0 MO coef: + -9.8542e-01 3.1025e-01 1.6319e-03 1.0081e-15 3.8687e-15 -8.4810e-02 6.7103e-03 3.5673e-16 3.2909e-17 6.6468e-02 2.5329e-02 -1.1867e-15 1.7352e-16 + -5.4426e-02 -9.8029e-01 -5.4058e-03 -3.4860e-15 -1.2912e-14 5.0498e-01 -4.1134e-02 -2.2038e-15 -8.2664e-17 -4.2848e-01 -1.6402e-01 7.7107e-15 -1.0371e-15 + 1.1396e-16 1.1144e-16 -2.3265e-12 -1.2848e-03 9.7451e-01 -2.0511e-16 2.7226e-15 -1.2263e-05 -3.0155e-01 5.2765e-16 5.2981e-16 2.0105e-06 -3.4351e-01 + 1.4601e-16 -3.3130e-16 6.5548e-13 -9.7451e-01 -1.2848e-03 1.5605e-16 -1.5687e-14 3.0155e-01 -1.2263e-05 5.7134e-16 1.4281e-14 3.4351e-01 2.0105e-06 + -3.5142e-05 -4.8434e-03 9.7438e-01 6.5219e-13 2.3268e-12 1.5826e-02 2.9579e-01 1.5566e-14 2.9962e-15 -1.3407e-01 3.2163e-01 -1.3126e-14 1.0171e-16 + 1.7937e-02 -1.3703e-01 7.0563e-05 8.1111e-16 1.7759e-16 -6.5671e-01 8.7473e-02 4.1013e-15 -1.1922e-15 1.7263e+00 6.6918e-01 -3.1511e-14 3.9072e-15 + -3.7266e-16 7.1551e-17 -1.8305e-13 -1.0099e-04 7.6597e-02 5.1636e-16 -6.3370e-15 2.7217e-05 6.6924e-01 -1.9544e-15 -1.6412e-15 -6.9735e-06 1.1915e+00 + -2.7501e-16 1.3482e-16 5.1590e-14 -7.6597e-02 -1.0099e-04 -3.5423e-16 3.5028e-14 -6.6924e-01 2.7217e-05 -1.8995e-15 -4.9320e-14 -1.1915e+00 -6.9735e-06 + 2.0259e-05 -1.0163e-03 7.6953e-02 5.1785e-14 1.8403e-13 -3.1936e-02 -6.4977e-01 -3.4400e-14 -6.4751e-15 4.5230e-01 -1.1134e+00 4.5464e-14 -4.0349e-16 + -8.4546e-03 4.9652e-02 -6.4361e-05 -7.0906e-16 4.3581e-17 -4.7345e-01 -1.9629e-02 2.1662e-17 2.2725e-15 -1.6302e+00 -6.3725e-01 3.0029e-14 -3.5775e-15 + 2.7800e-16 2.1240e-16 5.2191e-14 2.8833e-05 -2.1870e-02 2.9821e-16 -4.6161e-15 1.9179e-05 4.7160e-01 2.0563e-15 1.3232e-15 7.0634e-06 -1.2069e+00 + 2.8401e-16 -1.1767e-16 -1.4713e-14 2.1870e-02 2.8833e-05 -3.7711e-16 2.5335e-14 -4.7160e-01 1.9179e-05 1.8651e-15 4.9912e-14 1.2069e+00 7.0634e-06 + -1.9716e-05 4.3816e-04 -2.2097e-02 -1.5268e-14 -5.3286e-14 -3.3635e-02 -4.8887e-01 -2.5719e-14 -4.4745e-15 -4.2308e-01 1.1224e+00 -4.5846e-14 5.3146e-16 +Frg 1 MO coef: + -9.9088e-01 -1.8065e-01 1.8540e-17 -4.5121e-16 6.2297e-02 -1.1936e-17 -2.3143e-15 9.1889e-02 -7.4997e-02 + -6.4133e-02 3.0979e-01 -1.2260e-16 8.6762e-16 -4.8119e-02 1.8239e-16 3.5845e-14 -1.4157e+00 7.1180e-01 + -3.4601e-16 -1.7799e-15 -9.3723e-08 4.7525e-01 -6.9746e-16 1.8298e-08 -1.1420e+00 -2.8762e-14 1.4374e-15 + -3.6485e-17 4.4142e-16 -4.7525e-01 -9.3723e-08 -3.6972e-16 -1.1420e+00 -1.8298e-08 1.6627e-17 -1.0291e-16 + 2.5880e-03 2.3548e-01 2.0846e-16 1.0259e-15 1.4970e-01 4.2734e-17 1.1291e-14 -5.0403e-01 -1.0946e+00 + 2.3909e-02 6.8062e-01 3.3211e-16 1.7307e-15 -3.0269e-01 -1.5451e-16 -3.3637e-14 1.3302e+00 -5.0743e-01 + 1.0011e-16 -1.9437e-15 -1.2691e-07 6.4352e-01 -1.0810e-15 -1.6926e-08 1.0564e+00 2.6589e-14 -1.1558e-15 + -5.0983e-17 -2.7119e-16 -6.4352e-01 -1.2691e-07 -1.9631e-16 1.0564e+00 1.6926e-08 -1.4746e-16 -5.5153e-17 + -2.5073e-04 1.7163e-01 -6.2381e-16 1.9506e-15 8.4521e-01 -1.2164e-16 -9.2169e-15 4.0535e-01 7.8864e-01 + J using almo-motran + 1 2 3 4 5 6 + 1 0.0176166 0.0005267 -0.0000000 0.0000000 -0.0045022 -0.0043326 + 2 0.0005267 0.0150189 -0.0000000 -0.0000000 -0.0044128 0.0046624 + 3 -0.0000000 -0.0000000 0.0145764 -0.0000000 0.0000000 0.0000000 + 4 0.0000000 -0.0000000 -0.0000000 0.0145764 -0.0000000 -0.0000000 + 5 -0.0045022 -0.0044128 0.0000000 -0.0000000 0.0297560 0.0057919 + 6 -0.0043326 0.0046624 0.0000000 -0.0000000 0.0057919 0.0146758 + 7 0.0000000 0.0000000 0.0062176 -0.0000000 -0.0000000 -0.0000000 + 8 -0.0000000 -0.0000000 -0.0000000 0.0062176 0.0000000 0.0000000 + 9 -0.0004868 0.0071246 0.0000000 0.0000000 -0.0185386 0.0055791 + 10 -0.0062397 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-0.3588066 + 248 -0.0000000 + 249 -0.0000000 + 250 0.5576517 + Calculating (ij|Q)... + Memory allocation information: + Mu-Nu batch size chosen = 800 + Available memory = 59.12589264 MB + Per orbital we have 0.07934570 MB + So orbital batch size is = 130 + 1st transformation : Offset = 0 Length = 1364800 + 2nd transformation : Offset = 7646000 Length = 104000 + Form bijP = (ij|P) + ~~~~~ Some AOInts input ~~~~ + MO batch size: 130 mu-nu batch size: 800 + MONum 10 10 + MOBeg 1 1 + Calculating (ib|Q)... + Memory allocation information: + Mu-Nu batch size chosen = 800 + Available memory = 59.12589264 MB + Per orbital we have 0.07934570 MB + So orbital batch size is = 130 + 1st transformation : Offset = 0 Length = 1364800 + 2nd transformation : Offset = 7625200 Length = 124800 + Form biaP = (ia|P) + ~~~~~ Some AOInts input ~~~~ + MO batch size: 130 mu-nu batch size: 800 + MONum 10 12 + MOBeg 1 127 + Finished RI set + +in RIcorrection +Sg + -1.2602e-05 1.2709e-05 2.3236e-16 -2.7116e-16 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-0.0000000 + 13 -0.0000000 0.0000000 + 14 0.0000000 -0.0000000 + 15 0.0000299 0.0000505 + 16 -0.0000000 -0.0000001 + 17 -0.0000000 0.0000000 + 18 0.0000000 -0.0000000 + 19 0.0000000 0.0000001 + 20 0.0000299 0.0000505 + 21 -0.0023049 -0.0082075 + 22 -0.0018224 0.0155686 + 23 0.0000000 -0.0000000 + 24 -0.0000000 -0.0000000 + 25 -0.0069541 -0.0216057 + 26 -0.0050497 0.0350643 + 27 0.0000000 -0.0000000 + 28 -0.0000000 0.0000000 + 29 -0.0000000 -0.0000000 + 30 -0.0000000 0.0000000 + 31 -0.0005847 -0.0009681 + 32 -0.0000000 -0.0000000 + 33 -0.0000000 -0.0000000 + 34 -0.0000000 0.0000000 + 35 0.0000000 0.0000000 + 36 -0.0005847 -0.0009681 + 37 0.0903287 -0.0986780 + 38 0.0000000 -0.0000000 + 39 0.0000000 0.0000000 + 40 0.1132106 0.3324391 + 41 -0.0000000 0.0000000 + 42 0.0000000 -0.0000000 + 43 2.5081721 -0.0139803 + 44 -0.0139803 2.4841896 +----------------------------------- + CT corrected Almo-CIS result +----------------------------------- + Excited state 1 + excitation energy (eV) 24.3999144 + total energy (Eh) -530.6324708 + oscillator strength 0.3117157 + x= -0.7221141 y= 0.0009012 z= 0.0000000 + + Excited state 2 + excitation energy (eV) 24.3999144 + total energy (Eh) -530.6324708 + oscillator strength 0.3117157 + x= 0.0009012 y= 0.7221141 z= 0.0000000 + + Excited state 3 + excitation energy (eV) 25.0800334 + total energy (Eh) -530.6074769 + oscillator strength 0.3703647 + x= -0.0000000 y= 0.0000000 z= -0.7763752 + + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- + 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 + 0.000 0.000 + -- Virtual -- + 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 + 0.000 0.000 0.000 0.000 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 Ar 0.000000 + 2 Li 1.000000 + ---------------------------------------- + Sum of atomic charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 4.8032 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 11.6185 + Tot 11.6185 + Quadrupole Moments (Debye-Ang) + XX -12.0538 XY -0.0000 YY -12.0538 + XZ -0.0000 YZ 0.0000 ZZ 16.7160 + Octopole Moments (Debye-Ang^2) + XXX -0.0000 XXY 0.0000 XYY -0.0000 + YYY 0.0000 XXZ -1.0765 XYZ -0.0000 + YYZ -1.0765 XZZ -0.0000 YZZ 0.0000 + ZZZ 67.4770 + Hexadecapole Moments (Debye-Ang^3) + XXXX -10.5537 XXXY -0.0000 XXYY -3.5179 + XYYY -0.0000 YYYY -10.5537 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 + XXZZ -5.9691 XYZZ -0.0000 YYZZ -5.9691 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ 147.9697 + ----------------------------------------------------------------- +Archival summary: +1\1\copper\SP\HF\3-21G\r1i1(1+,1)\eric\SunDec1711:35:102017SunDec1711:35:102017\0\\#,HF,3-21G,\\1,1\Ar\Li,1,2.45\\HF=-531.529151\\@ + + Total job time: 0.59s(wall), 0.31s(cpu) + Sun Dec 17 11:35:10 2017 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* diff --git a/regressionfiles.yaml b/regressionfiles.yaml index 603b98a..c7a2cf9 100644 --- a/regressionfiles.yaml +++ b/regressionfiles.yaml @@ -1100,6 +1100,7 @@ regressions: - loc_entry: QChem/QChem4.4/full_2.out - loc_entry: QChem/QChem4.4/srtlg.out - loc_entry: QChem/QChem4.4/top.out + - loc_entry: QChem/QChem5.0/1630.out - loc_entry: QChem/QChem5.0/438.out - loc_entry: QChem/QChem5.0/Si.out - loc_entry: QChem/QChem5.0/argon.out