mFile = /scratch/qctk/qctk_2010.01.12/bin/mpi/machines Process 0 of 1 is on amdman1.q-chem.com - thread support 1 initial socket setup ...start initial socket setup ...done now start server 0 ... Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Q-Chem, Version 3.1, Q-Chem, Inc., Pittsburgh, PA (2007). Additional authors for Version 3.1: Z. Gan, Y. Zhao, N. E. Schultz, D. Truhlar, E. Epifanovsky and M. Oana. Additional authors for Version 3.2: R. Baer, B. R. Brooks, D. Casanova, J.-D. Chai, C.-L. Cheng, C. Cramer, D. Crittenden, A. Ghysels, G. Hawkins, E. G. Hohenstein, C. Kelley, W. Kurlancheek, D. Liotard, E. Livshits, P. Manohar, A. Marenich, D. Neuhauser, R. Olson, M. A. Rohrdanz, K. S. Thanthiriwatte, A. J. W. Thom, V. Vanovschi, C. F. Williams, Q. Wu and Z.-Q. You. Intel X86 Linux Version Q-chem begins on Wed Jan 13 10:03:34 2010 Parallel job on 1 processors theFileMan(): MAXOPENFILES=974 MAX_SUB_FILE_NUM=16 Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment Test of wB97X-2(TQZ) functional (long-range corrected double-hybrid functional) Geometry optimization and frequency calculation on LiH, followed by single-point calculations with larger basis sets. Ref1: J.-D. Chai and M. Head-Gordon, J. Chem. Phys. (2009), in press. Ref2: J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008). $end $molecule 0 1 H Li H 1.6 $end $rem jobtype opt exchange omegaB97X-2(TQZ) correlation mp2 basis cc-pvdz $end -------------------------------------------------------------- Writing REM_CC_EA 0 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.200000 2 Li 0.000000 0.000000 0.400000 ---------------------------------------------------- Molecular Point Group C*v NOp =*** Largest Abelian Subgroup C2v NOp = 1 Nuclear Repulsion Energy = 0.9922072702 hartrees There are 2 alpha and 2 beta electrons Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions Total QAlloc Memory Limit 2000 MB Mega-Array Size 61 MB MEM_STATIC part 62 MB A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.58E-02 Multipole matrices computed through 2nd order Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000002 hartrees Finite diff step size: 1.89e-03 a.u. Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.001000 0.000000 -1.200000 2 Li 0.000000 0.000000 0.400000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9922070765 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.58E-02 Multipole matrices computed through 2nd order Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -7.8339136319 1.71E-02 2 -8.0240594387 8.77E-03 3 -8.0317438489 2.24E-03 4 -8.0325823648 4.26E-04 5 -8.0326701311 1.09E-04 6 -8.0326762821 1.12E-05 7 -8.0326763118 1.40E-06 8 -8.0326763123 1.34E-07 9 -8.0326763123 1.97E-08 10 -8.0326763123 2.43E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.95 s wall 2.17 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000171867 au abab correlation energy = -0.0106933670 au bbbb correlation energy = -0.0000171867 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107277405 au MP2 total energy = -8.0434040527 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.304 -0.296 -- Virtual -- 0.005 0.044 0.044 0.101 0.152 0.170 0.170 0.277 0.354 0.354 0.357 0.357 0.569 0.873 1.721 1.721 1.886 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.101110 2 Li 0.101110 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0000 Z 5.8865 Tot 5.8865 Quadrupole Moments (Debye-Ang) XX -5.5684 XY 0.0000 YY -5.5684 XZ 0.0022 YZ 0.0000 ZZ -6.8117 Octapole Moments (Debye-Ang^2) XXX -0.0121 XXY 0.0000 XYY -0.0040 YYY 0.0000 XXZ 4.2452 XYZ 0.0000 YYZ 4.2452 XZZ -0.0049 YZZ 0.0000 ZZZ 13.6038 Hexadecapole Moments (Debye-Ang^3) XXXX -13.7521 XXXY 0.0000 XXYY -4.5840 XYYY 0.0000 YYYY -13.7521 XXXZ 0.0088 XXYZ 0.0000 XYYZ 0.0029 YYYZ 0.0000 XXZZ -7.5677 XYZZ 0.0000 YYZZ -7.5677 XZZZ 0.0091 YZZZ 0.0000 ZZZZ -31.7956 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H -0.001000 0.000000 -1.200000 2 Li 0.000000 0.000000 0.400000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9922070765 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.58E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326761125 1.64E-05 2 -8.0326763004 6.05E-06 3 -8.0326763118 1.12E-06 4 -8.0326763122 1.97E-07 5 -8.0326763122 4.78E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.98 s wall 1.10 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000171867 au abab correlation energy = -0.0106933670 au bbbb correlation energy = -0.0000171867 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107277405 au MP2 total energy = -8.0434040528 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.304 -0.296 -- Virtual -- 0.005 0.044 0.044 0.101 0.152 0.170 0.170 0.277 0.354 0.354 0.357 0.357 0.569 0.873 1.721 1.721 1.886 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.101110 2 Li 0.101110 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0000 Z 5.8865 Tot 5.8865 Quadrupole Moments (Debye-Ang) XX -5.5684 XY 0.0000 YY -5.5684 XZ -0.0022 YZ 0.0000 ZZ -6.8117 Octapole Moments (Debye-Ang^2) XXX 0.0121 XXY 0.0000 XYY 0.0040 YYY 0.0000 XXZ 4.2452 XYZ 0.0000 YYZ 4.2452 XZZ 0.0049 YZZ 0.0000 ZZZ 13.6038 Hexadecapole Moments (Debye-Ang^3) XXXX -13.7521 XXXY 0.0000 XXYY -4.5840 XYYY 0.0000 YYYY -13.7521 XXXZ -0.0088 XXYZ 0.0000 XYYZ -0.0029 YYYZ 0.0000 XXZZ -7.5677 XYZZ 0.0000 YYZZ -7.5677 XZZZ -0.0091 YZZZ 0.0000 ZZZZ -31.7956 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.001000 -1.200000 2 Li 0.000000 0.000000 0.400000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9922070765 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.58E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326762124 1.16E-05 2 -8.0326763063 4.28E-06 3 -8.0326763120 7.92E-07 4 -8.0326763123 1.39E-07 5 -8.0326763123 3.38E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.01 s wall 1.13 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000171867 au abab correlation energy = -0.0106933670 au bbbb correlation energy = -0.0000171867 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107277405 au MP2 total energy = -8.0434040528 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.304 -0.296 -- Virtual -- 0.005 0.044 0.044 0.101 0.152 0.170 0.170 0.277 0.354 0.354 0.357 0.357 0.569 0.873 1.721 1.721 1.886 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.101110 2 Li 0.101110 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0037 Z 5.8865 Tot 5.8865 Quadrupole Moments (Debye-Ang) XX -5.5684 XY 0.0000 YY -5.5684 XZ 0.0000 YZ 0.0022 ZZ -6.8117 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0040 XYY 0.0000 YYY -0.0121 XXZ 4.2452 XYZ 0.0000 YYZ 4.2452 XZZ 0.0000 YZZ -0.0049 ZZZ 13.6038 Hexadecapole Moments (Debye-Ang^3) XXXX -13.7521 XXXY 0.0000 XXYY -4.5840 XYYY 0.0000 YYYY -13.7521 XXXZ 0.0000 XXYZ 0.0029 XYYZ 0.0000 YYYZ 0.0088 XXZZ -7.5677 XYZZ 0.0000 YYZZ -7.5677 XZZZ 0.0000 YZZZ 0.0091 ZZZZ -31.7956 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 -0.001000 -1.200000 2 Li 0.000000 0.000000 0.400000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9922070765 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.58E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326761125 1.64E-05 2 -8.0326763004 6.05E-06 3 -8.0326763118 1.12E-06 4 -8.0326763122 1.97E-07 5 -8.0326763123 4.78E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.00 s wall 1.11 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000171867 au abab correlation energy = -0.0106933670 au bbbb correlation energy = -0.0000171867 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107277405 au MP2 total energy = -8.0434040527 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.304 -0.296 -- Virtual -- 0.005 0.044 0.044 0.101 0.152 0.170 0.170 0.277 0.354 0.354 0.357 0.357 0.569 0.873 1.721 1.721 1.886 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.101110 2 Li 0.101110 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0037 Z 5.8865 Tot 5.8865 Quadrupole Moments (Debye-Ang) XX -5.5684 XY 0.0000 YY -5.5684 XZ 0.0000 YZ -0.0022 ZZ -6.8117 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0040 XYY 0.0000 YYY 0.0121 XXZ 4.2452 XYZ 0.0000 YYZ 4.2452 XZZ 0.0000 YZZ 0.0049 ZZZ 13.6038 Hexadecapole Moments (Debye-Ang^3) XXXX -13.7521 XXXY 0.0000 XXYY -4.5840 XYYY 0.0000 YYYY -13.7521 XXXZ 0.0000 XXYZ -0.0029 XYYZ 0.0000 YYYZ -0.0088 XXZZ -7.5677 XYZZ 0.0000 YYZZ -7.5677 XZZZ 0.0000 YZZZ -0.0091 ZZZZ -31.7956 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.199000 2 Li 0.000000 0.000000 0.400000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9928277876 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.57E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0327579633 3.38E-05 2 -8.0326734326 5.25E-06 3 -8.0326734378 1.44E-06 4 -8.0326734384 4.74E-07 5 -8.0326734385 7.68E-08 6 -8.0326734385 1.11E-08 7 -8.0326734385 2.64E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.41 s wall 1.54 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000172248 au abab correlation energy = -0.0106941199 au bbbb correlation energy = -0.0000172248 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107285694 au MP2 total energy = -8.0434020079 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.304 -0.296 -- Virtual -- 0.005 0.044 0.044 0.101 0.152 0.170 0.170 0.277 0.354 0.354 0.357 0.357 0.570 0.873 1.721 1.721 1.886 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.100726 2 Li 0.100726 ---------------------------------------- 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 5.8845 Tot 5.8845 Quadrupole Moments (Debye-Ang) XX -5.5673 XY 0.0000 YY -5.5673 XZ 0.0000 YZ 0.0000 ZZ -6.8065 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2415 XYZ 0.0000 YYZ 4.2415 XZZ 0.0000 YZZ 0.0000 ZZZ 13.5875 Hexadecapole Moments (Debye-Ang^3) XXXX -13.7454 XXXY 0.0000 XXYY -4.5818 XYYY 0.0000 YYYY -13.7454 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.5592 XYZZ 0.0000 YYZZ -7.5592 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -31.7469 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.201000 2 Li 0.000000 0.000000 0.400000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9915875280 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.59E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0325097550 6.55E-05 2 -8.0326789276 8.58E-06 3 -8.0326789385 1.67E-06 4 -8.0326789391 5.26E-07 5 -8.0326789392 9.81E-08 6 -8.0326789392 2.59E-08 7 -8.0326789392 2.57E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.38 s wall 1.58 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000171489 au abab correlation energy = -0.0106926207 au bbbb correlation energy = -0.0000171489 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107269184 au MP2 total energy = -8.0434058576 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.304 -0.296 -- Virtual -- 0.005 0.044 0.044 0.101 0.152 0.170 0.170 0.277 0.354 0.354 0.357 0.357 0.569 0.873 1.721 1.721 1.887 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.101493 2 Li 0.101493 ---------------------------------------- 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 5.8885 Tot 5.8885 Quadrupole Moments (Debye-Ang) XX -5.5696 XY 0.0000 YY -5.5696 XZ 0.0000 YZ 0.0000 ZZ -6.8169 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2489 XYZ 0.0000 YYZ 4.2489 XZZ 0.0000 YZZ 0.0000 ZZZ 13.6200 Hexadecapole Moments (Debye-Ang^3) XXXX -13.7588 XXXY 0.0000 XXYY -4.5863 XYYY 0.0000 YYYY -13.7588 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.5762 XYZZ 0.0000 YYZZ -7.5762 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -31.8444 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.200000 2 Li 0.001000 0.000000 0.400000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9922070765 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.58E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0327607976 3.38E-05 2 -8.0326763064 5.24E-06 3 -8.0326763116 1.44E-06 4 -8.0326763122 4.73E-07 5 -8.0326763123 7.67E-08 6 -8.0326763123 1.11E-08 7 -8.0326763123 2.60E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.40 s wall 1.54 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000171867 au abab correlation energy = -0.0106933671 au bbbb correlation energy = -0.0000171867 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107277406 au MP2 total energy = -8.0434040529 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.304 -0.296 -- Virtual -- 0.005 0.044 0.044 0.101 0.152 0.170 0.170 0.277 0.354 0.354 0.357 0.357 0.569 0.873 1.721 1.721 1.886 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.101110 2 Li 0.101110 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0000 Z 5.8865 Tot 5.8865 Quadrupole Moments (Debye-Ang) XX -5.5684 XY 0.0000 YY -5.5684 XZ 0.0036 YZ 0.0000 ZZ -6.8117 Octapole Moments (Debye-Ang^2) XXX -0.0046 XXY 0.0000 XYY -0.0015 YYY 0.0000 XXZ 4.2452 XYZ 0.0000 YYZ 4.2452 XZZ -0.0019 YZZ 0.0000 ZZZ 13.6038 Hexadecapole Moments (Debye-Ang^3) XXXX -13.7521 XXXY 0.0000 XXYY -4.5840 XYYY 0.0000 YYYY -13.7521 XXXZ 0.0040 XXYZ 0.0000 XYYZ 0.0013 YYYZ 0.0000 XXZZ -7.5677 XYZZ 0.0000 YYZZ -7.5677 XZZZ 0.0045 YZZZ 0.0000 ZZZZ -31.7956 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.200000 2 Li -0.001000 0.000000 0.400000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9922070765 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.58E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326761125 1.64E-05 2 -8.0326763004 6.05E-06 3 -8.0326763118 1.12E-06 4 -8.0326763122 1.97E-07 5 -8.0326763123 4.79E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.00 s wall 1.11 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000171867 au abab correlation energy = -0.0106933670 au bbbb correlation energy = -0.0000171867 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107277405 au MP2 total energy = -8.0434040528 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.304 -0.296 -- Virtual -- 0.005 0.044 0.044 0.101 0.152 0.170 0.170 0.277 0.354 0.354 0.357 0.357 0.569 0.873 1.721 1.721 1.886 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.101110 2 Li 0.101110 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0000 Z 5.8865 Tot 5.8865 Quadrupole Moments (Debye-Ang) XX -5.5684 XY 0.0000 YY -5.5684 XZ -0.0036 YZ 0.0000 ZZ -6.8117 Octapole Moments (Debye-Ang^2) XXX 0.0046 XXY 0.0000 XYY 0.0015 YYY 0.0000 XXZ 4.2452 XYZ 0.0000 YYZ 4.2452 XZZ 0.0019 YZZ 0.0000 ZZZ 13.6038 Hexadecapole Moments (Debye-Ang^3) XXXX -13.7521 XXXY 0.0000 XXYY -4.5840 XYYY 0.0000 YYYY -13.7521 XXXZ -0.0040 XXYZ 0.0000 XYYZ -0.0013 YYYZ 0.0000 XXZZ -7.5677 XYZZ 0.0000 YYZZ -7.5677 XZZZ -0.0045 YZZZ 0.0000 ZZZZ -31.7956 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.200000 2 Li 0.000000 0.001000 0.400000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9922070765 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.58E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326762124 1.16E-05 2 -8.0326763063 4.28E-06 3 -8.0326763120 7.92E-07 4 -8.0326763123 1.39E-07 5 -8.0326763123 3.41E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.99 s wall 1.10 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000171867 au abab correlation energy = -0.0106933670 au bbbb correlation energy = -0.0000171867 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107277405 au MP2 total energy = -8.0434040528 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.304 -0.296 -- Virtual -- 0.005 0.044 0.044 0.101 0.152 0.170 0.170 0.277 0.354 0.354 0.357 0.357 0.569 0.873 1.721 1.721 1.886 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.101110 2 Li 0.101110 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0037 Z 5.8865 Tot 5.8865 Quadrupole Moments (Debye-Ang) XX -5.5684 XY 0.0000 YY -5.5684 XZ 0.0000 YZ 0.0036 ZZ -6.8117 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0015 XYY 0.0000 YYY -0.0046 XXZ 4.2452 XYZ 0.0000 YYZ 4.2452 XZZ 0.0000 YZZ -0.0019 ZZZ 13.6038 Hexadecapole Moments (Debye-Ang^3) XXXX -13.7521 XXXY 0.0000 XXYY -4.5840 XYYY 0.0000 YYYY -13.7521 XXXZ 0.0000 XXYZ 0.0013 XYYZ 0.0000 YYYZ 0.0040 XXZZ -7.5677 XYZZ 0.0000 YYZZ -7.5677 XZZZ 0.0000 YZZZ 0.0045 ZZZZ -31.7956 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.200000 2 Li 0.000000 -0.001000 0.400000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9922070765 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.58E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326761125 1.64E-05 2 -8.0326763004 6.05E-06 3 -8.0326763118 1.12E-06 4 -8.0326763123 1.97E-07 5 -8.0326763123 4.78E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.00 s wall 1.11 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000171867 au abab correlation energy = -0.0106933670 au bbbb correlation energy = -0.0000171867 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107277405 au MP2 total energy = -8.0434040528 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.304 -0.296 -- Virtual -- 0.005 0.044 0.044 0.101 0.152 0.170 0.170 0.277 0.354 0.354 0.357 0.357 0.569 0.873 1.721 1.721 1.886 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.101110 2 Li 0.101110 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0037 Z 5.8865 Tot 5.8865 Quadrupole Moments (Debye-Ang) XX -5.5684 XY 0.0000 YY -5.5684 XZ 0.0000 YZ -0.0036 ZZ -6.8117 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0015 XYY 0.0000 YYY 0.0046 XXZ 4.2452 XYZ 0.0000 YYZ 4.2452 XZZ 0.0000 YZZ 0.0019 ZZZ 13.6038 Hexadecapole Moments (Debye-Ang^3) XXXX -13.7521 XXXY 0.0000 XXYY -4.5840 XYYY 0.0000 YYYY -13.7521 XXXZ 0.0000 XXYZ -0.0013 XYYZ 0.0000 YYYZ -0.0040 XXZZ -7.5677 XYZZ 0.0000 YYZZ -7.5677 XZZZ 0.0000 YZZZ -0.0045 ZZZZ -31.7956 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.200000 2 Li 0.000000 0.000000 0.401000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9915875280 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.59E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0325943294 3.37E-05 2 -8.0326789333 5.25E-06 3 -8.0326789385 1.44E-06 4 -8.0326789391 4.74E-07 5 -8.0326789392 7.68E-08 6 -8.0326789392 1.11E-08 7 -8.0326789392 2.62E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.36 s wall 1.52 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000171489 au abab correlation energy = -0.0106926206 au bbbb correlation energy = -0.0000171489 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107269184 au MP2 total energy = -8.0434058576 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.304 -0.296 -- Virtual -- 0.005 0.044 0.044 0.101 0.152 0.170 0.170 0.277 0.354 0.354 0.357 0.357 0.569 0.873 1.721 1.721 1.887 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.101493 2 Li 0.101493 ---------------------------------------- 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 5.8885 Tot 5.8885 Quadrupole Moments (Debye-Ang) XX -5.5696 XY 0.0000 YY -5.5696 XZ 0.0000 YZ 0.0000 ZZ -6.8052 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2433 XYZ 0.0000 YYZ 4.2433 XZZ 0.0000 YZZ 0.0000 ZZZ 13.5996 Hexadecapole Moments (Debye-Ang^3) XXXX -13.7588 XXXY 0.0000 XXYY -4.5863 XYYY 0.0000 YYYY -13.7588 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.5677 XYZZ 0.0000 YYZZ -7.5677 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -31.7899 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.200000 2 Li 0.000000 0.000000 0.399000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9928277876 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.57E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0328425242 6.56E-05 2 -8.0326734269 8.58E-06 3 -8.0326734378 1.66E-06 4 -8.0326734384 5.26E-07 5 -8.0326734385 9.83E-08 6 -8.0326734385 2.59E-08 7 -8.0326734385 2.57E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.38 s wall 1.52 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000172248 au abab correlation energy = -0.0106941198 au bbbb correlation energy = -0.0000172248 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107285694 au MP2 total energy = -8.0434020079 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.304 -0.296 -- Virtual -- 0.005 0.044 0.044 0.101 0.152 0.170 0.170 0.277 0.354 0.354 0.357 0.357 0.570 0.873 1.721 1.721 1.886 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.100726 2 Li 0.100726 ---------------------------------------- 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 5.8845 Tot 5.8845 Quadrupole Moments (Debye-Ang) XX -5.5673 XY 0.0000 YY -5.5673 XZ 0.0000 YZ 0.0000 ZZ -6.8183 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2470 XYZ 0.0000 YYZ 4.2470 XZZ 0.0000 YZZ 0.0000 ZZZ 13.6080 Hexadecapole Moments (Debye-Ang^3) XXXX -13.7454 XXXY 0.0000 XXYY -4.5818 XYYY 0.0000 YYYY -13.7454 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.5677 XYZZ 0.0000 YYZZ -7.5677 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -31.8013 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.200000 2 Li 0.000000 0.000000 0.400000 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9922072702 hartrees There are 2 alpha and 2 beta electrons FINAL TENSOR RESULT: Order 1, Length 6 0.0000000 -0.0000000 0.0010186 -0.0000000 0.0000000 -0.0010186 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 2 5 2 0 0 0 0 0 ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 1 Coordinates (Angstroms) ATOM X Y Z 1 H 0.000000 0.000000 -1.200000 2 Li 0.000000 0.000000 0.400000 Point Group: c*v Number of degrees of freedom: 1 Energy is -8.043402008 Attempting to Generate Delocalized Internal Coordinates 1 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.090940 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00001141 Step Taken. Stepsize is 0.011199 Maximum Tolerance Cnvgd? Gradient 0.001019 0.000300 NO Displacement 0.011199 0.001200 NO Energy change -8.043402 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.007919 Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.202963 2 Li 0.000000 0.000000 0.402963 ---------------------------------------------------- Molecular Point Group C*v NOp =*** Largest Abelian Subgroup C2v NOp = 1 Nuclear Repulsion Energy = 0.9885456850 hartrees There are 2 alpha and 2 beta electrons Finite diff step size: 1.89e-03 a.u. Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.001000 0.000000 -1.202963 2 Li 0.000000 0.000000 0.402963 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9885454934 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0321016819 2.26E-04 2 -8.0326881970 2.99E-05 3 -8.0326883310 5.88E-06 4 -8.0326883392 1.88E-06 5 -8.0326883403 3.47E-07 6 -8.0326883404 9.14E-08 7 -8.0326883404 1.04E-08 8 -8.0326883404 1.55E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.59 s wall 1.74 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000169641 au abab correlation energy = -0.0106890301 au bbbb correlation energy = -0.0000169641 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107229583 au MP2 total energy = -8.0434112987 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.567 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.103378 2 Li 0.103378 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0000 Z 5.8983 Tot 5.8983 Quadrupole Moments (Debye-Ang) XX -5.5752 XY 0.0000 YY -5.5752 XZ 0.0022 YZ 0.0000 ZZ -6.8077 Octapole Moments (Debye-Ang^2) XXX -0.0121 XXY 0.0000 XYY -0.0040 YYY 0.0000 XXZ 4.2507 XYZ 0.0000 YYZ 4.2507 XZZ -0.0049 YZZ 0.0000 ZZZ 13.6396 Hexadecapole Moments (Debye-Ang^3) XXXX -13.7920 XXXY 0.0000 XXYY -4.5973 XYYY 0.0000 YYYY -13.7919 XXXZ 0.0088 XXYZ 0.0000 XYYZ 0.0029 YYYZ 0.0000 XXZZ -7.5932 XYZZ 0.0000 YYZZ -7.5932 XZZZ 0.0091 YZZZ 0.0000 ZZZZ -31.9238 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H -0.001000 0.000000 -1.202963 2 Li 0.000000 0.000000 0.402963 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9885454934 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326881430 1.62E-05 2 -8.0326883286 6.00E-06 3 -8.0326883399 1.11E-06 4 -8.0326883404 1.95E-07 5 -8.0326883404 4.79E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.98 s wall 1.10 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000169641 au abab correlation energy = -0.0106890301 au bbbb correlation energy = -0.0000169641 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107229584 au MP2 total energy = -8.0434112987 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.567 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.103378 2 Li 0.103378 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0000 Z 5.8983 Tot 5.8983 Quadrupole Moments (Debye-Ang) XX -5.5752 XY 0.0000 YY -5.5752 XZ -0.0022 YZ 0.0000 ZZ -6.8077 Octapole Moments (Debye-Ang^2) XXX 0.0121 XXY 0.0000 XYY 0.0040 YYY 0.0000 XXZ 4.2507 XYZ 0.0000 YYZ 4.2507 XZZ 0.0049 YZZ 0.0000 ZZZ 13.6396 Hexadecapole Moments (Debye-Ang^3) XXXX -13.7920 XXXY 0.0000 XXYY -4.5973 XYYY 0.0000 YYYY -13.7919 XXXZ -0.0088 XXYZ 0.0000 XYYZ -0.0029 YYYZ 0.0000 XXZZ -7.5932 XYZZ 0.0000 YYZZ -7.5932 XZZZ -0.0091 YZZZ 0.0000 ZZZZ -31.9238 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.001000 -1.202963 2 Li 0.000000 0.000000 0.402963 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9885454934 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326882417 1.15E-05 2 -8.0326883345 4.24E-06 3 -8.0326883401 7.85E-07 4 -8.0326883404 1.38E-07 5 -8.0326883404 3.36E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.00 s wall 1.10 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000169641 au abab correlation energy = -0.0106890301 au bbbb correlation energy = -0.0000169641 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107229584 au MP2 total energy = -8.0434112987 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.567 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.103378 2 Li 0.103378 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0037 Z 5.8983 Tot 5.8983 Quadrupole Moments (Debye-Ang) XX -5.5752 XY 0.0000 YY -5.5752 XZ 0.0000 YZ 0.0022 ZZ -6.8077 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0040 XYY 0.0000 YYY -0.0121 XXZ 4.2507 XYZ 0.0000 YYZ 4.2507 XZZ 0.0000 YZZ -0.0049 ZZZ 13.6396 Hexadecapole Moments (Debye-Ang^3) XXXX -13.7919 XXXY 0.0000 XXYY -4.5973 XYYY 0.0000 YYYY -13.7920 XXXZ 0.0000 XXYZ 0.0029 XYYZ 0.0000 YYYZ 0.0088 XXZZ -7.5932 XYZZ 0.0000 YYZZ -7.5932 XZZZ 0.0000 YZZZ 0.0091 ZZZZ -31.9238 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 -0.001000 -1.202963 2 Li 0.000000 0.000000 0.402963 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9885454934 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326881431 1.62E-05 2 -8.0326883287 6.00E-06 3 -8.0326883399 1.11E-06 4 -8.0326883404 1.95E-07 5 -8.0326883404 4.75E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.01 s wall 1.11 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000169641 au abab correlation energy = -0.0106890301 au bbbb correlation energy = -0.0000169641 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107229584 au MP2 total energy = -8.0434112987 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.567 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.103378 2 Li 0.103378 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0037 Z 5.8983 Tot 5.8983 Quadrupole Moments (Debye-Ang) XX -5.5752 XY 0.0000 YY -5.5752 XZ 0.0000 YZ -0.0022 ZZ -6.8077 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0040 XYY 0.0000 YYY 0.0121 XXZ 4.2507 XYZ 0.0000 YYZ 4.2507 XZZ 0.0000 YZZ 0.0049 ZZZ 13.6396 Hexadecapole Moments (Debye-Ang^3) XXXX -13.7919 XXXY 0.0000 XXYY -4.5973 XYYY 0.0000 YYYY -13.7920 XXXZ 0.0000 XXYZ -0.0029 XYYZ 0.0000 YYYZ -0.0088 XXZZ -7.5932 XYZZ 0.0000 YYZZ -7.5932 XZZZ 0.0000 YZZZ -0.0091 ZZZZ -31.9238 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.201963 2 Li 0.000000 0.000000 0.402963 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9891616296 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.62E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0327715114 3.35E-05 2 -8.0326868996 5.24E-06 3 -8.0326869048 1.44E-06 4 -8.0326869054 4.71E-07 5 -8.0326869055 7.95E-08 6 -8.0326869055 1.15E-08 7 -8.0326869055 2.43E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.39 s wall 1.55 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000170014 au abab correlation energy = -0.0106897485 au bbbb correlation energy = -0.0000170014 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107237513 au MP2 total energy = -8.0434106568 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.567 0.873 1.720 1.720 1.887 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.102997 2 Li 0.102997 ---------------------------------------- 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 5.8963 Tot 5.8963 Quadrupole Moments (Debye-Ang) XX -5.5741 XY 0.0000 YY -5.5741 XZ 0.0000 YZ 0.0000 ZZ -6.8024 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2470 XYZ 0.0000 YYZ 4.2470 XZZ 0.0000 YZZ 0.0000 ZZZ 13.6233 Hexadecapole Moments (Debye-Ang^3) XXXX -13.7852 XXXY 0.0000 XXYY -4.5951 XYYY 0.0000 YYYY -13.7852 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.5846 XYZZ 0.0000 YYZZ -7.5846 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -31.8748 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.203963 2 Li 0.000000 0.000000 0.402963 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9879305071 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0325201901 6.50E-05 2 -8.0326895232 8.60E-06 3 -8.0326895341 1.67E-06 4 -8.0326895348 5.27E-07 5 -8.0326895349 9.68E-08 6 -8.0326895349 2.59E-08 7 -8.0326895349 2.57E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.39 s wall 1.54 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000169270 au abab correlation energy = -0.0106883184 au bbbb correlation energy = -0.0000169270 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107221724 au MP2 total energy = -8.0434117073 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.103760 2 Li 0.103760 ---------------------------------------- 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 5.9003 Tot 5.9003 Quadrupole Moments (Debye-Ang) XX -5.5764 XY 0.0000 YY -5.5764 XZ 0.0000 YZ 0.0000 ZZ -6.8129 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2544 XYZ 0.0000 YYZ 4.2544 XZZ 0.0000 YZZ 0.0000 ZZZ 13.6559 Hexadecapole Moments (Debye-Ang^3) XXXX -13.7986 XXXY 0.0000 XXYY -4.5995 XYYY 0.0000 YYYY -13.7986 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.6017 XYZZ 0.0000 YYZZ -7.6017 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -31.9729 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.202963 2 Li 0.001000 0.000000 0.402963 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9885454934 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0327729074 3.35E-05 2 -8.0326883345 5.24E-06 3 -8.0326883397 1.43E-06 4 -8.0326883403 4.73E-07 5 -8.0326883404 7.61E-08 6 -8.0326883404 1.13E-08 7 -8.0326883404 2.68E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.40 s wall 1.54 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000169641 au abab correlation energy = -0.0106890303 au bbbb correlation energy = -0.0000169641 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107229585 au MP2 total energy = -8.0434112989 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.567 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.103378 2 Li 0.103378 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0000 Z 5.8983 Tot 5.8983 Quadrupole Moments (Debye-Ang) XX -5.5752 XY 0.0000 YY -5.5752 XZ 0.0037 YZ 0.0000 ZZ -6.8077 Octapole Moments (Debye-Ang^2) XXX -0.0046 XXY 0.0000 XYY -0.0015 YYY 0.0000 XXZ 4.2507 XYZ 0.0000 YYZ 4.2507 XZZ -0.0019 YZZ 0.0000 ZZZ 13.6396 Hexadecapole Moments (Debye-Ang^3) XXXX -13.7919 XXXY 0.0000 XXYY -4.5973 XYYY 0.0000 YYYY -13.7919 XXXZ 0.0040 XXYZ 0.0000 XYYZ 0.0013 YYYZ 0.0000 XXZZ -7.5932 XYZZ 0.0000 YYZZ -7.5932 XZZZ 0.0045 YZZZ 0.0000 ZZZZ -31.9238 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.202963 2 Li -0.001000 0.000000 0.402963 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9885454934 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326881431 1.62E-05 2 -8.0326883287 6.00E-06 3 -8.0326883399 1.11E-06 4 -8.0326883404 1.95E-07 5 -8.0326883404 4.74E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.99 s wall 1.11 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000169641 au abab correlation energy = -0.0106890301 au bbbb correlation energy = -0.0000169641 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107229584 au MP2 total energy = -8.0434112987 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.567 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.103378 2 Li 0.103378 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0000 Z 5.8983 Tot 5.8983 Quadrupole Moments (Debye-Ang) XX -5.5752 XY 0.0000 YY -5.5752 XZ -0.0037 YZ 0.0000 ZZ -6.8077 Octapole Moments (Debye-Ang^2) XXX 0.0046 XXY 0.0000 XYY 0.0015 YYY 0.0000 XXZ 4.2507 XYZ 0.0000 YYZ 4.2507 XZZ 0.0019 YZZ 0.0000 ZZZ 13.6396 Hexadecapole Moments (Debye-Ang^3) XXXX -13.7919 XXXY 0.0000 XXYY -4.5973 XYYY 0.0000 YYYY -13.7919 XXXZ -0.0040 XXYZ 0.0000 XYYZ -0.0013 YYYZ 0.0000 XXZZ -7.5932 XYZZ 0.0000 YYZZ -7.5932 XZZZ -0.0045 YZZZ 0.0000 ZZZZ -31.9238 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.202963 2 Li 0.000000 0.001000 0.402963 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9885454934 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326882417 1.15E-05 2 -8.0326883345 4.24E-06 3 -8.0326883401 7.85E-07 4 -8.0326883404 1.38E-07 5 -8.0326883404 3.37E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.01 s wall 1.16 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000169641 au abab correlation energy = -0.0106890301 au bbbb correlation energy = -0.0000169641 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107229584 au MP2 total energy = -8.0434112987 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.567 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.103378 2 Li 0.103378 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0037 Z 5.8983 Tot 5.8983 Quadrupole Moments (Debye-Ang) XX -5.5752 XY 0.0000 YY -5.5752 XZ 0.0000 YZ 0.0037 ZZ -6.8077 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0015 XYY 0.0000 YYY -0.0046 XXZ 4.2507 XYZ 0.0000 YYZ 4.2507 XZZ 0.0000 YZZ -0.0019 ZZZ 13.6396 Hexadecapole Moments (Debye-Ang^3) XXXX -13.7919 XXXY 0.0000 XXYY -4.5973 XYYY 0.0000 YYYY -13.7919 XXXZ 0.0000 XXYZ 0.0013 XYYZ 0.0000 YYYZ 0.0040 XXZZ -7.5932 XYZZ 0.0000 YYZZ -7.5932 XZZZ 0.0000 YZZZ 0.0045 ZZZZ -31.9238 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.202963 2 Li 0.000000 -0.001000 0.402963 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9885454934 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326881431 1.62E-05 2 -8.0326883287 6.00E-06 3 -8.0326883399 1.11E-06 4 -8.0326883404 1.95E-07 5 -8.0326883404 4.75E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.01 s wall 1.11 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000169641 au abab correlation energy = -0.0106890301 au bbbb correlation energy = -0.0000169641 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107229584 au MP2 total energy = -8.0434112987 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.567 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.103378 2 Li 0.103378 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0037 Z 5.8983 Tot 5.8983 Quadrupole Moments (Debye-Ang) XX -5.5752 XY 0.0000 YY -5.5752 XZ 0.0000 YZ -0.0037 ZZ -6.8077 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0015 XYY 0.0000 YYY 0.0046 XXZ 4.2507 XYZ 0.0000 YYZ 4.2507 XZZ 0.0000 YZZ 0.0019 ZZZ 13.6396 Hexadecapole Moments (Debye-Ang^3) XXXX -13.7919 XXXY 0.0000 XXYY -4.5973 XYYY 0.0000 YYYY -13.7919 XXXZ 0.0000 XXYZ -0.0013 XYYZ 0.0000 YYYZ -0.0040 XXZZ -7.5932 XYZZ 0.0000 YYZZ -7.5932 XZZZ 0.0000 YZZZ -0.0045 ZZZZ -31.9238 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.202963 2 Li 0.000000 0.000000 0.403963 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9879305071 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326048450 3.35E-05 2 -8.0326895290 5.24E-06 3 -8.0326895342 1.43E-06 4 -8.0326895348 4.74E-07 5 -8.0326895349 7.64E-08 6 -8.0326895349 1.11E-08 7 -8.0326895349 2.63E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.39 s wall 1.53 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000169270 au abab correlation energy = -0.0106883184 au bbbb correlation energy = -0.0000169270 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107221724 au MP2 total energy = -8.0434117073 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.103760 2 Li 0.103760 ---------------------------------------- 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 5.9003 Tot 5.9003 Quadrupole Moments (Debye-Ang) XX -5.5764 XY 0.0000 YY -5.5764 XZ 0.0000 YZ 0.0000 ZZ -6.8011 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2488 XYZ 0.0000 YYZ 4.2488 XZZ 0.0000 YZZ 0.0000 ZZZ 13.6355 Hexadecapole Moments (Debye-Ang^3) XXXX -13.7986 XXXY 0.0000 XXYY -4.5995 XYYY 0.0000 YYYY -13.7986 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.5932 XYZZ 0.0000 YYZZ -7.5932 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -31.9183 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.202963 2 Li 0.000000 0.000000 0.401963 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9891616296 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.62E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0328561531 6.50E-05 2 -8.0326868938 8.59E-06 3 -8.0326869047 1.67E-06 4 -8.0326869054 5.25E-07 5 -8.0326869055 1.00E-07 6 -8.0326869055 2.51E-08 7 -8.0326869055 3.16E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.38 s wall 1.52 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000170014 au abab correlation energy = -0.0106897485 au bbbb correlation energy = -0.0000170014 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107237513 au MP2 total energy = -8.0434106568 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.567 0.873 1.720 1.720 1.887 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.102997 2 Li 0.102997 ---------------------------------------- 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 5.8963 Tot 5.8963 Quadrupole Moments (Debye-Ang) XX -5.5741 XY 0.0000 YY -5.5741 XZ 0.0000 YZ 0.0000 ZZ -6.8142 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2525 XYZ 0.0000 YYZ 4.2525 XZZ 0.0000 YZZ 0.0000 ZZZ 13.6437 Hexadecapole Moments (Debye-Ang^3) XXXX -13.7852 XXXY 0.0000 XXYY -4.5951 XYYY 0.0000 YYYY -13.7852 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.5931 XYZZ 0.0000 YYZZ -7.5931 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -31.9293 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.202963 2 Li 0.000000 0.000000 0.402963 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9885456850 hartrees There are 2 alpha and 2 beta electrons FINAL TENSOR RESULT: Order 1, Length 6 0.0000000 -0.0000000 0.0002780 -0.0000000 0.0000000 -0.0002780 Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 2 5 2 0 0 0 0 0 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 2 Coordinates (Angstroms) ATOM X Y Z 1 H 0.000000 0.000000 -1.202963 2 Li 0.000000 0.000000 0.402963 Point Group: c*v Number of degrees of freedom: 1 Energy is -8.043410657 Hessian Updated using BFGS Update 1 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.066132 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00000117 Step Taken. Stepsize is 0.004203 Maximum Tolerance Cnvgd? Gradient 0.000278 0.000300 YES Displacement 0.004203 0.001200 NO Energy change -0.000009 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.002972 Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.204075 2 Li 0.000000 0.000000 0.404075 ---------------------------------------------------- Molecular Point Group C*v NOp =*** Largest Abelian Subgroup C2v NOp = 1 Nuclear Repulsion Energy = 0.9871785112 hartrees There are 2 alpha and 2 beta electrons Finite diff step size: 1.89e-03 a.u. Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.001000 0.000000 -1.204075 2 Li 0.000000 0.000000 0.404075 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871783203 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0324175298 1.05E-04 2 -8.0326906400 1.42E-05 3 -8.0326906710 2.94E-06 4 -8.0326906731 9.60E-07 5 -8.0326906734 1.76E-07 6 -8.0326906734 3.98E-08 7 -8.0326906734 6.03E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.40 s wall 1.54 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874549 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212183 au MP2 total energy = -8.0434118917 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0000 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ 0.0022 YZ 0.0000 ZZ -6.8062 Octapole Moments (Debye-Ang^2) XXX -0.0121 XXY 0.0000 XYY -0.0040 YYY 0.0000 XXZ 4.2528 XYZ 0.0000 YYZ 4.2528 XZZ -0.0049 YZZ 0.0000 ZZZ 13.6532 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ 0.0088 XXYZ 0.0000 XYYZ 0.0029 YYYZ 0.0000 XXZZ -7.6027 XYZZ 0.0000 YYZZ -7.6027 XZZZ 0.0091 YZZZ 0.0000 ZZZZ -31.9723 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H -0.001000 0.000000 -1.204075 2 Li 0.000000 0.000000 0.404075 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871783203 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326904770 1.62E-05 2 -8.0326906617 5.98E-06 3 -8.0326906729 1.11E-06 4 -8.0326906734 1.94E-07 5 -8.0326906734 4.75E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.99 s wall 1.10 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874551 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212185 au MP2 total energy = -8.0434118918 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0000 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ -0.0022 YZ 0.0000 ZZ -6.8062 Octapole Moments (Debye-Ang^2) XXX 0.0121 XXY 0.0000 XYY 0.0040 YYY 0.0000 XXZ 4.2528 XYZ 0.0000 YYZ 4.2528 XZZ 0.0049 YZZ 0.0000 ZZZ 13.6532 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ -0.0088 XXYZ 0.0000 XYYZ -0.0029 YYYZ 0.0000 XXZZ -7.6028 XYZZ 0.0000 YYZZ -7.6027 XZZZ -0.0091 YZZZ 0.0000 ZZZZ -31.9723 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.001000 -1.204075 2 Li 0.000000 0.000000 0.404075 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871783203 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326905752 1.14E-05 2 -8.0326906676 4.23E-06 3 -8.0326906732 7.82E-07 4 -8.0326906734 1.37E-07 5 -8.0326906734 3.35E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.99 s wall 1.10 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874551 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212185 au MP2 total energy = -8.0434118918 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0037 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ 0.0000 YZ 0.0022 ZZ -6.8062 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0040 XYY 0.0000 YYY -0.0121 XXZ 4.2528 XYZ 0.0000 YYZ 4.2528 XZZ 0.0000 YZZ -0.0049 ZZZ 13.6532 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ 0.0000 XXYZ 0.0029 XYYZ 0.0000 YYYZ 0.0088 XXZZ -7.6027 XYZZ 0.0000 YYZZ -7.6027 XZZZ 0.0000 YZZZ 0.0091 ZZZZ -31.9723 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 -0.001000 -1.204075 2 Li 0.000000 0.000000 0.404075 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871783203 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326904770 1.62E-05 2 -8.0326906617 5.98E-06 3 -8.0326906729 1.11E-06 4 -8.0326906734 1.94E-07 5 -8.0326906734 4.73E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.99 s wall 1.10 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874550 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212184 au MP2 total energy = -8.0434118918 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0037 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ 0.0000 YZ -0.0022 ZZ -6.8062 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0040 XYY 0.0000 YYY 0.0121 XXZ 4.2528 XYZ 0.0000 YYZ 4.2528 XZZ 0.0000 YZZ 0.0049 ZZZ 13.6532 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ 0.0000 XXYZ -0.0029 XYYZ 0.0000 YYYZ -0.0088 XXZZ -7.6027 XYZZ 0.0000 YYZZ -7.6028 XZZZ 0.0000 YZZZ -0.0091 ZZZZ -31.9723 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.203075 2 Li 0.000000 0.000000 0.404075 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877927527 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0327744069 3.34E-05 2 -8.0326897641 5.23E-06 3 -8.0326897692 1.43E-06 4 -8.0326897698 4.73E-07 5 -8.0326897699 7.65E-08 6 -8.0326897699 1.11E-08 7 -8.0326897699 2.63E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.39 s wall 1.52 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000169187 au abab correlation energy = -0.0106881599 au bbbb correlation energy = -0.0000169187 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107219973 au MP2 total energy = -8.0434117672 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.103845 2 Li 0.103845 ---------------------------------------- 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 5.9007 Tot 5.9007 Quadrupole Moments (Debye-Ang) XX -5.5766 XY 0.0000 YY -5.5766 XZ 0.0000 YZ 0.0000 ZZ -6.8009 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2490 XYZ 0.0000 YYZ 4.2490 XZZ 0.0000 YZZ 0.0000 ZZZ 13.6369 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8002 XXXY 0.0000 XXYY -4.6001 XYYY 0.0000 YYYY -13.8002 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.5942 XYZZ 0.0000 YYZZ -7.5942 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -31.9232 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.205075 2 Li 0.000000 0.000000 0.404075 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9865650332 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.65E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0325219329 6.48E-05 2 -8.0326913272 8.60E-06 3 -8.0326913382 1.66E-06 4 -8.0326913389 5.29E-07 5 -8.0326913390 9.82E-08 6 -8.0326913390 2.58E-08 7 -8.0326913390 2.57E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.39 s wall 1.54 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168449 au abab correlation energy = -0.0106867564 au bbbb correlation energy = -0.0000168449 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107204461 au MP2 total energy = -8.0434117851 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.565 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104608 2 Li 0.104608 ---------------------------------------- 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 5.9047 Tot 5.9047 Quadrupole Moments (Debye-Ang) XX -5.5789 XY 0.0000 YY -5.5789 XZ 0.0000 YZ 0.0000 ZZ -6.8114 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2565 XYZ 0.0000 YYZ 4.2565 XZZ 0.0000 YZZ 0.0000 ZZZ 13.6695 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8136 XXXY 0.0000 XXYY -4.6045 XYYY 0.0000 YYYY -13.8136 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.6113 XYZZ 0.0000 YYZZ -7.6113 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.0215 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.204075 2 Li 0.001000 0.000000 0.404075 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871783203 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0327752718 3.34E-05 2 -8.0326906676 5.23E-06 3 -8.0326906727 1.43E-06 4 -8.0326906733 4.73E-07 5 -8.0326906734 7.64E-08 6 -8.0326906734 1.11E-08 7 -8.0326906734 2.61E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.38 s wall 1.54 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874552 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212186 au MP2 total energy = -8.0434118920 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0000 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ 0.0037 YZ 0.0000 ZZ -6.8062 Octapole Moments (Debye-Ang^2) XXX -0.0046 XXY 0.0000 XYY -0.0015 YYY 0.0000 XXZ 4.2528 XYZ 0.0000 YYZ 4.2528 XZZ -0.0019 YZZ 0.0000 ZZZ 13.6532 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ 0.0040 XXYZ 0.0000 XYYZ 0.0013 YYYZ 0.0000 XXZZ -7.6027 XYZZ 0.0000 YYZZ -7.6027 XZZZ 0.0045 YZZZ 0.0000 ZZZZ -31.9723 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.204075 2 Li -0.001000 0.000000 0.404075 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871783203 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326904770 1.62E-05 2 -8.0326906617 5.98E-06 3 -8.0326906729 1.11E-06 4 -8.0326906734 1.94E-07 5 -8.0326906734 4.74E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.00 s wall 1.12 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874551 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212185 au MP2 total energy = -8.0434118918 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0000 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ -0.0037 YZ 0.0000 ZZ -6.8062 Octapole Moments (Debye-Ang^2) XXX 0.0046 XXY 0.0000 XYY 0.0015 YYY 0.0000 XXZ 4.2528 XYZ 0.0000 YYZ 4.2528 XZZ 0.0019 YZZ 0.0000 ZZZ 13.6532 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ -0.0040 XXYZ 0.0000 XYYZ -0.0013 YYYZ 0.0000 XXZZ -7.6027 XYZZ 0.0000 YYZZ -7.6027 XZZZ -0.0045 YZZZ 0.0000 ZZZZ -31.9723 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.204075 2 Li 0.000000 0.001000 0.404075 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871783203 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326905752 1.14E-05 2 -8.0326906676 4.23E-06 3 -8.0326906732 7.82E-07 4 -8.0326906734 1.37E-07 5 -8.0326906734 3.35E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.00 s wall 1.11 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874551 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212185 au MP2 total energy = -8.0434118918 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0037 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ 0.0000 YZ 0.0037 ZZ -6.8062 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0015 XYY 0.0000 YYY -0.0046 XXZ 4.2528 XYZ 0.0000 YYZ 4.2528 XZZ 0.0000 YZZ -0.0019 ZZZ 13.6532 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ 0.0000 XXYZ 0.0013 XYYZ 0.0000 YYYZ 0.0040 XXZZ -7.6027 XYZZ 0.0000 YYZZ -7.6027 XZZZ 0.0000 YZZZ 0.0045 ZZZZ -31.9723 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.204075 2 Li 0.000000 -0.001000 0.404075 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871783203 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326904770 1.62E-05 2 -8.0326906617 5.98E-06 3 -8.0326906729 1.11E-06 4 -8.0326906734 1.94E-07 5 -8.0326906734 4.75E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.01 s wall 1.10 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874551 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212185 au MP2 total energy = -8.0434118919 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0037 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ 0.0000 YZ -0.0037 ZZ -6.8062 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0015 XYY 0.0000 YYY 0.0046 XXZ 4.2528 XYZ 0.0000 YYZ 4.2528 XZZ 0.0000 YZZ 0.0019 ZZZ 13.6532 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ 0.0000 XXYZ -0.0013 XYYZ 0.0000 YYYZ -0.0040 XXZZ -7.6027 XYZZ 0.0000 YYZZ -7.6027 XZZZ 0.0000 YZZZ -0.0045 ZZZZ -31.9723 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.204075 2 Li 0.000000 0.000000 0.405075 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9865650332 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.65E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326066184 3.34E-05 2 -8.0326913331 5.24E-06 3 -8.0326913383 1.43E-06 4 -8.0326913389 4.74E-07 5 -8.0326913390 7.65E-08 6 -8.0326913390 1.11E-08 7 -8.0326913390 2.63E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.39 s wall 1.54 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168449 au abab correlation energy = -0.0106867563 au bbbb correlation energy = -0.0000168449 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107204461 au MP2 total energy = -8.0434117850 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.565 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104608 2 Li 0.104608 ---------------------------------------- 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 5.9047 Tot 5.9047 Quadrupole Moments (Debye-Ang) XX -5.5789 XY 0.0000 YY -5.5789 XZ 0.0000 YZ 0.0000 ZZ -6.7996 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2509 XYZ 0.0000 YYZ 4.2509 XZZ 0.0000 YZZ 0.0000 ZZZ 13.6491 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8136 XXXY 0.0000 XXYY -4.6045 XYYY 0.0000 YYYY -13.8136 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.6028 XYZZ 0.0000 YYZZ -7.6028 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -31.9668 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.204075 2 Li 0.000000 0.000000 0.403075 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877927527 hartrees There are 2 alpha and 2 beta electrons Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-11 (0,2,0) 2.00000E-11 (0,0,2) -3.00000E-11 Nucleus-field energy = -0.0000000002 hartrees Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0328590797 6.48E-05 2 -8.0326897582 8.60E-06 3 -8.0326897692 1.66E-06 4 -8.0326897698 5.29E-07 5 -8.0326897699 9.82E-08 6 -8.0326897699 2.59E-08 7 -8.0326897699 2.58E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.45 s wall 1.64 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000169187 au abab correlation energy = -0.0106881599 au bbbb correlation energy = -0.0000169187 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107219973 au MP2 total energy = -8.0434117672 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.103845 2 Li 0.103845 ---------------------------------------- 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 5.9007 Tot 5.9007 Quadrupole Moments (Debye-Ang) XX -5.5766 XY 0.0000 YY -5.5766 XZ 0.0000 YZ 0.0000 ZZ -6.8127 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2546 XYZ 0.0000 YYZ 4.2546 XZZ 0.0000 YZZ 0.0000 ZZZ 13.6573 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8002 XXXY 0.0000 XXYY -4.6001 XYYY 0.0000 YYYY -13.8002 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.6027 XYZZ 0.0000 YYZZ -7.6027 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -31.9778 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.204075 2 Li 0.000000 0.000000 0.404075 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871785112 hartrees There are 2 alpha and 2 beta electrons FINAL TENSOR RESULT: Order 1, Length 6 0.0000000 -0.0000000 0.0000047 -0.0000000 0.0000000 -0.0000047 Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 2 5 2 0 0 0 0 0 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 3 Coordinates (Angstroms) ATOM X Y Z 1 H 0.000000 0.000000 -1.204075 2 Li 0.000000 0.000000 0.404075 Point Group: c*v Number of degrees of freedom: 1 Energy is -8.043411767 Hessian Updated using BFGS Update 1 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.065010 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = 0.00000000 Step Taken. Stepsize is 0.000073 Maximum Tolerance Cnvgd? Gradient 0.000005 0.000300 YES Displacement 0.000073 0.001200 YES Energy change -0.000001 0.000001 NO Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608151 ****************************** ** OPTIMIZATION CONVERGED ** ****************************** Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.103739 2 Li 0.103951 ---------------------------------------- Sum of atomic charges = 0.000212 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0010 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 5.9007 Tot 5.9007 Quadrupole Moments (Debye-Ang) XX -5.5762 XY 0.0000 YY -5.5762 XZ 0.0000 YZ 0.0000 ZZ -6.8013 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2505 XYZ 0.0000 YYZ 4.2505 XZZ 0.0000 YZZ 0.0000 ZZZ 13.6421 Hexadecapole Moments (Debye-Ang^3) XXXX -13.7994 XXXY 0.0000 XXYY -4.5998 XYYY 0.0000 YYYY -13.7994 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.5978 XYZZ 0.0000 YYZZ -7.5978 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -31.9449 ----------------------------------------------------------------- Total job time: 52.86s(wall), 47.84s(cpu) Wed Jan 13 10:04:27 2010 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* 0 sent ACK to 0 now end server 0 ... ************************************************************* Job 2 of 4 ************************************************************* mFile = /scratch/qctk/qctk_2010.01.12/bin/mpi/machines Process 0 of 1 is on amdman1.q-chem.com - thread support 1 initial socket setup ...start initial socket setup ...done now start server 0 ... Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Q-Chem, Version 3.1, Q-Chem, Inc., Pittsburgh, PA (2007). Additional authors for Version 3.1: Z. Gan, Y. Zhao, N. E. Schultz, D. Truhlar, E. Epifanovsky and M. Oana. Additional authors for Version 3.2: R. Baer, B. R. Brooks, D. Casanova, J.-D. Chai, C.-L. Cheng, C. Cramer, D. Crittenden, A. Ghysels, G. Hawkins, E. G. Hohenstein, C. Kelley, W. Kurlancheek, D. Liotard, E. Livshits, P. Manohar, A. Marenich, D. Neuhauser, R. Olson, M. A. Rohrdanz, K. S. Thanthiriwatte, A. J. W. Thom, V. Vanovschi, C. F. Williams, Q. Wu and Z.-Q. You. Intel X86 Linux Version Q-chem begins on Wed Jan 13 10:04:30 2010 Parallel job on 1 processors theFileMan(): MAXOPENFILES=974 MAX_SUB_FILE_NUM=16 Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB -------------------------------------------------------------- User input: -------------------------------------------------------------- $molecule READ $end $rem jobtype freq exchange omegaB97X-2(TQZ) correlation mp2 basis cc-pvdz $end -------------------------------------------------------------- Writing REM_CC_EA 0 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.206113 2 Li 0.000000 0.000000 0.402038 ---------------------------------------------------- Molecular Point Group C*v NOp =*** Largest Abelian Subgroup C2v NOp = 1 Nuclear Repulsion Energy = 0.9871785112 hartrees There are 2 alpha and 2 beta electrons Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions Total QAlloc Memory Limit 2000 MB Mega-Array Size 77 MB MEM_STATIC part 62 MB Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608151 A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -7.8334043701 1.69E-02 2 -8.0240512747 8.76E-03 3 -8.0317487749 2.25E-03 4 -8.0325968095 4.25E-04 5 -8.0326844485 1.09E-04 6 -8.0326906427 1.12E-05 7 -8.0326906727 1.40E-06 8 -8.0326906731 1.34E-07 9 -8.0326906731 1.99E-08 10 -8.0326906731 2.37E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.91 s wall 2.11 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874552 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212187 au MP2 total energy = -8.0434118918 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- 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 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ 0.0000 YZ 0.0000 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ 0.0000 YZZ 0.0000 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.0837 ----------------------------------------------------------------- No analytic derivatives required ###################################################### ###################################################### # Starting finite difference calculation for IDERIV # Finite diff step size: 1.89e-03 a.u. Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.002000 0.000000 -1.206113 2 Li 0.000000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871777478 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608152 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326903725 1.62E-05 2 -8.0326906627 5.98E-06 3 -8.0326906739 1.11E-06 4 -8.0326906743 1.94E-07 5 -8.0326906743 4.75E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.05 s wall 1.17 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874544 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212177 au MP2 total energy = -8.0434118920 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0073 Y 0.0000 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ 0.0045 YZ 0.0000 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX -0.0243 XXY 0.0000 XYY -0.0081 YYY 0.0000 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ -0.0098 YZZ 0.0000 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8070 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ 0.0177 XXYZ 0.0000 XYYZ 0.0059 YYYZ 0.0000 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ 0.0183 YZZZ 0.0000 ZZZZ -32.0837 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.206113 2 Li 0.000000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871785112 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326905821 1.62E-05 2 -8.0326906615 5.98E-06 3 -8.0326906726 1.11E-06 4 -8.0326906731 1.94E-07 5 -8.0326906731 4.74E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.07 s wall 1.17 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874553 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212187 au MP2 total energy = -8.0434118918 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- 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 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ 0.0000 YZ 0.0000 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ 0.0000 YZZ 0.0000 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.0837 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.001000 0.001000 -1.206113 2 Li 0.000000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871781295 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326905228 1.14E-05 2 -8.0326906679 4.23E-06 3 -8.0326906735 7.82E-07 4 -8.0326906737 1.37E-07 5 -8.0326906737 3.37E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.06 s wall 1.18 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874548 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212182 au MP2 total energy = -8.0434118919 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y -0.0037 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ 0.0023 YZ 0.0023 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX -0.0121 XXY -0.0040 XYY -0.0040 YYY -0.0121 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ -0.0049 YZZ -0.0049 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ 0.0088 XXYZ 0.0029 XYYZ 0.0029 YYYZ 0.0088 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ 0.0092 YZZZ 0.0092 ZZZZ -32.0837 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.001000 -0.001000 -1.206113 2 Li 0.000000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871781295 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326904773 1.62E-05 2 -8.0326906621 5.98E-06 3 -8.0326906732 1.11E-06 4 -8.0326906737 1.94E-07 5 -8.0326906737 4.73E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.10 s wall 1.21 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874548 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212182 au MP2 total energy = -8.0434118919 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0037 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ 0.0023 YZ -0.0023 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX -0.0121 XXY 0.0040 XYY -0.0040 YYY 0.0121 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ -0.0049 YZZ 0.0049 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ 0.0088 XXYZ -0.0029 XYYZ 0.0029 YYYZ -0.0088 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ 0.0092 YZZZ -0.0092 ZZZZ -32.0837 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.001000 0.000000 -1.205113 2 Li 0.000000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877925615 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.607151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0327744073 3.34E-05 2 -8.0326897645 5.24E-06 3 -8.0326897696 1.43E-06 4 -8.0326897702 4.73E-07 5 -8.0326897703 7.65E-08 6 -8.0326897703 1.11E-08 7 -8.0326897703 2.63E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.51 s wall 1.66 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000169187 au abab correlation energy = -0.0106881597 au bbbb correlation energy = -0.0000169187 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107219970 au MP2 total energy = -8.0434117674 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.103845 2 Li 0.103845 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0000 Z 5.9007 Tot 5.9007 Quadrupole Moments (Debye-Ang) XX -5.5766 XY 0.0000 YY -5.5766 XZ 0.0023 YZ 0.0000 ZZ -6.8250 Octapole Moments (Debye-Ang^2) XXX -0.0121 XXY 0.0000 XYY -0.0040 YYY 0.0000 XXZ 4.2604 XYZ 0.0000 YYZ 4.2604 XZZ -0.0049 YZZ 0.0000 ZZZ 13.6785 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8002 XXXY 0.0000 XXYY -4.6001 XYYY 0.0000 YYYY -13.8002 XXXZ 0.0088 XXYZ 0.0000 XYYZ 0.0029 YYYZ 0.0000 XXZZ -7.6115 XYZZ 0.0000 YYZZ -7.6115 XZZZ 0.0091 YZZZ 0.0000 ZZZZ -32.0345 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.001000 0.000000 -1.207113 2 Li 0.000000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9865648426 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.609151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.65E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0325219331 6.48E-05 2 -8.0326913275 8.60E-06 3 -8.0326913385 1.66E-06 4 -8.0326913391 5.28E-07 5 -8.0326913392 9.82E-08 6 -8.0326913392 2.58E-08 7 -8.0326913392 2.56E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.49 s wall 1.65 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168448 au abab correlation energy = -0.0106867562 au bbbb correlation energy = -0.0000168448 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107204459 au MP2 total energy = -8.0434117851 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.565 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104608 2 Li 0.104608 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0000 Z 5.9047 Tot 5.9047 Quadrupole Moments (Debye-Ang) XX -5.5789 XY 0.0000 YY -5.5789 XZ 0.0023 YZ 0.0000 ZZ -6.8354 Octapole Moments (Debye-Ang^2) XXX -0.0121 XXY 0.0000 XYY -0.0040 YYY 0.0000 XXZ 4.2678 XYZ 0.0000 YYZ 4.2678 XZZ -0.0049 YZZ 0.0000 ZZZ 13.7113 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8136 XXXY 0.0000 XXYY -4.6045 XYYY 0.0000 YYYY -13.8136 XXXZ 0.0088 XXYZ 0.0000 XYYZ 0.0029 YYYZ 0.0000 XXZZ -7.6287 XYZZ 0.0000 YYZZ -7.6287 XZZZ 0.0092 YZZZ 0.0000 ZZZZ -32.1330 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.001000 0.000000 -1.206113 2 Li 0.001000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871785112 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0327753242 3.34E-05 2 -8.0326906673 5.23E-06 3 -8.0326906724 1.43E-06 4 -8.0326906730 4.73E-07 5 -8.0326906731 7.65E-08 6 -8.0326906731 1.11E-08 7 -8.0326906731 2.61E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.51 s wall 1.66 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874554 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212188 au MP2 total energy = -8.0434118919 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104226 2 Li 0.104226 ---------------------------------------- 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 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ 0.0059 YZ 0.0000 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX -0.0167 XXY 0.0000 XYY -0.0056 YYY 0.0000 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ -0.0068 YZZ 0.0000 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ 0.0128 XXYZ 0.0000 XYYZ 0.0043 YYYZ 0.0000 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ 0.0137 YZZZ 0.0000 ZZZZ -32.0837 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.001000 0.000000 -1.206113 2 Li -0.001000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871777478 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608152 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326903725 1.62E-05 2 -8.0326906627 5.98E-06 3 -8.0326906739 1.11E-06 4 -8.0326906743 1.94E-07 5 -8.0326906743 4.75E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.07 s wall 1.19 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874544 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212177 au MP2 total energy = -8.0434118920 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0073 Y 0.0000 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ -0.0014 YZ 0.0000 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX -0.0075 XXY 0.0000 XYY -0.0025 YYY 0.0000 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ -0.0030 YZZ 0.0000 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ 0.0049 XXYZ 0.0000 XYYZ 0.0016 YYYZ 0.0000 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ 0.0046 YZZZ 0.0000 ZZZZ -32.0837 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.001000 0.000000 -1.206113 2 Li 0.000000 0.001000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871781295 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326906282 1.14E-05 2 -8.0326906679 4.23E-06 3 -8.0326906735 7.82E-07 4 -8.0326906737 1.37E-07 5 -8.0326906737 3.36E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.07 s wall 1.20 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874548 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212182 au MP2 total energy = -8.0434118919 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0037 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ 0.0023 YZ 0.0036 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX -0.0121 XXY -0.0015 XYY -0.0040 YYY -0.0046 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ -0.0049 YZZ -0.0019 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ 0.0088 XXYZ 0.0013 XYYZ 0.0029 YYYZ 0.0040 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ 0.0092 YZZZ 0.0045 ZZZZ -32.0837 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.001000 0.000000 -1.206113 2 Li 0.000000 -0.001000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871781295 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326904773 1.62E-05 2 -8.0326906621 5.98E-06 3 -8.0326906732 1.11E-06 4 -8.0326906737 1.94E-07 5 -8.0326906737 4.74E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.08 s wall 1.19 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874548 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212182 au MP2 total energy = -8.0434118919 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y -0.0037 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ 0.0023 YZ -0.0036 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX -0.0121 XXY 0.0015 XYY -0.0040 YYY 0.0046 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ -0.0049 YZZ 0.0019 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ 0.0088 XXYZ -0.0013 XYYZ 0.0029 YYYZ -0.0040 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ 0.0092 YZZZ -0.0045 ZZZZ -32.0837 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.001000 0.000000 -1.206113 2 Li 0.000000 0.000000 0.403038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9865648426 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.609151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.65E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326066187 3.34E-05 2 -8.0326913334 5.24E-06 3 -8.0326913385 1.43E-06 4 -8.0326913391 4.74E-07 5 -8.0326913392 7.65E-08 6 -8.0326913392 1.11E-08 7 -8.0326913392 2.63E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.36 s wall 1.49 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168448 au abab correlation energy = -0.0106867561 au bbbb correlation energy = -0.0000168448 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107204458 au MP2 total energy = -8.0434117850 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.565 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104608 2 Li 0.104608 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0000 Z 5.9047 Tot 5.9047 Quadrupole Moments (Debye-Ang) XX -5.5789 XY 0.0000 YY -5.5789 XZ 0.0023 YZ 0.0000 ZZ -6.8236 Octapole Moments (Debye-Ang^2) XXX -0.0121 XXY 0.0000 XYY -0.0040 YYY 0.0000 XXZ 4.2623 XYZ 0.0000 YYZ 4.2623 XZZ -0.0049 YZZ 0.0000 ZZZ 13.6908 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8136 XXXY 0.0000 XXYY -4.6045 XYYY 0.0000 YYYY -13.8136 XXXZ 0.0088 XXYZ 0.0000 XYYZ 0.0029 YYYZ 0.0000 XXZZ -7.6202 XYZZ 0.0000 YYZZ -7.6202 XZZZ 0.0092 YZZZ 0.0000 ZZZZ -32.0782 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.001000 0.000000 -1.206113 2 Li 0.000000 0.000000 0.401038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877925615 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.607151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0328590801 6.48E-05 2 -8.0326897586 8.60E-06 3 -8.0326897696 1.66E-06 4 -8.0326897702 5.29E-07 5 -8.0326897703 9.83E-08 6 -8.0326897703 2.59E-08 7 -8.0326897703 2.57E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.37 s wall 1.49 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000169187 au abab correlation energy = -0.0106881597 au bbbb correlation energy = -0.0000169187 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107219970 au MP2 total energy = -8.0434117673 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.103845 2 Li 0.103845 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0000 Z 5.9007 Tot 5.9007 Quadrupole Moments (Debye-Ang) XX -5.5766 XY 0.0000 YY -5.5766 XZ 0.0023 YZ 0.0000 ZZ -6.8368 Octapole Moments (Debye-Ang^2) XXX -0.0121 XXY 0.0000 XYY -0.0040 YYY 0.0000 XXZ 4.2660 XYZ 0.0000 YYZ 4.2660 XZZ -0.0049 YZZ 0.0000 ZZZ 13.6990 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8002 XXXY 0.0000 XXYY -4.6001 XYYY 0.0000 YYYY -13.8002 XXXZ 0.0088 XXYZ 0.0000 XYYZ 0.0029 YYYZ 0.0000 XXZZ -7.6200 XYZZ 0.0000 YYZZ -7.6200 XZZZ 0.0092 YZZZ 0.0000 ZZZZ -32.0893 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H -0.002000 0.000000 -1.206113 2 Li 0.000000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871777478 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608152 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326054690 4.05E-05 2 -8.0326906451 9.96E-06 3 -8.0326906705 3.23E-06 4 -8.0326906741 7.81E-07 5 -8.0326906743 1.32E-07 6 -8.0326906743 1.02E-08 7 -8.0326906743 2.99E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.35 s wall 1.49 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874543 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212176 au MP2 total energy = -8.0434118919 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0073 Y 0.0000 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ -0.0045 YZ 0.0000 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX 0.0243 XXY 0.0000 XYY 0.0081 YYY 0.0000 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ 0.0098 YZZ 0.0000 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8070 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ -0.0177 XXYZ 0.0000 XYYZ -0.0059 YYYZ 0.0000 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ -0.0183 YZZZ 0.0000 ZZZZ -32.0838 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H -0.001000 0.001000 -1.206113 2 Li 0.000000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871781295 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326906282 1.14E-05 2 -8.0326906679 4.23E-06 3 -8.0326906735 7.82E-07 4 -8.0326906737 1.37E-07 5 -8.0326906737 3.34E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.97 s wall 1.08 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874548 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212182 au MP2 total energy = -8.0434118919 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y -0.0037 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ -0.0023 YZ 0.0023 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX 0.0121 XXY -0.0040 XYY 0.0040 YYY -0.0121 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ 0.0049 YZZ -0.0049 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ -0.0088 XXYZ 0.0029 XYYZ -0.0029 YYYZ 0.0088 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ -0.0092 YZZZ 0.0092 ZZZZ -32.0837 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H -0.001000 -0.001000 -1.206113 2 Li 0.000000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871781295 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326904773 1.62E-05 2 -8.0326906621 5.98E-06 3 -8.0326906732 1.11E-06 4 -8.0326906737 1.94E-07 5 -8.0326906737 4.74E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.95 s wall 1.07 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874548 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212182 au MP2 total energy = -8.0434118919 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0037 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ -0.0023 YZ -0.0023 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX 0.0121 XXY 0.0040 XYY 0.0040 YYY 0.0121 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ 0.0049 YZZ 0.0049 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ -0.0088 XXYZ -0.0029 XYYZ -0.0029 YYYZ -0.0088 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ -0.0092 YZZZ -0.0092 ZZZZ -32.0837 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H -0.001000 0.000000 -1.205113 2 Li 0.000000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877925615 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.607151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0327744073 3.34E-05 2 -8.0326897645 5.24E-06 3 -8.0326897696 1.43E-06 4 -8.0326897702 4.73E-07 5 -8.0326897703 7.65E-08 6 -8.0326897703 1.11E-08 7 -8.0326897703 2.63E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.34 s wall 1.49 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000169187 au abab correlation energy = -0.0106881597 au bbbb correlation energy = -0.0000169187 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107219970 au MP2 total energy = -8.0434117674 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.103845 2 Li 0.103845 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0000 Z 5.9007 Tot 5.9007 Quadrupole Moments (Debye-Ang) XX -5.5766 XY 0.0000 YY -5.5766 XZ -0.0023 YZ 0.0000 ZZ -6.8250 Octapole Moments (Debye-Ang^2) XXX 0.0121 XXY 0.0000 XYY 0.0040 YYY 0.0000 XXZ 4.2604 XYZ 0.0000 YYZ 4.2604 XZZ 0.0049 YZZ 0.0000 ZZZ 13.6785 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8002 XXXY 0.0000 XXYY -4.6001 XYYY 0.0000 YYYY -13.8002 XXXZ -0.0088 XXYZ 0.0000 XYYZ -0.0029 YYYZ 0.0000 XXZZ -7.6115 XYZZ 0.0000 YYZZ -7.6115 XZZZ -0.0091 YZZZ 0.0000 ZZZZ -32.0345 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H -0.001000 0.000000 -1.207113 2 Li 0.000000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9865648426 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.609151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.65E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0325219331 6.48E-05 2 -8.0326913275 8.60E-06 3 -8.0326913385 1.66E-06 4 -8.0326913391 5.29E-07 5 -8.0326913392 9.82E-08 6 -8.0326913392 2.58E-08 7 -8.0326913392 2.57E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.33 s wall 1.48 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168448 au abab correlation energy = -0.0106867562 au bbbb correlation energy = -0.0000168448 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107204459 au MP2 total energy = -8.0434117851 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.565 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104608 2 Li 0.104608 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0000 Z 5.9047 Tot 5.9047 Quadrupole Moments (Debye-Ang) XX -5.5789 XY 0.0000 YY -5.5789 XZ -0.0023 YZ 0.0000 ZZ -6.8354 Octapole Moments (Debye-Ang^2) XXX 0.0121 XXY 0.0000 XYY 0.0040 YYY 0.0000 XXZ 4.2678 XYZ 0.0000 YYZ 4.2678 XZZ 0.0049 YZZ 0.0000 ZZZ 13.7113 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8136 XXXY 0.0000 XXYY -4.6045 XYYY 0.0000 YYYY -13.8136 XXXZ -0.0088 XXYZ 0.0000 XYYZ -0.0029 YYYZ 0.0000 XXZZ -7.6287 XYZZ 0.0000 YYZZ -7.6287 XZZZ -0.0092 YZZZ 0.0000 ZZZZ -32.1330 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H -0.001000 0.000000 -1.206113 2 Li 0.001000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871777478 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608152 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0327752199 3.34E-05 2 -8.0326906685 5.23E-06 3 -8.0326906736 1.43E-06 4 -8.0326906742 4.73E-07 5 -8.0326906743 7.64E-08 6 -8.0326906743 1.11E-08 7 -8.0326906743 2.61E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.33 s wall 1.47 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874545 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212178 au MP2 total energy = -8.0434118922 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0073 Y 0.0000 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ 0.0014 YZ 0.0000 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX 0.0075 XXY 0.0000 XYY 0.0025 YYY 0.0000 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ 0.0030 YZZ 0.0000 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ -0.0049 XXYZ 0.0000 XYYZ -0.0016 YYYZ 0.0000 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ -0.0046 YZZZ 0.0000 ZZZZ -32.0837 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H -0.001000 0.000000 -1.206113 2 Li -0.001000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871785112 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326905821 1.62E-05 2 -8.0326906615 5.98E-06 3 -8.0326906726 1.11E-06 4 -8.0326906731 1.94E-07 5 -8.0326906731 4.75E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.96 s wall 1.06 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874553 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212187 au MP2 total energy = -8.0434118918 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- 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 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ -0.0059 YZ 0.0000 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX 0.0167 XXY 0.0000 XYY 0.0056 YYY 0.0000 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ 0.0068 YZZ 0.0000 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ -0.0128 XXYZ 0.0000 XYYZ -0.0043 YYYZ 0.0000 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ -0.0137 YZZZ 0.0000 ZZZZ -32.0837 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H -0.001000 0.000000 -1.206113 2 Li 0.000000 0.001000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871781295 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326905228 1.14E-05 2 -8.0326906679 4.23E-06 3 -8.0326906735 7.82E-07 4 -8.0326906737 1.37E-07 5 -8.0326906737 3.37E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.95 s wall 1.06 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874548 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212182 au MP2 total energy = -8.0434118919 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0037 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ -0.0023 YZ 0.0036 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX 0.0121 XXY -0.0015 XYY 0.0040 YYY -0.0046 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ 0.0049 YZZ -0.0019 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ -0.0088 XXYZ 0.0013 XYYZ -0.0029 YYYZ 0.0040 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ -0.0092 YZZZ 0.0045 ZZZZ -32.0837 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H -0.001000 0.000000 -1.206113 2 Li 0.000000 -0.001000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871781295 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326904773 1.62E-05 2 -8.0326906621 5.98E-06 3 -8.0326906732 1.11E-06 4 -8.0326906737 1.94E-07 5 -8.0326906737 4.74E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.96 s wall 1.06 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874548 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212182 au MP2 total energy = -8.0434118920 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y -0.0037 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ -0.0023 YZ -0.0036 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX 0.0121 XXY 0.0015 XYY 0.0040 YYY 0.0046 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ 0.0049 YZZ 0.0019 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ -0.0088 XXYZ -0.0013 XYYZ -0.0029 YYYZ -0.0040 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ -0.0092 YZZZ -0.0045 ZZZZ -32.0837 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H -0.001000 0.000000 -1.206113 2 Li 0.000000 0.000000 0.403038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9865648426 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.609151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.65E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326066187 3.34E-05 2 -8.0326913334 5.24E-06 3 -8.0326913385 1.43E-06 4 -8.0326913391 4.74E-07 5 -8.0326913392 7.65E-08 6 -8.0326913392 1.11E-08 7 -8.0326913392 2.63E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.36 s wall 1.52 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168448 au abab correlation energy = -0.0106867561 au bbbb correlation energy = -0.0000168448 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107204458 au MP2 total energy = -8.0434117850 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.565 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104608 2 Li 0.104608 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0000 Z 5.9047 Tot 5.9047 Quadrupole Moments (Debye-Ang) XX -5.5789 XY 0.0000 YY -5.5789 XZ -0.0023 YZ 0.0000 ZZ -6.8236 Octapole Moments (Debye-Ang^2) XXX 0.0121 XXY 0.0000 XYY 0.0040 YYY 0.0000 XXZ 4.2623 XYZ 0.0000 YYZ 4.2623 XZZ 0.0049 YZZ 0.0000 ZZZ 13.6908 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8136 XXXY 0.0000 XXYY -4.6045 XYYY 0.0000 YYYY -13.8136 XXXZ -0.0088 XXYZ 0.0000 XYYZ -0.0029 YYYZ 0.0000 XXZZ -7.6202 XYZZ 0.0000 YYZZ -7.6202 XZZZ -0.0092 YZZZ 0.0000 ZZZZ -32.0782 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H -0.001000 0.000000 -1.206113 2 Li 0.000000 0.000000 0.401038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877925615 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.607151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0328590801 6.48E-05 2 -8.0326897586 8.60E-06 3 -8.0326897696 1.66E-06 4 -8.0326897702 5.29E-07 5 -8.0326897703 9.82E-08 6 -8.0326897703 2.59E-08 7 -8.0326897703 2.57E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.30 s wall 1.46 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000169187 au abab correlation energy = -0.0106881597 au bbbb correlation energy = -0.0000169187 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107219970 au MP2 total energy = -8.0434117673 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.103845 2 Li 0.103845 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0000 Z 5.9007 Tot 5.9007 Quadrupole Moments (Debye-Ang) XX -5.5766 XY 0.0000 YY -5.5766 XZ -0.0023 YZ 0.0000 ZZ -6.8368 Octapole Moments (Debye-Ang^2) XXX 0.0121 XXY 0.0000 XYY 0.0040 YYY 0.0000 XXZ 4.2660 XYZ 0.0000 YYZ 4.2660 XZZ 0.0049 YZZ 0.0000 ZZZ 13.6990 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8002 XXXY 0.0000 XXYY -4.6001 XYYY 0.0000 YYYY -13.8002 XXXZ -0.0088 XXYZ 0.0000 XYYZ -0.0029 YYYZ 0.0000 XXZZ -7.6200 XYZZ 0.0000 YYZZ -7.6200 XZZZ -0.0092 YZZZ 0.0000 ZZZZ -32.0893 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.002000 -1.206113 2 Li 0.000000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871777478 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608152 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326056656 3.72E-05 2 -8.0326906568 7.96E-06 3 -8.0326906719 2.59E-06 4 -8.0326906741 6.92E-07 5 -8.0326906743 1.12E-07 6 -8.0326906743 1.02E-08 7 -8.0326906743 2.90E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.32 s wall 1.47 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874543 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212176 au MP2 total energy = -8.0434118919 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0073 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ 0.0000 YZ 0.0045 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0081 XYY 0.0000 YYY -0.0243 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ 0.0000 YZZ -0.0098 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8070 XXXZ 0.0000 XXYZ 0.0059 XYYZ 0.0000 YYYZ 0.0177 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ 0.0000 YZZZ 0.0183 ZZZZ -32.0838 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.001000 -1.205113 2 Li 0.000000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877925615 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.607151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0327744601 3.35E-05 2 -8.0326897645 5.24E-06 3 -8.0326897696 1.43E-06 4 -8.0326897702 4.73E-07 5 -8.0326897703 7.65E-08 6 -8.0326897703 1.11E-08 7 -8.0326897703 2.64E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.32 s wall 1.55 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000169187 au abab correlation energy = -0.0106881597 au bbbb correlation energy = -0.0000169187 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107219971 au MP2 total energy = -8.0434117674 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.103845 2 Li 0.103845 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0037 Z 5.9007 Tot 5.9007 Quadrupole Moments (Debye-Ang) XX -5.5766 XY 0.0000 YY -5.5766 XZ 0.0000 YZ 0.0023 ZZ -6.8250 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0040 XYY 0.0000 YYY -0.0121 XXZ 4.2604 XYZ 0.0000 YYZ 4.2604 XZZ 0.0000 YZZ -0.0049 ZZZ 13.6785 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8002 XXXY 0.0000 XXYY -4.6001 XYYY 0.0000 YYYY -13.8002 XXXZ 0.0000 XXYZ 0.0029 XYYZ 0.0000 YYYZ 0.0088 XXZZ -7.6115 XYZZ 0.0000 YYZZ -7.6115 XZZZ 0.0000 YZZZ 0.0091 ZZZZ -32.0345 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.001000 -1.207113 2 Li 0.000000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9865648426 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.609151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.65E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0325219331 6.48E-05 2 -8.0326913275 8.60E-06 3 -8.0326913385 1.66E-06 4 -8.0326913391 5.28E-07 5 -8.0326913392 9.82E-08 6 -8.0326913392 2.59E-08 7 -8.0326913392 2.56E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.31 s wall 1.48 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168448 au abab correlation energy = -0.0106867562 au bbbb correlation energy = -0.0000168448 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107204459 au MP2 total energy = -8.0434117851 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.565 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104608 2 Li 0.104608 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0037 Z 5.9047 Tot 5.9047 Quadrupole Moments (Debye-Ang) XX -5.5789 XY 0.0000 YY -5.5789 XZ 0.0000 YZ 0.0023 ZZ -6.8354 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0040 XYY 0.0000 YYY -0.0121 XXZ 4.2678 XYZ 0.0000 YYZ 4.2678 XZZ 0.0000 YZZ -0.0049 ZZZ 13.7113 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8136 XXXY 0.0000 XXYY -4.6045 XYYY 0.0000 YYYY -13.8136 XXXZ 0.0000 XXYZ 0.0029 XYYZ 0.0000 YYYZ 0.0088 XXZZ -7.6287 XYZZ 0.0000 YYZZ -7.6287 XZZZ 0.0000 YZZZ 0.0092 ZZZZ -32.1330 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.001000 -1.206113 2 Li 0.001000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871781295 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0327752721 3.34E-05 2 -8.0326906679 5.23E-06 3 -8.0326906730 1.43E-06 4 -8.0326906736 4.73E-07 5 -8.0326906737 7.64E-08 6 -8.0326906737 1.11E-08 7 -8.0326906737 2.61E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.34 s wall 1.49 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874550 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212183 au MP2 total energy = -8.0434118920 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y -0.0037 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ 0.0036 YZ 0.0023 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX -0.0046 XXY -0.0040 XYY -0.0015 YYY -0.0121 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ -0.0019 YZZ -0.0049 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ 0.0040 XXYZ 0.0029 XYYZ 0.0013 YYYZ 0.0088 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ 0.0045 YZZZ 0.0092 ZZZZ -32.0837 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.001000 -1.206113 2 Li -0.001000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871781295 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326904773 1.62E-05 2 -8.0326906621 5.98E-06 3 -8.0326906732 1.11E-06 4 -8.0326906737 1.94E-07 5 -8.0326906737 4.73E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.96 s wall 1.07 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874548 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212182 au MP2 total energy = -8.0434118919 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y -0.0037 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ -0.0036 YZ 0.0023 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX 0.0046 XXY -0.0040 XYY 0.0015 YYY -0.0121 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ 0.0019 YZZ -0.0049 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ -0.0040 XXYZ 0.0029 XYYZ -0.0013 YYYZ 0.0088 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ -0.0045 YZZZ 0.0092 ZZZZ -32.0837 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.001000 -1.206113 2 Li 0.000000 0.001000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871785112 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326906276 1.14E-05 2 -8.0326906673 4.23E-06 3 -8.0326906729 7.82E-07 4 -8.0326906731 1.37E-07 5 -8.0326906731 3.34E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.96 s wall 1.07 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874553 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212187 au MP2 total energy = -8.0434118918 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- 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 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ 0.0000 YZ 0.0059 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0056 XYY 0.0000 YYY -0.0167 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ 0.0000 YZZ -0.0068 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ 0.0000 XXYZ 0.0043 XYYZ 0.0000 YYYZ 0.0128 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ 0.0000 YZZZ 0.0137 ZZZZ -32.0837 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.001000 -1.206113 2 Li 0.000000 -0.001000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871777478 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608152 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326903725 1.62E-05 2 -8.0326906627 5.98E-06 3 -8.0326906739 1.11E-06 4 -8.0326906743 1.94E-07 5 -8.0326906743 4.77E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.96 s wall 1.07 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874544 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212177 au MP2 total energy = -8.0434118921 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0073 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ 0.0000 YZ -0.0014 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0025 XYY 0.0000 YYY -0.0075 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ 0.0000 YZZ -0.0030 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ 0.0000 XXYZ 0.0016 XYYZ 0.0000 YYYZ 0.0049 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ 0.0000 YZZZ 0.0046 ZZZZ -32.0837 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.001000 -1.206113 2 Li 0.000000 0.000000 0.403038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9865648426 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.609151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.65E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326066713 3.33E-05 2 -8.0326913334 5.24E-06 3 -8.0326913385 1.43E-06 4 -8.0326913391 4.74E-07 5 -8.0326913392 7.65E-08 6 -8.0326913392 1.11E-08 7 -8.0326913392 2.63E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.33 s wall 1.49 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168448 au abab correlation energy = -0.0106867561 au bbbb correlation energy = -0.0000168448 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107204458 au MP2 total energy = -8.0434117850 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.565 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104608 2 Li 0.104608 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0037 Z 5.9047 Tot 5.9047 Quadrupole Moments (Debye-Ang) XX -5.5789 XY 0.0000 YY -5.5789 XZ 0.0000 YZ 0.0023 ZZ -6.8236 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0040 XYY 0.0000 YYY -0.0121 XXZ 4.2623 XYZ 0.0000 YYZ 4.2623 XZZ 0.0000 YZZ -0.0049 ZZZ 13.6908 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8136 XXXY 0.0000 XXYY -4.6045 XYYY 0.0000 YYYY -13.8136 XXXZ 0.0000 XXYZ 0.0029 XYYZ 0.0000 YYYZ 0.0088 XXZZ -7.6202 XYZZ 0.0000 YYZZ -7.6202 XZZZ 0.0000 YZZZ 0.0092 ZZZZ -32.0782 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.001000 -1.206113 2 Li 0.000000 0.000000 0.401038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877925615 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.607151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0328590801 6.48E-05 2 -8.0326897586 8.60E-06 3 -8.0326897696 1.66E-06 4 -8.0326897702 5.29E-07 5 -8.0326897703 9.82E-08 6 -8.0326897703 2.59E-08 7 -8.0326897703 2.57E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.34 s wall 1.49 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000169187 au abab correlation energy = -0.0106881597 au bbbb correlation energy = -0.0000169187 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107219970 au MP2 total energy = -8.0434117673 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.103845 2 Li 0.103845 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0037 Z 5.9007 Tot 5.9007 Quadrupole Moments (Debye-Ang) XX -5.5766 XY 0.0000 YY -5.5766 XZ 0.0000 YZ 0.0023 ZZ -6.8368 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0040 XYY 0.0000 YYY -0.0121 XXZ 4.2660 XYZ 0.0000 YYZ 4.2660 XZZ 0.0000 YZZ -0.0049 ZZZ 13.6990 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8002 XXXY 0.0000 XXYY -4.6001 XYYY 0.0000 YYYY -13.8002 XXXZ 0.0000 XXYZ 0.0029 XYYZ 0.0000 YYYZ 0.0088 XXZZ -7.6200 XYZZ 0.0000 YYZZ -7.6200 XZZZ 0.0000 YZZZ 0.0092 ZZZZ -32.0893 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 -0.002000 -1.206113 2 Li 0.000000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871777478 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608152 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326054690 4.05E-05 2 -8.0326906451 9.96E-06 3 -8.0326906705 3.23E-06 4 -8.0326906741 7.81E-07 5 -8.0326906743 1.32E-07 6 -8.0326906743 1.01E-08 7 -8.0326906743 2.99E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.33 s wall 1.48 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874543 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212176 au MP2 total energy = -8.0434118919 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0073 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ 0.0000 YZ -0.0045 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0081 XYY 0.0000 YYY 0.0243 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ 0.0000 YZZ 0.0098 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8070 XXXZ 0.0000 XXYZ -0.0059 XYYZ 0.0000 YYYZ -0.0177 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ 0.0000 YZZZ -0.0183 ZZZZ -32.0838 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 -0.001000 -1.205113 2 Li 0.000000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877925615 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.607151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0327744601 3.35E-05 2 -8.0326897645 5.24E-06 3 -8.0326897696 1.43E-06 4 -8.0326897702 4.73E-07 5 -8.0326897703 7.65E-08 6 -8.0326897703 1.12E-08 7 -8.0326897703 2.63E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.33 s wall 1.48 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000169187 au abab correlation energy = -0.0106881597 au bbbb correlation energy = -0.0000169187 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107219970 au MP2 total energy = -8.0434117674 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.103845 2 Li 0.103845 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0037 Z 5.9007 Tot 5.9007 Quadrupole Moments (Debye-Ang) XX -5.5766 XY 0.0000 YY -5.5766 XZ 0.0000 YZ -0.0023 ZZ -6.8250 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0040 XYY 0.0000 YYY 0.0121 XXZ 4.2604 XYZ 0.0000 YYZ 4.2604 XZZ 0.0000 YZZ 0.0049 ZZZ 13.6785 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8002 XXXY 0.0000 XXYY -4.6001 XYYY 0.0000 YYYY -13.8002 XXXZ 0.0000 XXYZ -0.0029 XYYZ 0.0000 YYYZ -0.0088 XXZZ -7.6115 XYZZ 0.0000 YYZZ -7.6115 XZZZ 0.0000 YZZZ -0.0091 ZZZZ -32.0345 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 -0.001000 -1.207113 2 Li 0.000000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9865648426 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.609151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.65E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0325219331 6.48E-05 2 -8.0326913275 8.60E-06 3 -8.0326913385 1.66E-06 4 -8.0326913391 5.29E-07 5 -8.0326913392 9.82E-08 6 -8.0326913392 2.58E-08 7 -8.0326913392 2.57E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.30 s wall 1.47 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168448 au abab correlation energy = -0.0106867562 au bbbb correlation energy = -0.0000168448 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107204459 au MP2 total energy = -8.0434117851 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.565 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104608 2 Li 0.104608 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0037 Z 5.9047 Tot 5.9047 Quadrupole Moments (Debye-Ang) XX -5.5789 XY 0.0000 YY -5.5789 XZ 0.0000 YZ -0.0023 ZZ -6.8354 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0040 XYY 0.0000 YYY 0.0121 XXZ 4.2678 XYZ 0.0000 YYZ 4.2678 XZZ 0.0000 YZZ 0.0049 ZZZ 13.7113 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8136 XXXY 0.0000 XXYY -4.6045 XYYY 0.0000 YYYY -13.8136 XXXZ 0.0000 XXYZ -0.0029 XYYZ 0.0000 YYYZ -0.0088 XXZZ -7.6287 XYZZ 0.0000 YYZZ -7.6287 XZZZ 0.0000 YZZZ -0.0092 ZZZZ -32.1330 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 -0.001000 -1.206113 2 Li 0.001000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871781295 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0327752721 3.34E-05 2 -8.0326906679 5.23E-06 3 -8.0326906730 1.43E-06 4 -8.0326906736 4.73E-07 5 -8.0326906737 7.64E-08 6 -8.0326906737 1.11E-08 7 -8.0326906737 2.61E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.33 s wall 1.48 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874550 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212183 au MP2 total energy = -8.0434118920 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0037 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ 0.0036 YZ -0.0023 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX -0.0046 XXY 0.0040 XYY -0.0015 YYY 0.0121 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ -0.0019 YZZ 0.0049 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ 0.0040 XXYZ -0.0029 XYYZ 0.0013 YYYZ -0.0088 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ 0.0045 YZZZ -0.0092 ZZZZ -32.0837 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 -0.001000 -1.206113 2 Li -0.001000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871781295 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326904773 1.62E-05 2 -8.0326906621 5.98E-06 3 -8.0326906732 1.11E-06 4 -8.0326906737 1.94E-07 5 -8.0326906737 4.74E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.97 s wall 1.06 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874548 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212182 au MP2 total energy = -8.0434118919 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0037 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ -0.0036 YZ -0.0023 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX 0.0046 XXY 0.0040 XYY 0.0015 YYY 0.0121 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ 0.0019 YZZ 0.0049 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ -0.0040 XXYZ -0.0029 XYYZ -0.0013 YYYZ -0.0088 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ -0.0045 YZZZ -0.0092 ZZZZ -32.0837 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 -0.001000 -1.206113 2 Li 0.000000 0.001000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871777478 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608152 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326905234 1.14E-05 2 -8.0326906685 4.23E-06 3 -8.0326906741 7.82E-07 4 -8.0326906743 1.37E-07 5 -8.0326906743 3.34E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.96 s wall 1.07 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874544 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212177 au MP2 total energy = -8.0434118920 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0073 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ 0.0000 YZ 0.0014 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0025 XYY 0.0000 YYY 0.0075 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ 0.0000 YZZ 0.0030 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ 0.0000 XXYZ -0.0016 XYYZ 0.0000 YYYZ -0.0049 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ 0.0000 YZZZ -0.0046 ZZZZ -32.0838 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 -0.001000 -1.206113 2 Li 0.000000 -0.001000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871785112 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326905821 1.62E-05 2 -8.0326906615 5.98E-06 3 -8.0326906726 1.11E-06 4 -8.0326906731 1.94E-07 5 -8.0326906731 4.73E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.96 s wall 1.07 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874553 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212187 au MP2 total energy = -8.0434118918 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- 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 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ 0.0000 YZ -0.0059 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0056 XYY 0.0000 YYY 0.0167 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ 0.0000 YZZ 0.0068 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ 0.0000 XXYZ -0.0043 XYYZ 0.0000 YYYZ -0.0128 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ 0.0000 YZZZ -0.0137 ZZZZ -32.0837 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 -0.001000 -1.206113 2 Li 0.000000 0.000000 0.403038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9865648426 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.609151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.65E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326065660 3.34E-05 2 -8.0326913334 5.24E-06 3 -8.0326913385 1.43E-06 4 -8.0326913391 4.74E-07 5 -8.0326913392 7.65E-08 6 -8.0326913392 1.11E-08 7 -8.0326913392 2.63E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.35 s wall 1.56 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168448 au abab correlation energy = -0.0106867561 au bbbb correlation energy = -0.0000168448 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107204458 au MP2 total energy = -8.0434117850 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.565 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104608 2 Li 0.104608 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0037 Z 5.9047 Tot 5.9047 Quadrupole Moments (Debye-Ang) XX -5.5789 XY 0.0000 YY -5.5789 XZ 0.0000 YZ -0.0023 ZZ -6.8236 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0040 XYY 0.0000 YYY 0.0121 XXZ 4.2623 XYZ 0.0000 YYZ 4.2623 XZZ 0.0000 YZZ 0.0049 ZZZ 13.6908 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8136 XXXY 0.0000 XXYY -4.6045 XYYY 0.0000 YYYY -13.8136 XXXZ 0.0000 XXYZ -0.0029 XYYZ 0.0000 YYYZ -0.0088 XXZZ -7.6202 XYZZ 0.0000 YYZZ -7.6202 XZZZ 0.0000 YZZZ -0.0092 ZZZZ -32.0782 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 -0.001000 -1.206113 2 Li 0.000000 0.000000 0.401038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877925615 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.607151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0328590801 6.48E-05 2 -8.0326897586 8.60E-06 3 -8.0326897696 1.66E-06 4 -8.0326897702 5.29E-07 5 -8.0326897703 9.82E-08 6 -8.0326897703 2.59E-08 7 -8.0326897703 2.57E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.33 s wall 1.49 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000169187 au abab correlation energy = -0.0106881597 au bbbb correlation energy = -0.0000169187 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107219970 au MP2 total energy = -8.0434117673 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.103845 2 Li 0.103845 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0037 Z 5.9007 Tot 5.9007 Quadrupole Moments (Debye-Ang) XX -5.5766 XY 0.0000 YY -5.5766 XZ 0.0000 YZ -0.0023 ZZ -6.8368 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0040 XYY 0.0000 YYY 0.0121 XXZ 4.2660 XYZ 0.0000 YYZ 4.2660 XZZ 0.0000 YZZ 0.0049 ZZZ 13.6990 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8002 XXXY 0.0000 XXYY -4.6001 XYYY 0.0000 YYYY -13.8002 XXXZ 0.0000 XXYZ -0.0029 XYYZ 0.0000 YYYZ -0.0088 XXZZ -7.6200 XYZZ 0.0000 YYZZ -7.6200 XZZZ 0.0000 YZZZ -0.0092 ZZZZ -32.0893 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.204113 2 Li 0.000000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9884077590 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0327732515 3.35E-05 2 -8.0326886227 5.24E-06 3 -8.0326886278 1.43E-06 4 -8.0326886284 4.73E-07 5 -8.0326886285 7.63E-08 6 -8.0326886285 1.12E-08 7 -8.0326886285 2.67E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.34 s wall 1.49 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000169558 au abab correlation energy = -0.0106888704 au bbbb correlation energy = -0.0000169558 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107227820 au MP2 total energy = -8.0434114105 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.103464 2 Li 0.103464 ---------------------------------------- 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 5.8987 Tot 5.8987 Quadrupole Moments (Debye-Ang) XX -5.5755 XY 0.0000 YY -5.5755 XZ 0.0000 YZ 0.0000 ZZ -6.8197 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2567 XYZ 0.0000 YYZ 4.2567 XZZ 0.0000 YZZ 0.0000 ZZZ 13.6622 Hexadecapole Moments (Debye-Ang^3) XXXX -13.7934 XXXY 0.0000 XXYY -4.5978 XYYY 0.0000 YYYY -13.7934 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.6029 XYZZ 0.0000 YYZZ -7.6029 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -31.9854 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.205113 2 Li 0.001000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877925615 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.607151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326050247 3.35E-05 2 -8.0326897645 5.24E-06 3 -8.0326897696 1.43E-06 4 -8.0326897702 4.73E-07 5 -8.0326897703 7.65E-08 6 -8.0326897703 1.11E-08 7 -8.0326897703 2.60E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.33 s wall 1.50 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000169187 au abab correlation energy = -0.0106881595 au bbbb correlation energy = -0.0000169187 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107219969 au MP2 total energy = -8.0434117672 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.103845 2 Li 0.103845 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0000 Z 5.9007 Tot 5.9007 Quadrupole Moments (Debye-Ang) XX -5.5766 XY 0.0000 YY -5.5766 XZ 0.0036 YZ 0.0000 ZZ -6.8250 Octapole Moments (Debye-Ang^2) XXX -0.0046 XXY 0.0000 XYY -0.0015 YYY 0.0000 XXZ 4.2604 XYZ 0.0000 YYZ 4.2604 XZZ -0.0019 YZZ 0.0000 ZZZ 13.6785 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8002 XXXY 0.0000 XXYY -4.6001 XYYY 0.0000 YYYY -13.8002 XXXZ 0.0040 XXYZ 0.0000 XYYZ 0.0013 YYYZ 0.0000 XXZZ -7.6115 XYZZ 0.0000 YYZZ -7.6115 XZZZ 0.0045 YZZZ 0.0000 ZZZZ -32.0345 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.205113 2 Li -0.001000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877925615 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.607151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326895735 1.62E-05 2 -8.0326897586 5.99E-06 3 -8.0326897699 1.11E-06 4 -8.0326897703 1.95E-07 5 -8.0326897703 4.74E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.95 s wall 1.07 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000169187 au abab correlation energy = -0.0106881596 au bbbb correlation energy = -0.0000169187 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107219970 au MP2 total energy = -8.0434117673 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.103845 2 Li 0.103845 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0000 Z 5.9007 Tot 5.9007 Quadrupole Moments (Debye-Ang) XX -5.5766 XY 0.0000 YY -5.5766 XZ -0.0036 YZ 0.0000 ZZ -6.8250 Octapole Moments (Debye-Ang^2) XXX 0.0046 XXY 0.0000 XYY 0.0015 YYY 0.0000 XXZ 4.2604 XYZ 0.0000 YYZ 4.2604 XZZ 0.0019 YZZ 0.0000 ZZZ 13.6785 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8002 XXXY 0.0000 XXYY -4.6001 XYYY 0.0000 YYYY -13.8002 XXXZ -0.0040 XXYZ 0.0000 XYYZ -0.0013 YYYZ 0.0000 XXZZ -7.6115 XYZZ 0.0000 YYZZ -7.6115 XZZZ -0.0045 YZZZ 0.0000 ZZZZ -32.0345 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.205113 2 Li 0.000000 0.001000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877925615 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.607151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326896719 1.14E-05 2 -8.0326897645 4.23E-06 3 -8.0326897701 7.83E-07 4 -8.0326897703 1.37E-07 5 -8.0326897703 3.35E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.97 s wall 1.07 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000169187 au abab correlation energy = -0.0106881596 au bbbb correlation energy = -0.0000169187 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107219970 au MP2 total energy = -8.0434117673 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.103845 2 Li 0.103845 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0037 Z 5.9007 Tot 5.9007 Quadrupole Moments (Debye-Ang) XX -5.5766 XY 0.0000 YY -5.5766 XZ 0.0000 YZ 0.0036 ZZ -6.8250 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0015 XYY 0.0000 YYY -0.0046 XXZ 4.2604 XYZ 0.0000 YYZ 4.2604 XZZ 0.0000 YZZ -0.0019 ZZZ 13.6785 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8002 XXXY 0.0000 XXYY -4.6001 XYYY 0.0000 YYYY -13.8002 XXXZ 0.0000 XXYZ 0.0013 XYYZ 0.0000 YYYZ 0.0040 XXZZ -7.6115 XYZZ 0.0000 YYZZ -7.6115 XZZZ 0.0000 YZZZ 0.0045 ZZZZ -32.0345 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.205113 2 Li 0.000000 -0.001000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877925615 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.607151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326895735 1.62E-05 2 -8.0326897586 5.99E-06 3 -8.0326897699 1.11E-06 4 -8.0326897703 1.94E-07 5 -8.0326897703 4.75E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.95 s wall 1.06 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000169187 au abab correlation energy = -0.0106881596 au bbbb correlation energy = -0.0000169187 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107219970 au MP2 total energy = -8.0434117673 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.103845 2 Li 0.103845 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0037 Z 5.9007 Tot 5.9007 Quadrupole Moments (Debye-Ang) XX -5.5766 XY 0.0000 YY -5.5766 XZ 0.0000 YZ -0.0036 ZZ -6.8250 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0015 XYY 0.0000 YYY 0.0046 XXZ 4.2604 XYZ 0.0000 YYZ 4.2604 XZZ 0.0000 YZZ 0.0019 ZZZ 13.6785 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8002 XXXY 0.0000 XXYY -4.6001 XYYY 0.0000 YYYY -13.8002 XXXZ 0.0000 XXYZ -0.0013 XYYZ 0.0000 YYYZ -0.0040 XXZZ -7.6115 XYZZ 0.0000 YYZZ -7.6115 XZZZ 0.0000 YZZZ -0.0045 ZZZZ -32.0345 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.205113 2 Li 0.000000 0.000000 0.403038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871785112 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326059664 3.34E-05 2 -8.0326906673 5.24E-06 3 -8.0326906724 1.43E-06 4 -8.0326906730 4.74E-07 5 -8.0326906731 7.65E-08 6 -8.0326906731 1.11E-08 7 -8.0326906731 2.63E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.34 s wall 1.53 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874552 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212186 au MP2 total energy = -8.0434118917 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- 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 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ 0.0000 YZ 0.0000 ZZ -6.8184 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2585 XYZ 0.0000 YYZ 4.2585 XZZ 0.0000 YZZ 0.0000 ZZZ 13.6744 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.6116 XYZZ 0.0000 YYZZ -7.6116 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.0290 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.205113 2 Li 0.000000 0.000000 0.401038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9884077590 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0328579102 6.49E-05 2 -8.0326886168 8.59E-06 3 -8.0326886278 1.66E-06 4 -8.0326886284 5.29E-07 5 -8.0326886285 9.75E-08 6 -8.0326886285 2.61E-08 7 -8.0326886285 2.68E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.33 s wall 1.47 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000169558 au abab correlation energy = -0.0106888703 au bbbb correlation energy = -0.0000169558 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107227819 au MP2 total energy = -8.0434114104 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.103464 2 Li 0.103464 ---------------------------------------- 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 5.8987 Tot 5.8987 Quadrupole Moments (Debye-Ang) XX -5.5755 XY 0.0000 YY -5.5755 XZ 0.0000 YZ 0.0000 ZZ -6.8315 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2623 XYZ 0.0000 YYZ 4.2623 XZZ 0.0000 YZZ 0.0000 ZZZ 13.6827 Hexadecapole Moments (Debye-Ang^3) XXXX -13.7934 XXXY 0.0000 XXYY -4.5978 XYYY 0.0000 YYYY -13.7934 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.6115 XYZZ 0.0000 YYZZ -7.6115 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.0400 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.208113 2 Li 0.000000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9859523171 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.610151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.66E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0323528575 1.30E-04 2 -8.0326917216 1.72E-05 3 -8.0326917656 3.33E-06 4 -8.0326917682 1.06E-06 5 -8.0326917686 1.96E-07 6 -8.0326917686 5.17E-08 7 -8.0326917686 5.00E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.33 s wall 1.47 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168081 au abab correlation energy = -0.0106860632 au bbbb correlation energy = -0.0000168081 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107196795 au MP2 total energy = -8.0434114481 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.565 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104988 2 Li 0.104988 ---------------------------------------- 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 5.9067 Tot 5.9067 Quadrupole Moments (Debye-Ang) XX -5.5801 XY 0.0000 YY -5.5801 XZ 0.0000 YZ 0.0000 ZZ -6.8407 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2716 XYZ 0.0000 YYZ 4.2716 XZZ 0.0000 YZZ 0.0000 ZZZ 13.7276 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8203 XXXY 0.0000 XXYY -4.6068 XYYY 0.0000 YYYY -13.8203 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.6373 XYZZ 0.0000 YYZZ -7.6373 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.1824 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.207113 2 Li 0.001000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9865648426 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.609151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.65E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0327759518 3.33E-05 2 -8.0326913334 5.23E-06 3 -8.0326913385 1.43E-06 4 -8.0326913391 4.73E-07 5 -8.0326913392 7.64E-08 6 -8.0326913392 1.10E-08 7 -8.0326913392 2.60E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.33 s wall 1.50 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168448 au abab correlation energy = -0.0106867563 au bbbb correlation energy = -0.0000168448 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107204460 au MP2 total energy = -8.0434117853 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.565 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104608 2 Li 0.104608 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0000 Z 5.9047 Tot 5.9047 Quadrupole Moments (Debye-Ang) XX -5.5789 XY 0.0000 YY -5.5789 XZ 0.0036 YZ 0.0000 ZZ -6.8354 Octapole Moments (Debye-Ang^2) XXX -0.0046 XXY 0.0000 XYY -0.0015 YYY 0.0000 XXZ 4.2678 XYZ 0.0000 YYZ 4.2678 XZZ -0.0019 YZZ 0.0000 ZZZ 13.7113 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8136 XXXY 0.0000 XXYY -4.6045 XYYY 0.0000 YYYY -13.8136 XXXZ 0.0040 XXYZ 0.0000 XYYZ 0.0013 YYYZ 0.0000 XXZZ -7.6287 XYZZ 0.0000 YYZZ -7.6287 XZZZ 0.0045 YZZZ 0.0000 ZZZZ -32.1330 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.207113 2 Li -0.001000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9865648426 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.609151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.65E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326911432 1.61E-05 2 -8.0326913276 5.97E-06 3 -8.0326913388 1.10E-06 4 -8.0326913392 1.94E-07 5 -8.0326913392 4.73E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.93 s wall 1.05 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168448 au abab correlation energy = -0.0106867562 au bbbb correlation energy = -0.0000168448 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107204459 au MP2 total energy = -8.0434117851 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.565 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104608 2 Li 0.104608 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0000 Z 5.9047 Tot 5.9047 Quadrupole Moments (Debye-Ang) XX -5.5789 XY 0.0000 YY -5.5789 XZ -0.0036 YZ 0.0000 ZZ -6.8354 Octapole Moments (Debye-Ang^2) XXX 0.0046 XXY 0.0000 XYY 0.0015 YYY 0.0000 XXZ 4.2678 XYZ 0.0000 YYZ 4.2678 XZZ 0.0019 YZZ 0.0000 ZZZ 13.7113 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8136 XXXY 0.0000 XXYY -4.6045 XYYY 0.0000 YYYY -13.8136 XXXZ -0.0040 XXYZ 0.0000 XYYZ -0.0013 YYYZ 0.0000 XXZZ -7.6287 XYZZ 0.0000 YYZZ -7.6287 XZZZ -0.0045 YZZZ 0.0000 ZZZZ -32.1330 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.207113 2 Li 0.000000 0.001000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9865648426 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.609151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.65E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326912412 1.14E-05 2 -8.0326913334 4.22E-06 3 -8.0326913390 7.81E-07 4 -8.0326913392 1.37E-07 5 -8.0326913392 3.34E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.95 s wall 1.06 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168448 au abab correlation energy = -0.0106867562 au bbbb correlation energy = -0.0000168448 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107204459 au MP2 total energy = -8.0434117851 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.565 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104608 2 Li 0.104608 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0037 Z 5.9047 Tot 5.9047 Quadrupole Moments (Debye-Ang) XX -5.5789 XY 0.0000 YY -5.5789 XZ 0.0000 YZ 0.0036 ZZ -6.8354 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0015 XYY 0.0000 YYY -0.0046 XXZ 4.2678 XYZ 0.0000 YYZ 4.2678 XZZ 0.0000 YZZ -0.0019 ZZZ 13.7113 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8136 XXXY 0.0000 XXYY -4.6045 XYYY 0.0000 YYYY -13.8136 XXXZ 0.0000 XXYZ 0.0013 XYYZ 0.0000 YYYZ 0.0040 XXZZ -7.6287 XYZZ 0.0000 YYZZ -7.6287 XZZZ 0.0000 YZZZ 0.0045 ZZZZ -32.1330 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.207113 2 Li 0.000000 -0.001000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9865648426 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.609151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.65E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326911433 1.61E-05 2 -8.0326913276 5.97E-06 3 -8.0326913388 1.10E-06 4 -8.0326913392 1.94E-07 5 -8.0326913392 4.75E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.95 s wall 1.07 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168448 au abab correlation energy = -0.0106867562 au bbbb correlation energy = -0.0000168448 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107204459 au MP2 total energy = -8.0434117852 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.565 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104608 2 Li 0.104608 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0037 Z 5.9047 Tot 5.9047 Quadrupole Moments (Debye-Ang) XX -5.5789 XY 0.0000 YY -5.5789 XZ 0.0000 YZ -0.0036 ZZ -6.8354 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0015 XYY 0.0000 YYY 0.0046 XXZ 4.2678 XYZ 0.0000 YYZ 4.2678 XZZ 0.0000 YZZ 0.0019 ZZZ 13.7113 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8136 XXXY 0.0000 XXYY -4.6045 XYYY 0.0000 YYYY -13.8136 XXXZ 0.0000 XXYZ -0.0013 XYYZ 0.0000 YYYZ -0.0040 XXZZ -7.6287 XYZZ 0.0000 YYZZ -7.6287 XZZZ 0.0000 YZZZ -0.0045 ZZZZ -32.1330 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.207113 2 Li 0.000000 0.000000 0.403038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9859523171 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.610151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.66E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326070341 3.33E-05 2 -8.0326917628 5.24E-06 3 -8.0326917679 1.43E-06 4 -8.0326917685 4.73E-07 5 -8.0326917686 7.64E-08 6 -8.0326917686 1.11E-08 7 -8.0326917686 2.63E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.34 s wall 1.53 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168081 au abab correlation energy = -0.0106860632 au bbbb correlation energy = -0.0000168081 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107196794 au MP2 total energy = -8.0434114480 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.565 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104988 2 Li 0.104988 ---------------------------------------- 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 5.9067 Tot 5.9067 Quadrupole Moments (Debye-Ang) XX -5.5801 XY 0.0000 YY -5.5801 XZ 0.0000 YZ 0.0000 ZZ -6.8289 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2660 XYZ 0.0000 YYZ 4.2660 XZZ 0.0000 YZZ 0.0000 ZZZ 13.7071 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8203 XXXY 0.0000 XXYY -4.6068 XYYY 0.0000 YYYY -13.8203 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.6288 XYZZ 0.0000 YYZZ -7.6288 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.1276 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.207113 2 Li 0.000000 0.000000 0.401038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871785112 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0328600111 6.48E-05 2 -8.0326906614 8.60E-06 3 -8.0326906724 1.66E-06 4 -8.0326906730 5.29E-07 5 -8.0326906731 9.84E-08 6 -8.0326906731 2.59E-08 7 -8.0326906731 2.56E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.34 s wall 1.48 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874553 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212187 au MP2 total energy = -8.0434118919 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104226 2 Li 0.104226 ---------------------------------------- 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 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ 0.0000 YZ 0.0000 ZZ -6.8420 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2697 XYZ 0.0000 YYZ 4.2697 XZZ 0.0000 YZZ 0.0000 ZZZ 13.7154 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.6286 XYZZ 0.0000 YYZZ -7.6286 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.1386 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.206113 2 Li 0.002000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871777478 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608152 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326903725 1.62E-05 2 -8.0326906627 5.98E-06 3 -8.0326906739 1.11E-06 4 -8.0326906743 1.94E-07 5 -8.0326906743 4.76E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.96 s wall 1.07 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874544 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212177 au MP2 total energy = -8.0434118921 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0073 Y 0.0000 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ 0.0073 YZ 0.0000 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX -0.0092 XXY 0.0000 XYY -0.0031 YYY 0.0000 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ -0.0038 YZZ 0.0000 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ 0.0079 XXYZ 0.0000 XYYZ 0.0026 YYYZ 0.0000 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ 0.0091 YZZZ 0.0000 ZZZZ -32.0838 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.206113 2 Li 0.001000 0.001000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871781295 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326906282 1.14E-05 2 -8.0326906679 4.23E-06 3 -8.0326906735 7.82E-07 4 -8.0326906737 1.37E-07 5 -8.0326906737 3.32E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.96 s wall 1.07 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874548 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212182 au MP2 total energy = -8.0434118919 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0037 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ 0.0036 YZ 0.0036 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX -0.0046 XXY -0.0015 XYY -0.0015 YYY -0.0046 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ -0.0019 YZZ -0.0019 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ 0.0040 XXYZ 0.0013 XYYZ 0.0013 YYYZ 0.0040 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ 0.0045 YZZZ 0.0045 ZZZZ -32.0837 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.206113 2 Li 0.001000 -0.001000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871781295 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326904773 1.62E-05 2 -8.0326906621 5.98E-06 3 -8.0326906732 1.11E-06 4 -8.0326906737 1.94E-07 5 -8.0326906737 4.74E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.97 s wall 1.07 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874548 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212182 au MP2 total energy = -8.0434118920 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y -0.0037 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ 0.0036 YZ -0.0036 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX -0.0046 XXY 0.0015 XYY -0.0015 YYY 0.0046 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ -0.0019 YZZ 0.0019 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ 0.0040 XXYZ -0.0013 XYYZ 0.0013 YYYZ -0.0040 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ 0.0045 YZZZ -0.0045 ZZZZ -32.0837 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.206113 2 Li 0.001000 0.000000 0.403038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9865648426 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.609151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.65E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326066187 3.34E-05 2 -8.0326913334 5.24E-06 3 -8.0326913385 1.43E-06 4 -8.0326913391 4.74E-07 5 -8.0326913392 7.65E-08 6 -8.0326913392 1.11E-08 7 -8.0326913392 2.63E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.49 s wall 1.64 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168448 au abab correlation energy = -0.0106867561 au bbbb correlation energy = -0.0000168448 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107204458 au MP2 total energy = -8.0434117850 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.565 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104608 2 Li 0.104608 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0000 Z 5.9047 Tot 5.9047 Quadrupole Moments (Debye-Ang) XX -5.5789 XY 0.0000 YY -5.5789 XZ 0.0037 YZ 0.0000 ZZ -6.8236 Octapole Moments (Debye-Ang^2) XXX -0.0046 XXY 0.0000 XYY -0.0015 YYY 0.0000 XXZ 4.2623 XYZ 0.0000 YYZ 4.2623 XZZ -0.0019 YZZ 0.0000 ZZZ 13.6908 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8136 XXXY 0.0000 XXYY -4.6045 XYYY 0.0000 YYYY -13.8136 XXXZ 0.0040 XXYZ 0.0000 XYYZ 0.0013 YYYZ 0.0000 XXZZ -7.6202 XYZZ 0.0000 YYZZ -7.6202 XZZZ 0.0045 YZZZ 0.0000 ZZZZ -32.0782 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.206113 2 Li 0.001000 0.000000 0.401038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877925615 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.607151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0328590801 6.48E-05 2 -8.0326897586 8.60E-06 3 -8.0326897696 1.66E-06 4 -8.0326897702 5.29E-07 5 -8.0326897703 9.82E-08 6 -8.0326897703 2.59E-08 7 -8.0326897703 2.57E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.49 s wall 1.65 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000169187 au abab correlation energy = -0.0106881597 au bbbb correlation energy = -0.0000169187 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107219970 au MP2 total energy = -8.0434117673 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.103845 2 Li 0.103845 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0037 Y 0.0000 Z 5.9007 Tot 5.9007 Quadrupole Moments (Debye-Ang) XX -5.5766 XY 0.0000 YY -5.5766 XZ 0.0036 YZ 0.0000 ZZ -6.8368 Octapole Moments (Debye-Ang^2) XXX -0.0046 XXY 0.0000 XYY -0.0015 YYY 0.0000 XXZ 4.2660 XYZ 0.0000 YYZ 4.2660 XZZ -0.0019 YZZ 0.0000 ZZZ 13.6990 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8002 XXXY 0.0000 XXYY -4.6001 XYYY 0.0000 YYYY -13.8002 XXXZ 0.0040 XXYZ 0.0000 XYYZ 0.0013 YYYZ 0.0000 XXZZ -7.6200 XYZZ 0.0000 YYZZ -7.6200 XZZZ 0.0045 YZZZ 0.0000 ZZZZ -32.0893 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.206113 2 Li -0.002000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871777478 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608152 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326054690 4.05E-05 2 -8.0326906451 9.96E-06 3 -8.0326906705 3.23E-06 4 -8.0326906741 7.81E-07 5 -8.0326906743 1.32E-07 6 -8.0326906743 1.01E-08 7 -8.0326906743 2.95E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.46 s wall 1.66 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874542 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212176 au MP2 total energy = -8.0434118919 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0073 Y 0.0000 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ -0.0073 YZ 0.0000 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX 0.0092 XXY 0.0000 XYY 0.0031 YYY 0.0000 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ 0.0038 YZZ 0.0000 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ -0.0079 XXYZ 0.0000 XYYZ -0.0026 YYYZ 0.0000 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ -0.0091 YZZZ 0.0000 ZZZZ -32.0838 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.206113 2 Li -0.001000 0.001000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871781295 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326906282 1.14E-05 2 -8.0326906679 4.23E-06 3 -8.0326906735 7.82E-07 4 -8.0326906737 1.37E-07 5 -8.0326906737 3.36E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.08 s wall 1.18 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874548 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212182 au MP2 total energy = -8.0434118919 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0037 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ -0.0036 YZ 0.0036 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX 0.0046 XXY -0.0015 XYY 0.0015 YYY -0.0046 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ 0.0019 YZZ -0.0019 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ -0.0040 XXYZ 0.0013 XYYZ -0.0013 YYYZ 0.0040 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ -0.0045 YZZZ 0.0045 ZZZZ -32.0837 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.206113 2 Li -0.001000 -0.001000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871781295 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326904773 1.62E-05 2 -8.0326906621 5.98E-06 3 -8.0326906732 1.11E-06 4 -8.0326906737 1.94E-07 5 -8.0326906737 4.74E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.08 s wall 1.18 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874548 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212182 au MP2 total energy = -8.0434118919 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y -0.0037 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ -0.0036 YZ -0.0036 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX 0.0046 XXY 0.0015 XYY 0.0015 YYY 0.0046 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ 0.0019 YZZ 0.0019 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ -0.0040 XXYZ -0.0013 XYYZ -0.0013 YYYZ -0.0040 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ -0.0045 YZZZ -0.0045 ZZZZ -32.0837 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.206113 2 Li -0.001000 0.000000 0.403038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9865648426 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.609151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.65E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326066187 3.34E-05 2 -8.0326913334 5.24E-06 3 -8.0326913385 1.43E-06 4 -8.0326913391 4.74E-07 5 -8.0326913392 7.65E-08 6 -8.0326913392 1.11E-08 7 -8.0326913392 2.63E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.50 s wall 1.65 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168448 au abab correlation energy = -0.0106867561 au bbbb correlation energy = -0.0000168448 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107204458 au MP2 total energy = -8.0434117850 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.565 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104608 2 Li 0.104608 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0000 Z 5.9047 Tot 5.9047 Quadrupole Moments (Debye-Ang) XX -5.5789 XY 0.0000 YY -5.5789 XZ -0.0037 YZ 0.0000 ZZ -6.8236 Octapole Moments (Debye-Ang^2) XXX 0.0046 XXY 0.0000 XYY 0.0015 YYY 0.0000 XXZ 4.2623 XYZ 0.0000 YYZ 4.2623 XZZ 0.0019 YZZ 0.0000 ZZZ 13.6908 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8136 XXXY 0.0000 XXYY -4.6045 XYYY 0.0000 YYYY -13.8136 XXXZ -0.0040 XXYZ 0.0000 XYYZ -0.0013 YYYZ 0.0000 XXZZ -7.6202 XYZZ 0.0000 YYZZ -7.6202 XZZZ -0.0045 YZZZ 0.0000 ZZZZ -32.0782 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.206113 2 Li -0.001000 0.000000 0.401038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877925615 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.607151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0328590801 6.48E-05 2 -8.0326897586 8.60E-06 3 -8.0326897696 1.66E-06 4 -8.0326897702 5.29E-07 5 -8.0326897703 9.83E-08 6 -8.0326897703 2.59E-08 7 -8.0326897703 2.57E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.50 s wall 1.65 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000169187 au abab correlation energy = -0.0106881597 au bbbb correlation energy = -0.0000169187 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107219970 au MP2 total energy = -8.0434117673 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.103845 2 Li 0.103845 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0037 Y 0.0000 Z 5.9007 Tot 5.9007 Quadrupole Moments (Debye-Ang) XX -5.5766 XY 0.0000 YY -5.5766 XZ -0.0036 YZ 0.0000 ZZ -6.8368 Octapole Moments (Debye-Ang^2) XXX 0.0046 XXY 0.0000 XYY 0.0015 YYY 0.0000 XXZ 4.2660 XYZ 0.0000 YYZ 4.2660 XZZ 0.0019 YZZ 0.0000 ZZZ 13.6990 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8002 XXXY 0.0000 XXYY -4.6001 XYYY 0.0000 YYYY -13.8002 XXXZ -0.0040 XXYZ 0.0000 XYYZ -0.0013 YYYZ 0.0000 XXZZ -7.6200 XYZZ 0.0000 YYZZ -7.6200 XZZZ -0.0045 YZZZ 0.0000 ZZZZ -32.0893 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.206113 2 Li 0.000000 0.002000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871777478 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608152 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326056656 3.72E-05 2 -8.0326906568 7.96E-06 3 -8.0326906719 2.59E-06 4 -8.0326906741 6.92E-07 5 -8.0326906743 1.12E-07 6 -8.0326906743 1.02E-08 7 -8.0326906743 2.91E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.49 s wall 1.64 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874543 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212176 au MP2 total energy = -8.0434118919 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0073 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ 0.0000 YZ 0.0073 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0031 XYY 0.0000 YYY -0.0092 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ 0.0000 YZZ -0.0038 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ 0.0000 XXYZ 0.0026 XYYZ 0.0000 YYYZ 0.0079 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ 0.0000 YZZZ 0.0091 ZZZZ -32.0838 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.206113 2 Li 0.000000 0.001000 0.403038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9865648426 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.609151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.65E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326066713 3.33E-05 2 -8.0326913334 5.24E-06 3 -8.0326913385 1.43E-06 4 -8.0326913391 4.74E-07 5 -8.0326913392 7.65E-08 6 -8.0326913392 1.11E-08 7 -8.0326913392 2.62E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.47 s wall 1.62 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168448 au abab correlation energy = -0.0106867561 au bbbb correlation energy = -0.0000168448 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107204458 au MP2 total energy = -8.0434117850 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.565 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104608 2 Li 0.104608 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0037 Z 5.9047 Tot 5.9047 Quadrupole Moments (Debye-Ang) XX -5.5789 XY 0.0000 YY -5.5789 XZ 0.0000 YZ 0.0037 ZZ -6.8236 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0015 XYY 0.0000 YYY -0.0046 XXZ 4.2623 XYZ 0.0000 YYZ 4.2623 XZZ 0.0000 YZZ -0.0019 ZZZ 13.6908 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8136 XXXY 0.0000 XXYY -4.6045 XYYY 0.0000 YYYY -13.8136 XXXZ 0.0000 XXYZ 0.0013 XYYZ 0.0000 YYYZ 0.0040 XXZZ -7.6202 XYZZ 0.0000 YYZZ -7.6202 XZZZ 0.0000 YZZZ 0.0045 ZZZZ -32.0782 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.206113 2 Li 0.000000 0.001000 0.401038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877925615 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.607151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0328590801 6.48E-05 2 -8.0326897586 8.60E-06 3 -8.0326897696 1.66E-06 4 -8.0326897702 5.29E-07 5 -8.0326897703 9.82E-08 6 -8.0326897703 2.59E-08 7 -8.0326897703 2.57E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.40 s wall 1.60 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000169187 au abab correlation energy = -0.0106881597 au bbbb correlation energy = -0.0000169187 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107219970 au MP2 total energy = -8.0434117673 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.103845 2 Li 0.103845 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0037 Z 5.9007 Tot 5.9007 Quadrupole Moments (Debye-Ang) XX -5.5766 XY 0.0000 YY -5.5766 XZ 0.0000 YZ 0.0036 ZZ -6.8368 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0015 XYY 0.0000 YYY -0.0046 XXZ 4.2660 XYZ 0.0000 YYZ 4.2660 XZZ 0.0000 YZZ -0.0019 ZZZ 13.6990 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8002 XXXY 0.0000 XXYY -4.6001 XYYY 0.0000 YYYY -13.8002 XXXZ 0.0000 XXYZ 0.0013 XYYZ 0.0000 YYYZ 0.0040 XXZZ -7.6200 XYZZ 0.0000 YYZZ -7.6200 XZZZ 0.0000 YZZZ 0.0045 ZZZZ -32.0893 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.206113 2 Li 0.000000 -0.002000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871777478 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608152 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326054690 4.05E-05 2 -8.0326906451 9.96E-06 3 -8.0326906705 3.23E-06 4 -8.0326906741 7.81E-07 5 -8.0326906743 1.32E-07 6 -8.0326906743 1.01E-08 7 -8.0326906743 2.96E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.33 s wall 1.49 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168817 au abab correlation energy = -0.0106874543 au bbbb correlation energy = -0.0000168817 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107212176 au MP2 total energy = -8.0434118919 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104227 2 Li 0.104227 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0073 Z 5.9027 Tot 5.9027 Quadrupole Moments (Debye-Ang) XX -5.5778 XY 0.0000 YY -5.5778 XZ 0.0000 YZ -0.0073 ZZ -6.8302 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0031 XYY 0.0000 YYY 0.0092 XXZ 4.2641 XYZ 0.0000 YYZ 4.2641 XZZ 0.0000 YZZ 0.0038 ZZZ 13.6949 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8069 XXXY 0.0000 XXYY -4.6023 XYYY 0.0000 YYYY -13.8069 XXXZ 0.0000 XXYZ -0.0026 XYYZ 0.0000 YYYZ -0.0079 XXZZ -7.6201 XYZZ 0.0000 YYZZ -7.6201 XZZZ 0.0000 YZZZ -0.0091 ZZZZ -32.0838 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.206113 2 Li 0.000000 -0.001000 0.403038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9865648426 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.609151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.65E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0326066713 3.33E-05 2 -8.0326913334 5.24E-06 3 -8.0326913385 1.43E-06 4 -8.0326913391 4.74E-07 5 -8.0326913392 7.65E-08 6 -8.0326913392 1.11E-08 7 -8.0326913392 2.63E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.33 s wall 1.49 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168448 au abab correlation energy = -0.0106867561 au bbbb correlation energy = -0.0000168448 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107204458 au MP2 total energy = -8.0434117850 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.565 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104608 2 Li 0.104608 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0037 Z 5.9047 Tot 5.9047 Quadrupole Moments (Debye-Ang) XX -5.5789 XY 0.0000 YY -5.5789 XZ 0.0000 YZ -0.0037 ZZ -6.8236 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0015 XYY 0.0000 YYY 0.0046 XXZ 4.2623 XYZ 0.0000 YYZ 4.2623 XZZ 0.0000 YZZ 0.0019 ZZZ 13.6908 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8136 XXXY 0.0000 XXYY -4.6045 XYYY 0.0000 YYYY -13.8136 XXXZ 0.0000 XXYZ -0.0013 XYYZ 0.0000 YYYZ -0.0040 XXZZ -7.6202 XYZZ 0.0000 YYZZ -7.6202 XZZZ 0.0000 YZZZ -0.0045 ZZZZ -32.0782 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.206113 2 Li 0.000000 -0.001000 0.401038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9877925615 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.607151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.64E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0328590801 6.48E-05 2 -8.0326897586 8.60E-06 3 -8.0326897696 1.66E-06 4 -8.0326897702 5.29E-07 5 -8.0326897703 9.82E-08 6 -8.0326897703 2.59E-08 7 -8.0326897703 2.57E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.40 s wall 1.57 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000169187 au abab correlation energy = -0.0106881597 au bbbb correlation energy = -0.0000169187 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107219970 au MP2 total energy = -8.0434117673 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.103845 2 Li 0.103845 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0037 Z 5.9007 Tot 5.9007 Quadrupole Moments (Debye-Ang) XX -5.5766 XY 0.0000 YY -5.5766 XZ 0.0000 YZ -0.0036 ZZ -6.8368 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0015 XYY 0.0000 YYY 0.0046 XXZ 4.2660 XYZ 0.0000 YYZ 4.2660 XZZ 0.0000 YZZ 0.0019 ZZZ 13.6990 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8002 XXXY 0.0000 XXYY -4.6001 XYYY 0.0000 YYYY -13.8002 XXXZ 0.0000 XXYZ -0.0013 XYYZ 0.0000 YYYZ -0.0040 XXZZ -7.6200 XYZZ 0.0000 YYZZ -7.6200 XZZZ 0.0000 YZZZ -0.0045 ZZZZ -32.0893 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.206113 2 Li 0.000000 0.000000 0.404038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9859523171 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.610151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.66E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0324375789 9.74E-05 2 -8.0326917392 1.33E-05 3 -8.0326917664 2.76E-06 4 -8.0326917683 9.08E-07 5 -8.0326917686 1.67E-07 6 -8.0326917686 3.67E-08 7 -8.0326917686 5.71E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.48 s wall 1.64 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000168081 au abab correlation energy = -0.0106860631 au bbbb correlation energy = -0.0000168081 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107196794 au MP2 total energy = -8.0434114480 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.565 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.104988 2 Li 0.104988 ---------------------------------------- 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 5.9067 Tot 5.9067 Quadrupole Moments (Debye-Ang) XX -5.5801 XY 0.0000 YY -5.5801 XZ 0.0000 YZ 0.0000 ZZ -6.8171 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2604 XYZ 0.0000 YYZ 4.2604 XZZ 0.0000 YZZ 0.0000 ZZZ 13.6867 Hexadecapole Moments (Debye-Ang^3) XXXX -13.8203 XXXY 0.0000 XXYY -4.6068 XYYY 0.0000 YYYY -13.8203 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.6202 XYZZ 0.0000 YYZZ -7.6202 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.0728 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.206113 2 Li 0.000000 0.000000 0.400038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9884077590 hartrees There are 2 alpha and 2 beta electrons Distance Matrix (Angstroms) H ( 1) Li( 2) 1.606151 Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions A cutoff of 1.0D-11 yielded 45 shell pairs There are 209 function pairs ( 234 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 2.63E-02 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file Reading MOs from coefficient file Reading MOs from coefficient file Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -8.0330271543 1.30E-04 2 -8.0326885817 1.72E-05 3 -8.0326886256 3.33E-06 4 -8.0326886281 1.06E-06 5 -8.0326886285 1.96E-07 6 -8.0326886285 5.22E-08 7 -8.0326886285 5.25E-09 Convergence criterion met --------------------------------------- SCF time: CPU 1.48 s wall 1.63 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000169558 au abab correlation energy = -0.0106888703 au bbbb correlation energy = -0.0000169558 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0107227819 au MP2 total energy = -8.0434114104 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.305 -0.296 -- Virtual -- 0.004 0.044 0.044 0.101 0.152 0.170 0.170 0.276 0.354 0.354 0.357 0.357 0.566 0.873 1.720 1.720 1.888 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.103464 2 Li 0.103464 ---------------------------------------- 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 5.8987 Tot 5.8987 Quadrupole Moments (Debye-Ang) XX -5.5755 XY 0.0000 YY -5.5755 XZ 0.0000 YZ 0.0000 ZZ -6.8433 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2678 XYZ 0.0000 YYZ 4.2678 XZZ 0.0000 YZZ 0.0000 ZZZ 13.7032 Hexadecapole Moments (Debye-Ang^3) XXXX -13.7934 XXXY 0.0000 XXYY -4.5978 XYYY 0.0000 YYYY -13.7934 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.6200 XYZZ 0.0000 YYZZ -7.6200 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.0948 ----------------------------------------------------------------- Writing REM_CC_EA 2 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.206113 2 Li 0.000000 0.000000 0.402038 ---------------------------------------------------- Nuclear Repulsion Energy = 0.9871785112 hartrees There are 2 alpha and 2 beta electrons FINAL TENSOR RESULT: Order 2, Length 6 Order 1, Length 6 -0.0000241 -0.0000007 0.0000002 0.0000329 -0.0000000 0.0000001 Order 1, Length 6 -0.0000007 -0.0000141 -0.0000003 0.0000002 0.0000335 0.0000002 Order 1, Length 6 0.0000002 -0.0000003 0.0647623 0.0000132 0.0000010 -0.0647654 Order 1, Length 6 0.0000329 0.0000002 0.0000132 -0.0000240 0.0000019 -0.0000001 Order 1, Length 6 -0.0000000 0.0000335 0.0000010 0.0000019 -0.0000167 0.0000003 Order 1, Length 6 0.0000001 0.0000002 -0.0647654 -0.0000001 0.0000003 0.0647742 # Finishing finite difference calculation for IDERIV # ###################################################### ###################################################### Requested basis set is cc-pVDZ There are 9 shells and 19 basis functions ********************************************************************** ** ** ** VIBRATIONAL ANALYSIS ** ** -------------------- ** ** ** ** VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES ** ** FORCE CONSTANTS (mDYN/ANGSTROM) AND REDUCED MASSES (AMU) ** ** ** ********************************************************************** Mode: 1 Frequency: 1393.55 Force Cnst: 1.2921 Red. Mass: 1.1293 IR Active: YES Raman Active: YES X Y Z H 0.000 0.000 0.990 Li 0.000 0.000 -0.142 TransDip 0.000 0.000 0.000 STANDARD THERMODYNAMIC QUANTITIES AT 298.18 K AND 1.00 ATM This Molecule has 0 Imaginary Frequencies Zero point vibrational energy: 1.992 kcal/mol Atom 1 Element H Has Mass 1.00783 Atom 2 Element Li Has Mass 7.01600 Molecular Mass: 8.023830 amu Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 8.13854 8.13854 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 Rotational Symmetry Number is 1 The Molecule is a Symmetric Top Translational Enthalpy: 0.889 kcal/mol Rotational Enthalpy: 0.593 kcal/mol Vibrational Enthalpy: 1.997 kcal/mol gas constant (RT): 0.593 kcal/mol Translational Entropy: 32.199 cal/mol.K Rotational Entropy: 8.610 cal/mol.K Vibrational Entropy: 0.018 cal/mol.K Total Enthalpy: 4.071 kcal/mol Total Entropy: 40.827 cal/mol.K Total job time: 110.40s(wall), 99.49s(cpu) Wed Jan 13 10:06:20 2010 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* 0 sent ACK to 0 now end server 0 ... ************************************************************* Job 3 of 4 ************************************************************* mFile = /scratch/qctk/qctk_2010.01.12/bin/mpi/machines Process 0 of 1 is on amdman1.q-chem.com - thread support 1 initial socket setup ...start initial socket setup ...done now start server 0 ... Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Q-Chem, Version 3.1, Q-Chem, Inc., Pittsburgh, PA (2007). Additional authors for Version 3.1: Z. Gan, Y. Zhao, N. E. Schultz, D. Truhlar, E. Epifanovsky and M. Oana. Additional authors for Version 3.2: R. Baer, B. R. Brooks, D. Casanova, J.-D. Chai, C.-L. Cheng, C. Cramer, D. Crittenden, A. Ghysels, G. Hawkins, E. G. Hohenstein, C. Kelley, W. Kurlancheek, D. Liotard, E. Livshits, P. Manohar, A. Marenich, D. Neuhauser, R. Olson, M. A. Rohrdanz, K. S. Thanthiriwatte, A. J. W. Thom, V. Vanovschi, C. F. Williams, Q. Wu and Z.-Q. You. Intel X86 Linux Version Q-chem begins on Wed Jan 13 10:06:23 2010 Parallel job on 1 processors theFileMan(): MAXOPENFILES=974 MAX_SUB_FILE_NUM=16 Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB -------------------------------------------------------------- User input: -------------------------------------------------------------- $molecule READ $end $rem jobtype sp exchange omegaB97X-2(TQZ) correlation mp2 basis cc-pvtz $end -------------------------------------------------------------- Writing REM_CC_EA 0 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.206113 2 Li 0.000000 0.000000 0.402038 ---------------------------------------------------- Molecular Point Group C*v NOp =*** Largest Abelian Subgroup C2v NOp = 1 Nuclear Repulsion Energy = 0.9871785112 hartrees There are 2 alpha and 2 beta electrons Requested basis set is cc-pVTZ There are 16 shells and 44 basis functions Total QAlloc Memory Limit 2000 MB Mega-Array Size 61 MB MEM_STATIC part 62 MB Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608151 A cutoff of 1.0D-08 yielded 136 shell pairs There are 1056 function pairs ( 1380 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 6.89E-03 Multipole matrices computed through 2nd order Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000002 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-05 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -7.8345227797 7.58E-03 2 -8.0267987024 4.16E-03 3 -8.0347707744 1.16E-03 4 -8.0357606968 1.92E-04 5 -8.0358493172 6.09E-05 6 -8.0358604077 6.47E-06 Convergence criterion met --------------------------------------- SCF time: CPU 4.24 s wall 4.44 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0000839413 au abab correlation energy = -0.0183775005 au bbbb correlation energy = -0.0000839413 au non-Brillouin singles = 0.0000000000 au Total MP2 correlation energy = -0.0185453831 au MP2 total energy = -8.0544057907 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.300 -0.297 -- Virtual -- 0.002 0.038 0.038 0.077 0.125 0.125 0.131 0.192 0.224 0.224 0.228 0.228 0.311 0.448 0.448 0.452 0.555 0.712 0.712 0.713 0.713 0.732 0.732 0.742 0.742 0.761 0.761 0.801 1.025 1.284 1.284 1.399 2.543 3.005 3.609 3.609 3.675 3.675 3.735 4.271 4.271 4.500 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.226051 2 Li 0.226051 ---------------------------------------- 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 5.9295 Tot 5.9295 Quadrupole Moments (Debye-Ang) XX -5.3551 XY 0.0000 YY -5.3551 XZ 0.0000 YZ 0.0000 ZZ -7.1708 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2658 XYZ 0.0000 YYZ 4.2658 XZZ 0.0000 YZZ 0.0000 ZZZ 14.6813 Hexadecapole Moments (Debye-Ang^3) XXXX -12.2845 XXXY 0.0000 XXYY -4.0948 XYYY 0.0000 YYYY -12.2845 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.8219 XYZZ 0.0000 YYZZ -7.8219 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -35.5396 ----------------------------------------------------------------- Total job time: 5.08s(wall), 4.87s(cpu) Wed Jan 13 10:06:28 2010 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* 0 sent ACK to 0 now end server 0 ... ************************************************************* Job 4 of 4 ************************************************************* mFile = /scratch/qctk/qctk_2010.01.12/bin/mpi/machines Process 0 of 1 is on amdman1.q-chem.com - thread support 1 initial socket setup ...start initial socket setup ...done now start server 0 ... Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Q-Chem, Version 3.1, Q-Chem, Inc., Pittsburgh, PA (2007). Additional authors for Version 3.1: Z. Gan, Y. Zhao, N. E. Schultz, D. Truhlar, E. Epifanovsky and M. Oana. Additional authors for Version 3.2: R. Baer, B. R. Brooks, D. Casanova, J.-D. Chai, C.-L. Cheng, C. Cramer, D. Crittenden, A. Ghysels, G. Hawkins, E. G. Hohenstein, C. Kelley, W. Kurlancheek, D. Liotard, E. Livshits, P. Manohar, A. Marenich, D. Neuhauser, R. Olson, M. A. Rohrdanz, K. S. Thanthiriwatte, A. J. W. Thom, V. Vanovschi, C. F. Williams, Q. Wu and Z.-Q. You. Intel X86 Linux Version Q-chem begins on Wed Jan 13 10:06:31 2010 Parallel job on 1 processors theFileMan(): MAXOPENFILES=974 MAX_SUB_FILE_NUM=16 Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB -------------------------------------------------------------- User input: -------------------------------------------------------------- $molecule READ $end $rem jobtype sp exchange omegaB97X-2(TQZ) correlation rimp2 basis cc-pvtz aux_basis rimp2-cc-pvtz $end -------------------------------------------------------------- Writing REM_CC_EA 0 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 H 0.000000 0.000000 -1.206113 2 Li 0.000000 0.000000 0.402038 ---------------------------------------------------- Molecular Point Group C*v NOp =*** Largest Abelian Subgroup C2v NOp = 1 Nuclear Repulsion Energy = 0.9871785112 hartrees There are 2 alpha and 2 beta electrons Requested basis set is cc-pVTZ There are 16 shells and 44 basis functions Total QAlloc Memory Limit 2000 MB Mega-Array Size 61 MB MEM_STATIC part 62 MB Distance Matrix (Angstroms) H ( 1) Li( 2) 1.608151 Requested basis set is rimp2-cc-pVTZ There are 33 shells and 111 basis functions A cutoff of 1.0D-08 yielded 136 shell pairs There are 1056 function pairs ( 1380 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 6.89E-03 Multipole matrices computed through 2nd order Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000002 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational Long-range K will be added via erf Coulomb attenuation parameter = 0.3 bohr**(-1) A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.6362 Hartree-Fock + 1.0000 wB97X-2(TQZ) + LR-HF Correlation: 1.0000 wB97X-2(TQZ) Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-05 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -7.8345227797 7.58E-03 2 -8.0267987024 4.16E-03 3 -8.0347707744 1.16E-03 4 -8.0357606968 1.92E-04 5 -8.0358493172 6.09E-05 6 -8.0358604077 6.47E-06 Convergence criterion met --------------------------------------- SCF time: CPU 4.36 s wall 4.64 s RIMP2 job begins now... Form (P|Q)**(-1/2)... Entering AOints Job = 8 Form (ia|P)... Form BiaQ = (ia|P)*(P|Q)**(-1/2)... Form (ia|jb)... Components of the RIMP2 correlation energy: aaaa correlation energy = -0.0000839690 au abab correlation energy = -0.0183707345 au bbbb correlation energy = -0.0000839690 au non-Brillouin singles = 0.0000000000 au Total RIMP2 correlation energy = -0.0185386725 au RIMP2 total energy = -8.0543990801 au Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -2.300 -0.297 -- Virtual -- 0.002 0.038 0.038 0.077 0.125 0.125 0.131 0.192 0.224 0.224 0.228 0.228 0.311 0.448 0.448 0.452 0.555 0.712 0.712 0.713 0.713 0.732 0.732 0.742 0.742 0.761 0.761 0.801 1.025 1.284 1.284 1.399 2.543 3.005 3.609 3.609 3.675 3.675 3.735 4.271 4.271 4.500 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H -0.226051 2 Li 0.226051 ---------------------------------------- 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 5.9295 Tot 5.9295 Quadrupole Moments (Debye-Ang) XX -5.3551 XY 0.0000 YY -5.3551 XZ 0.0000 YZ 0.0000 ZZ -7.1708 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 4.2658 XYZ 0.0000 YYZ 4.2658 XZZ 0.0000 YZZ 0.0000 ZZZ 14.6813 Hexadecapole Moments (Debye-Ang^3) XXXX -12.2845 XXXY 0.0000 XXYY -4.0948 XYYY 0.0000 YYYY -12.2845 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -7.8219 XYZZ 0.0000 YYZZ -7.8219 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -35.5396 ----------------------------------------------------------------- Total job time: 4.93s(wall), 4.60s(cpu) Wed Jan 13 10:06:36 2010 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* 0 sent ACK to 0 now end server 0 ...