************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Sat Jan 18 07:26:53 2020 Host name : cribbar001 * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 1.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 3 : 0.00000000 0.00000000 -0.17584557 Isotope 1 1 : 0.00000000 0.00000000 1.22415443 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 4.0000 120 105 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.1758455750 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2241544250 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.483673 0.000000 1.000000 0.000000 IC 0.483673 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1044877.94 MHz ( 34.853377 cm-1) @ Nuclear repulsion energy : 2.142857142857 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 46 24 24 11 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 H s 71 32 H s 72 33 H s 73 34 H s 74 35 H pz 77 36 H pz 80 37 H pz 83 38 H dxx 84 39 H dyy 87 40 H dzz 89 41 H dxx 90 42 H dyy 93 43 H dzz 95 44 H fxxz 98 45 H fyyz 103 46 H fzzz 105 Symmetry B1 ( 2) 47 Li px 6 48 Li px 9 49 Li px 12 50 Li px 15 51 Li dxz 20 52 Li dxz 26 53 Li dxz 32 54 Li fxxx 36 55 Li fxyy 39 56 Li fxzz 41 57 Li fxxx 46 58 Li fxyy 49 59 Li fxzz 51 60 Li g500 58 61 Li g500 63 62 Li g500 65 63 H px 75 64 H px 78 65 H px 81 66 H dxz 86 67 H dxz 92 68 H fxxx 96 69 H fxyy 99 70 H fxzz 101 Symmetry B2 ( 3) 71 Li py 7 72 Li py 10 73 Li py 13 74 Li py 16 75 Li dyz 22 76 Li dyz 28 77 Li dyz 34 78 Li fxxy 37 79 Li fyyy 42 80 Li fyzz 44 81 Li fxxy 47 82 Li fyyy 52 83 Li fyzz 54 84 Li g500 60 85 Li g500 67 86 Li g500 69 87 H py 76 88 H py 79 89 H py 82 90 H dyz 88 91 H dyz 94 92 H fxxy 97 93 H fyyy 102 94 H fyzz 104 Symmetry A2 ( 4) 95 Li dxy 19 96 Li dxy 25 97 Li dxy 31 98 Li fxyz 40 99 Li fxyz 50 100 Li g500 57 101 Li g500 62 102 Li g500 64 103 H dxy 85 104 H dxy 91 105 H fxyz 100 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.69661770 1.77062547 5.90617082 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% ) HERMIT - Megabytes written: 40.878 Time used in TWOINT is 1.53 seconds Total CPU time used in HERMIT: 1.74 seconds Total wall time used in HERMIT: 0.58 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.570353 -0.508791 -0.154799 -0.070057 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sat Jan 18 07:26:54 2020 Host name : cribbar001 Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 105 | 46 24 24 11 @ Number of basis functions 105 | 46 24 24 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.71 seconds WALL time used in FORMSUP is 0.22 seconds @ 1 -7.61514715273 1.35D+00 -7.62D+00 2 0 0 0 Virial theorem: -V/T = 1.844542 @ MULPOP Li 0.56; H -0.56; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.67023092664 2.30D-01 -5.51D-02 2 0 0 0 Virial theorem: -V/T = 1.886427 @ MULPOP Li 0.16; H -0.16; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.67733623797 7.12D-02 -7.11D-03 2 0 0 0 Virial theorem: -V/T = 1.890951 @ MULPOP Li 0.18; H -0.18; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.67920414147 2.85D-02 -1.87D-03 2 0 0 0 Virial theorem: -V/T = 1.892421 @ MULPOP Li 0.23; H -0.23; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.67973083789 6.43D-03 -5.27D-04 2 0 0 0 Virial theorem: -V/T = 1.893008 @ MULPOP Li 0.25; H -0.25; ----------------------------------------------------------------------------- @ 6 -7.67976576768 9.72D-04 -3.49D-05 2 0 0 0 Virial theorem: -V/T = 1.893067 @ MULPOP Li 0.25; H -0.25; ----------------------------------------------------------------------------- @ 7 -7.67976648292 1.24D-04 -7.15D-07 2 0 0 0 Virial theorem: -V/T = 1.893092 @ MULPOP Li 0.25; H -0.25; ----------------------------------------------------------------------------- @ 8 -7.67976648792 1.75D-05 -5.00D-09 2 0 0 0 Virial theorem: -V/T = 1.893091 @ MULPOP Li 0.25; H -0.25; ----------------------------------------------------------------------------- @ 9 -7.67976648802 2.14D-06 -9.33D-11 2 0 0 0 Virial theorem: -V/T = 1.893091 @ MULPOP Li 0.25; H -0.25; ----------------------------------------------------------------------------- @ 10 -7.67976648802 5.35D-07 -1.60D-12 2 0 0 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -7.679766488018 5.35D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.51436076 -0.30581009 0.00061896 0.04896114 0.05766979 0.14713637 0.17205055 0.18148982 0.18500371 0.35721590 0.39289910 0.44677582 0.46217687 0.46616547 0.50908019 0.69109367 0.80766825 0.93398469 1.00133886 1.02545625 1.16529325 1.23376072 2 B1 0.03133289 0.10276976 0.17817359 0.27316877 0.45422938 0.49622598 0.50596104 0.61620085 0.97790566 1.18485830 1.25063092 1.25434609 1.27938162 1.35760255 1.78839161 2.01085927 2.85764115 3.63373177 4.43703656 5.52076170 3 B2 0.03133289 0.10276976 0.17817359 0.27316877 0.45422938 0.49622598 0.50596104 0.61620085 0.97790566 1.18485830 1.25063092 1.25434609 1.27938162 1.35760255 1.78839161 2.01085927 2.85764115 3.63373177 4.43703656 5.52076170 4 A2 0.17205055 0.46217687 0.50908019 1.00133886 1.23376072 1.25448324 1.32679083 1.97292134 3.14377495 6.34273007 8.89672253 E(LUMO) : 0.00061896 au (symmetry 1) - E(HOMO) : -0.30581009 au (symmetry 1) ------------------------------------------ gap : 0.30642905 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.369 0.390 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.679766488018 @ Nuclear repulsion: 2.142857142857 @ Electronic energy: -9.822623630876 @ Final gradient norm: 0.000000534791 Date and time (Linux) : Sat Jan 18 07:26:54 2020 Host name : cribbar001 INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 18Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9899 0.0193 0.0013 -0.0096 0.0376 0.0259 -0.0000 2 Li :s 0.0046 0.4314 0.0457 0.0327 -0.0244 -0.0482 -0.0000 3 Li :s 0.0462 -0.0222 12.9920 -13.0263 40.6426 -44.5512 -0.0000 4 Li :s 0.0664 0.3927 -20.7793 34.0087 -63.0533 81.0437 0.0000 5 Li :s -0.0021 0.0117 2.7068 -3.8987 5.7304 -5.0538 -0.0000 6 Li :pz 0.0175 0.1782 -0.0571 0.0313 0.0549 -0.0066 -0.0000 7 Li :pz 0.0035 0.0539 -0.1664 2.5660 0.6130 6.3695 0.0000 8 Li :pz -0.0004 0.0533 0.2305 1.5437 1.9600 0.8206 -0.0000 9 Li :pz 0.0000 0.0021 -0.5605 -1.3878 -1.0529 -0.5964 0.0000 10 Li :dxx -0.0049 -0.0050 -0.0078 -0.0411 -0.0225 -0.0648 0.4121 11 Li :dyy -0.0049 -0.0050 -0.0078 -0.0411 -0.0225 -0.0648 -0.4121 12 Li :dzz 0.0012 0.0057 -0.0747 0.0638 -0.2453 0.4712 0.0000 13 Li :dxx -0.0182 0.0011 0.2932 -0.4063 0.6019 -2.7630 -1.8452 14 Li :dyy -0.0182 0.0011 0.2932 -0.4063 0.6019 -2.7630 1.8452 15 Li :dzz -0.0151 0.0056 0.4037 -0.3600 1.3117 -2.2251 -0.0000 16 Li :dxx -0.0100 -0.0308 2.3174 -3.7825 7.0937 -9.4482 0.9115 17 Li :dyy -0.0100 -0.0308 2.3174 -3.7825 7.0937 -9.4482 -0.9115 18 Li :dzz -0.0110 -0.0286 2.5249 -3.3997 7.4862 -11.0420 -0.0000 19 Li :fxxz -0.0005 0.0087 0.0397 -0.0787 0.0843 -0.4810 0.0142 20 Li :fyyz -0.0005 0.0087 0.0397 -0.0787 0.0843 -0.4810 -0.0142 21 Li :fzzz 0.0002 0.0103 0.0250 -0.0747 0.0527 -0.3172 -0.0000 22 Li :fxxz -0.0007 0.0068 0.0721 -0.1439 0.1426 -1.0402 -0.0414 23 Li :fyyz -0.0007 0.0068 0.0721 -0.1439 0.1426 -1.0402 0.0414 24 Li :fzzz -0.0011 0.0060 0.1076 -0.0849 0.2510 -1.1285 -0.0000 25 Li :g500 0.0005 -0.0002 -0.0074 -0.0017 -0.0120 0.0573 0.1403 26 Li :g500 0.0010 -0.0004 -0.0148 -0.0033 -0.0239 0.1147 -0.0000 27 Li :g500 0.0005 -0.0010 -0.0215 0.0088 -0.0713 0.1097 0.1407 28 Li :g500 0.0005 -0.0002 -0.0074 -0.0017 -0.0120 0.0573 -0.1403 29 Li :g500 0.0005 -0.0010 -0.0215 0.0088 -0.0713 0.1097 -0.1407 30 Li :g500 0.0001 -0.0004 -0.0122 0.0126 -0.0525 0.0560 0.0000 31 H :s 0.2250 0.9108 -0.1427 0.1378 0.1674 -0.1535 0.0000 32 H :s -0.0532 -0.0264 0.0718 -0.0296 0.1327 -0.4439 -0.0000 33 H :s -0.1218 -0.1276 0.3667 -1.3936 0.4381 -6.5584 -0.0000 34 H :s -0.0514 -0.0497 -2.5823 -4.5668 -8.1863 11.9615 0.0000 35 H :pz -0.0183 -0.0022 0.0100 -0.0458 0.0034 -0.1417 -0.0000 36 H :pz 0.0386 -0.0079 -0.0367 0.1775 -0.0282 0.5881 0.0000 37 H :pz 0.0067 -0.0112 -0.1108 0.1889 -0.2516 1.0088 0.0000 41 H :dxx -0.0028 -0.0004 0.0112 0.0034 0.0251 -0.0491 -0.0012 42 H :dyy -0.0028 -0.0004 0.0112 0.0034 0.0251 -0.0491 0.0012 43 H :dzz -0.0063 0.0003 0.0124 -0.0104 0.0272 -0.0719 -0.0000 44 H :fxxz -0.0038 -0.0006 0.0030 -0.0163 0.0009 -0.0486 -0.0002 45 H :fyyz -0.0038 -0.0006 0.0030 -0.0163 0.0009 -0.0486 0.0002 46 H :fzzz -0.0042 -0.0007 0.0032 -0.0162 0.0011 -0.0502 -0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0892 -0.0018 0.0911 0.1430 -0.0867 2 Li :s 0.3013 -0.0147 0.3424 0.3744 0.0053 3 Li :s 52.2007 -46.6262 -92.8469 12.3881 -25.2368 4 Li :s -91.6632 37.6555 142.2298 30.3549 43.3887 5 Li :s 6.0381 -1.4735 -5.8800 -2.1845 -2.4200 6 Li :pz -0.0560 0.1041 0.0233 0.0964 -0.0403 7 Li :pz 0.2009 -4.1430 13.3833 2.2903 -8.2239 8 Li :pz 0.1493 -5.7474 -2.5012 4.5757 -0.1147 9 Li :pz -0.1164 1.4155 0.1449 -0.6886 0.1939 10 Li :dxx 0.0874 0.0583 -0.6754 0.0562 -0.2559 11 Li :dyy 0.0874 0.0583 -0.6754 0.0562 -0.2559 12 Li :dzz -0.1205 0.6857 2.3798 -2.4561 -0.5878 13 Li :dxx -0.4190 -1.0421 -4.9454 1.1216 4.5960 14 Li :dyy -0.4190 -1.0421 -4.9454 1.1216 4.5960 15 Li :dzz 1.0463 -3.0698 -10.2876 9.5136 1.5353 16 Li :dxx 10.8779 -4.7534 -18.8444 -2.9176 -5.4044 17 Li :dyy 10.8779 -4.7534 -18.8444 -2.9176 -5.4044 18 Li :dzz 9.8812 -6.9581 -21.4654 -1.4283 -3.4916 19 Li :fxxz -0.0236 -0.1587 -1.2371 0.2171 0.5688 20 Li :fyyz -0.0236 -0.1587 -1.2371 0.2171 0.5688 21 Li :fzzz 0.0246 -0.0203 -0.7161 -0.0661 0.2828 22 Li :fxxz -0.1875 -0.4490 -3.1322 1.4563 1.4818 23 Li :fyyz -0.1875 -0.4490 -3.1322 1.4563 1.4818 24 Li :fzzz -0.1564 -0.8048 -3.4999 1.5738 1.6038 25 Li :g500 0.0434 0.0318 -0.0298 0.0273 -0.1851 26 Li :g500 0.0868 0.0635 -0.0597 0.0547 -0.3703 27 Li :g500 -0.0145 0.1894 0.4581 -0.6339 -0.2044 28 Li :g500 0.0434 0.0318 -0.0298 0.0273 -0.1851 29 Li :g500 -0.0145 0.1894 0.4581 -0.6339 -0.2044 30 Li :g500 -0.0466 0.1498 0.5067 -0.6955 -0.0459 31 H :s 0.0010 0.2399 0.2081 0.2872 -0.3421 32 H :s 0.0286 -0.3052 -0.8587 -0.3276 0.4327 33 H :s -1.0282 -1.1981 -19.6908 8.4865 9.3820 34 H :s 2.5025 33.5372 54.0397 -48.6470 -17.4251 35 H :pz 0.0024 0.0404 -0.2451 -0.0946 0.1444 36 H :pz -0.0053 -0.1445 1.0716 0.3005 -0.5899 37 H :pz -0.1706 0.3271 2.6332 -0.0519 -0.7853 41 H :dxx 0.0107 -0.0581 -0.0782 -0.0799 0.0379 42 H :dyy 0.0107 -0.0581 -0.0782 -0.0799 0.0379 43 H :dzz 0.0266 -0.0350 -0.1263 -0.1168 0.0277 44 H :fxxz 0.0008 0.0173 -0.0813 -0.0375 0.0480 45 H :fyyz 0.0008 0.0173 -0.0813 -0.0375 0.0480 46 H :fzzz -0.0001 0.0155 -0.0855 -0.0336 0.0525 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0194 -0.0730 -0.0222 0.1086 -0.0188 -0.0000 0.0255 2 Li :px -0.6327 -1.3957 -1.3263 -3.0219 1.3365 -0.0000 -2.0105 3 Li :px -0.6313 -2.3283 -0.4517 -3.2070 0.2321 0.0000 -0.0120 4 Li :px 1.2921 1.3462 0.1439 1.0381 -0.0458 0.0000 -0.0134 5 Li :dxz -0.2820 -0.3215 -1.1542 -1.0857 1.9496 -0.0000 -1.4815 6 Li :dxz 0.5406 -0.0470 4.0101 0.6901 -7.9771 0.0000 4.6761 7 Li :dxz -0.1923 0.2685 -1.8174 -0.0335 1.5967 -0.0000 -0.9285 8 Li :fxxx 0.0406 0.0750 0.0813 0.2104 -0.0019 0.0831 0.2415 9 Li :fxyy 0.0406 0.0750 0.0813 0.2104 -0.0019 -0.2492 0.2415 10 Li :fxzz -0.0493 -0.1069 -0.0949 -0.3034 -0.0548 0.0000 -0.3292 11 Li :fxxx 0.1017 0.2276 0.1172 0.6259 -0.2781 -0.2637 -0.0320 12 Li :fxyy 0.1017 0.2276 0.1172 0.6259 -0.2781 0.7911 -0.0320 13 Li :fxzz 0.1056 0.2247 0.2057 0.6610 0.3814 0.0000 0.8757 14 Li :g500 -0.0500 -0.0117 -0.3177 -0.1011 0.6576 0.0072 -0.3179 15 Li :g500 -0.0500 -0.0117 -0.3177 -0.1011 0.6576 -0.0217 -0.3179 16 Li :g500 -0.0703 -0.0536 -0.3529 -0.2162 0.6778 -0.0000 -0.4066 17 H :px 0.0122 0.0166 0.0039 0.0433 -0.3282 0.0000 -0.3540 18 H :px -0.0404 -0.0712 -0.0233 -0.1338 1.2274 -0.0000 1.3736 19 H :px 0.4463 0.8952 0.6924 2.4757 -1.2602 0.0000 0.5757 21 H :dxz -0.0186 -0.0403 -0.0201 -0.1097 0.0070 -0.0000 -0.0509 22 H :fxxx 0.0043 0.0069 0.0014 0.0151 -0.1188 -0.0016 -0.1319 23 H :fxyy 0.0043 0.0069 0.0014 0.0151 -0.1188 0.0048 -0.1319 24 H :fxzz 0.0047 0.0074 0.0024 0.0170 -0.1233 0.0000 -0.1304 Orbital 8 9 10 1 Li :px 0.3124 -0.0599 -0.2544 2 Li :px 10.6895 6.1959 19.0512 3 Li :px 2.9924 0.3719 1.6844 4 Li :px -0.7408 -0.0630 -0.3556 5 Li :dxz 2.6440 4.5652 4.6497 6 Li :dxz -2.3783 -12.9441 -2.3005 7 Li :dxz 0.1679 1.5209 0.0482 8 Li :fxxx -0.5072 -0.3307 -1.1487 9 Li :fxyy -0.5072 -0.3307 -1.1487 10 Li :fxzz 0.7112 0.2458 1.4592 11 Li :fxxx -1.4177 -0.5593 -1.7503 12 Li :fxyy -1.4177 -0.5593 -1.7503 13 Li :fxzz -1.5013 -0.4997 -2.0094 14 Li :g500 0.2777 1.2523 0.1432 15 Li :g500 0.2777 1.2523 0.1432 16 Li :g500 0.5588 1.4430 1.0594 17 H :px -0.0758 -0.2290 0.3759 18 H :px 0.3036 0.9204 -1.4882 19 H :px -5.7481 -3.6528 -10.2318 20 H :dxz -0.0231 -0.0014 -0.0164 21 H :dxz 0.2320 0.0520 0.3311 22 H :fxxx -0.0305 -0.0842 0.1382 23 H :fxyy -0.0305 -0.0842 0.1382 24 H :fxzz -0.0342 -0.0867 0.1250 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0194 -0.0730 -0.0222 0.1086 -0.0188 -0.0000 0.0255 2 Li :py -0.6327 -1.3957 -1.3263 -3.0219 1.3365 -0.0000 -2.0105 3 Li :py -0.6313 -2.3283 -0.4517 -3.2070 0.2321 0.0000 -0.0120 4 Li :py 1.2921 1.3462 0.1439 1.0381 -0.0458 0.0000 -0.0134 5 Li :dyz -0.2820 -0.3215 -1.1542 -1.0857 1.9496 0.0000 -1.4815 6 Li :dyz 0.5406 -0.0470 4.0101 0.6901 -7.9771 0.0000 4.6761 7 Li :dyz -0.1923 0.2685 -1.8174 -0.0335 1.5967 -0.0000 -0.9285 8 Li :fxxy 0.0406 0.0750 0.0813 0.2104 -0.0019 -0.2492 0.2415 9 Li :fyyy 0.0406 0.0750 0.0813 0.2104 -0.0019 0.0831 0.2415 10 Li :fyzz -0.0493 -0.1069 -0.0949 -0.3034 -0.0548 0.0000 -0.3292 11 Li :fxxy 0.1017 0.2276 0.1172 0.6259 -0.2781 0.7911 -0.0320 12 Li :fyyy 0.1017 0.2276 0.1172 0.6259 -0.2781 -0.2637 -0.0320 13 Li :fyzz 0.1056 0.2247 0.2057 0.6610 0.3814 0.0000 0.8757 14 Li :g500 -0.0500 -0.0117 -0.3177 -0.1011 0.6576 -0.0217 -0.3179 15 Li :g500 -0.0500 -0.0117 -0.3177 -0.1011 0.6576 0.0072 -0.3179 16 Li :g500 -0.0703 -0.0536 -0.3529 -0.2162 0.6778 -0.0000 -0.4066 17 H :py 0.0122 0.0166 0.0039 0.0433 -0.3282 0.0000 -0.3540 18 H :py -0.0404 -0.0712 -0.0233 -0.1338 1.2274 -0.0000 1.3736 19 H :py 0.4463 0.8952 0.6924 2.4757 -1.2602 -0.0000 0.5757 21 H :dyz -0.0186 -0.0403 -0.0201 -0.1097 0.0070 -0.0000 -0.0509 22 H :fxxy 0.0043 0.0069 0.0014 0.0151 -0.1188 0.0048 -0.1319 23 H :fyyy 0.0043 0.0069 0.0014 0.0151 -0.1188 -0.0016 -0.1319 24 H :fyzz 0.0047 0.0074 0.0024 0.0170 -0.1233 0.0000 -0.1304 Orbital 8 9 10 1 Li :py 0.3124 -0.0599 -0.2544 2 Li :py 10.6895 6.1959 19.0512 3 Li :py 2.9924 0.3719 1.6844 4 Li :py -0.7408 -0.0630 -0.3556 5 Li :dyz 2.6440 4.5652 4.6497 6 Li :dyz -2.3783 -12.9441 -2.3005 7 Li :dyz 0.1679 1.5209 0.0482 8 Li :fxxy -0.5072 -0.3307 -1.1487 9 Li :fyyy -0.5072 -0.3307 -1.1487 10 Li :fyzz 0.7112 0.2458 1.4592 11 Li :fxxy -1.4177 -0.5593 -1.7503 12 Li :fyyy -1.4177 -0.5593 -1.7503 13 Li :fyzz -1.5013 -0.4997 -2.0094 14 Li :g500 0.2777 1.2523 0.1432 15 Li :g500 0.2777 1.2523 0.1432 16 Li :g500 0.5588 1.4430 1.0594 17 H :py -0.0758 -0.2290 0.3759 18 H :py 0.3036 0.9204 -1.4882 19 H :py -5.7481 -3.6528 -10.2318 20 H :dyz -0.0231 -0.0014 -0.0164 21 H :dyz 0.2320 0.0520 0.3311 22 H :fxxy -0.0305 -0.0842 0.1382 23 H :fyyy -0.0305 -0.0842 0.1382 24 H :fyzz -0.0342 -0.0867 0.1250 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8243 -1.5925 -0.9917 3.0601 0.1394 0.0000 0.3887 2 Li :dxy 3.6904 7.5504 4.3436 -11.5075 0.2370 -0.0000 -0.6158 3 Li :dxy -1.8231 -1.5905 -0.8648 1.4385 -0.0178 -0.0000 0.0754 4 Li :fxyz -0.0284 0.2478 -0.4513 -0.1885 0.1614 -0.0000 1.7545 5 Li :fxyz 0.0829 -0.7115 1.1373 0.0987 -0.0028 0.0000 -1.0749 6 Li :g500 -0.2806 -0.5774 -0.3117 1.0788 -0.1461 0.2887 0.0454 7 Li :g500 -0.2806 -0.5774 -0.3117 1.0788 -0.1461 -0.2887 0.0454 8 Li :g500 -0.2813 -0.5433 -0.3756 1.0633 0.6664 0.0000 0.0853 9 H :dxy -0.0007 0.0085 -0.0130 -0.0027 0.0358 -0.0000 0.0370 10 H :dxy 0.0024 -0.0598 0.1014 0.0437 -0.2579 -0.0000 -0.2570 11 H :fxyz 0.0003 0.0030 -0.0056 -0.0078 -0.0069 0.0000 0.0101 Orbital 8 9 10 1 Li :dxy -0.7877 -0.9644 0.0450 2 Li :dxy 10.0091 -1.0455 2.0777 3 Li :dxy -0.9652 0.0793 -0.1942 4 Li :fxyz 0.0202 -1.1732 0.0985 5 Li :fxyz -0.0058 0.4841 -0.0757 6 Li :g500 -1.1071 0.1861 -0.2309 7 Li :g500 -1.1071 0.1861 -0.2309 8 Li :g500 -1.1068 -0.1309 -0.2911 9 H :dxy 0.0079 -0.1637 -0.1053 10 H :dxy -0.0767 1.8762 -0.1094 11 H :fxyz 0.0159 -0.0224 1.0492 Total CPU time used in SIRIUS : 1.39 seconds Total wall time used in SIRIUS : 0.41 seconds Date and time (Linux) : Sat Jan 18 07:26:54 2020 Host name : cribbar001 NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.5144 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster MP2 energy : -7.7107954017053810 Iter. 1: Coupled cluster CC2 energy : -7.7107933226276977 Iter. 2: Coupled cluster CC2 energy : -7.7108563465349675 Iter. 3: Coupled cluster CC2 energy : -7.7108587117177763 Iter. 4: Coupled cluster CC2 energy : -7.7108575854250168 Iter. 5: Coupled cluster CC2 energy : -7.7108581606236175 Iter. 6: Coupled cluster CC2 energy : -7.7108581837803607 Iter. 7: Coupled cluster CC2 energy : -7.7108581674739547 Iter. 8: Coupled cluster CC2 energy : -7.7108581687968201 CC2 energy converged to within 0.10D-07 is -7.710858168797 Final 2-norm of the CC vector function: 2.91142475D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.6797664880 Total MP2 energy: -7.7107954017 Total CC2 energy: -7.7108581688 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1257242410 3.4211306270 2 0.2261800379 6.1546719132 3 0.2375203526 6.4632575720 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.585133927773001 @@ 1 2 -7.484678130850809 @@ 1 3 -7.473337816205895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7025 % Double Excitation Contribution : 3.2975 % ||T1||/||T2|| : 5.4154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.795635 | | 1 1 | 3 1 | 3 | | -0.515831 | | 1 1 | 6 1 | 6 | | 0.212045 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.057797 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.042544 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.072184 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.060571 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.052450 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.045539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196675 Printed all double excitations greater than 0.036318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2689 % Double Excitation Contribution : 4.7311 % ||T1||/||T2|| : 4.4874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.278917 | | 1 1 | 2 1 | 2 | | 0.818464 | | 1 1 | 3 1 | 3 | | -0.342943 | | 1 1 | 6 1 | 6 | | 0.223544 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089871 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.062953 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.083136 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.078718 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.062487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.195212 Printed all double excitations greater than 0.043502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7658 % Double Excitation Contribution : 4.2342 % ||T1||/||T2|| : 4.7558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.493993 | | 1 1 | 2 1 | 2 | | 0.461260 | | 1 1 | 3 1 | 3 | | 0.642841 | | 1 1 | 7 1 | 7 | | 0.235201 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.054590 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.055711 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.045347 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.069143 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.041783 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.051483 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.057847 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.057758 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.042269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195720 Printed all double excitations greater than 0.041154 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1045868004 2.8459516089 2 0.2085181198 5.6740666727 3 0.2331953258 6.3455676050 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.606271368400958 @@ 1 2 -7.502340048992985 @@ 1 3 -7.477662843045112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5495 % Double Excitation Contribution (+/-): 0.0000 % / 0.4505 % ||T1||/||T2|| : 14.8648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.754086 | | 1 1 | 3 1 | 3 | | -0.525373 | | 1 1 | 7 1 | 7 | | -0.238072 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.016842 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.026212 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.019802 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.015554 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.021041 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.015097 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.013677 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.014942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.199549 Printed all double excitations greater than 0.013424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2092 % Double Excitation Contribution (+/-): 0.0000 % / 0.7908 % ||T1||/||T2|| : 11.2009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.819702 | | 1 1 | 4 1 | 4 | | -0.330282 | | 1 1 | 7 1 | 7 | | 0.306230 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038246 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.019432 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024515 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.027904 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.028165 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.029922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.199208 Printed all double excitations greater than 0.017785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8019 % Double Excitation Contribution (+/-): 0.0000 % / 1.1981 % ||T1||/||T2|| : 9.0811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.614803 | | 1 1 | 3 1 | 3 | | 0.698095 | | 1 1 | 6 1 | 6 | | -0.249929 | | 1 1 | 7 1 | 7 | | 0.200875 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023661 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.050336 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033375 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.036214 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.026370 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.026402 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.031788 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.023088 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.023778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021891 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1707318019 4.6458486588 2 0.2518450846 6.8530533598 3 0.3030920333 8.2475537685 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.540126366879477 @@ 2 2 -7.459013084148388 @@ 2 3 -7.407766135517489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6132 % Double Excitation Contribution : 4.3868 % ||T1||/||T2|| : 4.6686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.712545 | | 2 1 | 2 1 | 2 | | -0.614538 | | 2 1 | 4 1 | 4 | | 0.207030 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063397 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.047952 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.044426 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.066420 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.055670 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.048417 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.051126 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.050103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195564 Printed all double excitations greater than 0.041890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3030 % Double Excitation Contribution : 4.6970 % ||T1||/||T2|| : 4.5045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.656546 | | 2 1 | 2 1 | 2 | | 0.655852 | | 2 1 | 4 1 | 4 | | -0.293749 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065902 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.063036 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.071425 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.063695 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.054138 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.049514 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.043522 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.052802 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.050813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195247 Printed all double excitations greater than 0.043345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5715 % Double Excitation Contribution : 4.4285 % ||T1||/||T2|| : 4.6456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.954980 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.065873 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.066152 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.046117 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.083611 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.086700 | | 2 1 1 1 | 24 4 1 1 | 24 4 | 96 | 0.045668 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.069268 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.045500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195521 Printed all double excitations greater than 0.042088 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1427380625 3.8841002592 2 0.2431492741 6.6164283184 3 0.2948078647 8.0221300750 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.568120106329865 @@ 2 2 -7.467708894678645 @@ 2 3 -7.416050304077292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5196 % Double Excitation Contribution (+/-): 0.0000 % / 0.4804 % ||T1||/||T2|| : 14.3935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.588883 | | 2 1 | 2 1 | 2 | | 0.663276 | | 2 1 | 3 1 | 3 | | 0.266486 | | 2 1 | 4 1 | 4 | | -0.331995 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.017081 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015739 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020750 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.019508 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.017760 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.017382 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.015995 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.015301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199519 Printed all double excitations greater than 0.013862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8393 % Double Excitation Contribution (+/-): 0.0000 % / 1.1607 % ||T1||/||T2|| : 9.2280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.793604 | | 2 1 | 2 1 | 2 | | 0.473844 | | 2 1 | 4 1 | 4 | | -0.311222 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036477 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.031126 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.027302 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040626 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.038883 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0913 % Double Excitation Contribution (+/-): 0.0000 % / 0.9087 % ||T1||/||T2|| : 10.4427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.358449 | | 2 1 | 3 1 | 3 | | 0.907853 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.019878 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.033311 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.024892 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.024111 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.034451 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.030555 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.031207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019065 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1707318019 4.6458486588 2 0.2518450846 6.8530533598 3 0.3030920333 8.2475537685 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.540126366879482 @@ 3 2 -7.459013084148406 @@ 3 3 -7.407766135517472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6132 % Double Excitation Contribution : 4.3868 % ||T1||/||T2|| : 4.6686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.712545 | | 3 1 | 2 1 | 2 | | -0.614538 | | 3 1 | 4 1 | 4 | | 0.207030 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063397 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.047952 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.044426 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.066420 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.055670 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.048417 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.051126 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.050103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195564 Printed all double excitations greater than 0.041890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3030 % Double Excitation Contribution : 4.6970 % ||T1||/||T2|| : 4.5045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.656546 | | 3 1 | 2 1 | 2 | | 0.655852 | | 3 1 | 4 1 | 4 | | -0.293749 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065902 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.063036 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.071425 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.063695 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.054138 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.049514 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.043522 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.052802 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.050813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195247 Printed all double excitations greater than 0.043345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5715 % Double Excitation Contribution : 4.4285 % ||T1||/||T2|| : 4.6456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.954980 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.065873 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.066152 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.046117 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.083611 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.086700 | | 3 1 1 1 | 24 4 1 1 | 24 4 | 96 | 0.045668 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.069268 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.045500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195521 Printed all double excitations greater than 0.042088 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1427380625 3.8841002592 2 0.2431492741 6.6164283184 3 0.2948078647 8.0221300750 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.568120106329868 @@ 3 2 -7.467708894678652 @@ 3 3 -7.416050304077279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5196 % Double Excitation Contribution (+/-): 0.0000 % / 0.4804 % ||T1||/||T2|| : 14.3935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.588883 | | 3 1 | 2 1 | 2 | | 0.663276 | | 3 1 | 3 1 | 3 | | 0.266486 | | 3 1 | 4 1 | 4 | | -0.331995 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.017081 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015739 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020750 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.019508 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.017760 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.017382 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.015995 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.015301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199519 Printed all double excitations greater than 0.013862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8393 % Double Excitation Contribution (+/-): 0.0000 % / 1.1607 % ||T1||/||T2|| : 9.2280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.793604 | | 3 1 | 2 1 | 2 | | 0.473844 | | 3 1 | 4 1 | 4 | | -0.311222 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036477 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.031126 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.027302 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.040626 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.038883 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0913 % Double Excitation Contribution (+/-): 0.0000 % / 0.9087 % ||T1||/||T2|| : 10.4427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.358449 | | 3 1 | 3 1 | 3 | | 0.907853 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.019878 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.033311 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.024892 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.024111 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.034451 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.030555 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.031207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019065 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2979510688 8.1076610079 2 0.5539836949 15.0746631685 3 0.5781287107 15.7316824709 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.412907100032077 @@ 4 2 -7.156874473877120 @@ 4 3 -7.132729458053344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2850 % Double Excitation Contribution : 4.7150 % ||T1||/||T2|| : 4.4954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.964393 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.079580 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.063966 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.056013 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.090096 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.074766 | | 4 1 1 1 | 8 1 1 1 | 8 1 | 584 | 0.047448 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.066045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195228 Printed all double excitations greater than 0.043428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8920 % Double Excitation Contribution : 5.1080 % ||T1||/||T2|| : 4.3101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.827182 | | 4 1 | 3 1 | 3 | | 0.483856 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.051135 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.060797 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.046737 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.064793 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.056429 | | 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.049413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.194825 Printed all double excitations greater than 0.045202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4353 % Double Excitation Contribution : 4.5647 % ||T1||/||T2|| : 4.5725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.504314 | | 4 1 | 3 1 | 3 | | 0.832266 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.050337 | | 4 1 1 1 | 2 9 1 1 | 2 9 | 666 | 0.044405 | | 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | -0.062665 | | 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | 0.062134 | | 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | 0.053725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.195382 Printed all double excitations greater than 0.042730 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2989270658 8.1342192389 2 0.5537415666 15.0680745223 3 0.5773495540 15.7104805378 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.411931102972147 @@ 4 2 -7.157116602178637 @@ 4 3 -7.133508614779724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0633 % Double Excitation Contribution (+/-): 0.0000 % / 0.9367 % ||T1||/||T2|| : 10.2838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.982149 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.035106 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.029815 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.025267 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.039587 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.037365 | | 4 1 1 1 | 8 1 1 1 | 8 1 | (-) 584 | -0.021070 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.032941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1677 % Double Excitation Contribution (+/-): 0.0000 % / 0.8323 % ||T1||/||T2|| : 10.9158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.796188 | | 4 1 | 3 1 | 3 | | -0.568894 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.026133 | | 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | 0.021083 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.018730 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.029895 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.025348 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.022879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199166 Printed all double excitations greater than 0.018246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1783 % Double Excitation Contribution (+/-): 0.0000 % / 0.8217 % ||T1||/||T2|| : 10.9866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.581685 | | 4 1 | 3 1 | 3 | | 0.803854 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.020761 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.024067 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.020606 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.018599 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.024338 | | 4 1 1 1 | 2 9 1 1 | 2 9 | (-) 666 | -0.019691 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.026746 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.025476 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.024647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018129 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster RSTAR energy : -7.7108581687968201 Iter. 1: Coupled cluster CCSD energy : -7.7162846895492043 Iter. 2: Coupled cluster CCSD energy : -7.7196370603990800 Iter. 3: Coupled cluster CCSD energy : -7.7197486979935865 Iter. 4: Coupled cluster CCSD energy : -7.7198234162030879 Iter. 5: Coupled cluster CCSD energy : -7.7198441516332075 Iter. 6: Coupled cluster CCSD energy : -7.7198440128198254 Iter. 7: Coupled cluster CCSD energy : -7.7198457547991843 Iter. 8: Coupled cluster CCSD energy : -7.7198479188315829 Iter. 9: Coupled cluster CCSD energy : -7.7198476930254811 Iter. 10: Coupled cluster CCSD energy : -7.7198476115116605 Iter. 11: Coupled cluster CCSD energy : -7.7198475758272069 Iter. 12: Coupled cluster CCSD energy : -7.7198476005475838 Iter. 13: Coupled cluster CCSD energy : -7.7198476139221661 Iter. 14: Coupled cluster CCSD energy : -7.7198476123688256 CCSD energy converged to within 0.10D-07 is -7.719847612369 Final 2-norm of the CC vector function: 1.65664026D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.6797664880 Total RSTAR energy: -7.7108581688 Total CCSD energy: -7.7198476124 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1700 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1169489467 3.1823427215 2 0.2180858090 5.9344167389 3 0.2312682566 6.2931293856 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.602898665673294 @@ 1 2 -7.501761803388952 @@ 1 3 -7.488579355779043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7794 % Double Excitation Contribution : 9.2206 % ||T1||/||T2|| : 3.1377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.769559 | | 1 1 | 3 1 | 3 | | -0.501640 | | 1 1 | 6 1 | 6 | | 0.205889 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083961 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.121819 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.086109 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101781 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.076471 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.064923 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.062071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.190556 Printed all double excitations greater than 0.060731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9066 % Double Excitation Contribution : 10.0934 % ||T1||/||T2|| : 2.9845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.213249 | | 1 1 | 2 1 | 2 | | 0.828395 | | 1 1 | 3 1 | 3 | | -0.277892 | | 1 1 | 6 1 | 6 | | 0.215354 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.115862 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.070559 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.108962 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.125178 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.102807 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.071010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.189638 Printed all double excitations greater than 0.063540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2390 % Double Excitation Contribution : 8.7610 % ||T1||/||T2|| : 3.2271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.515250 | | 1 1 | 2 1 | 2 | | 0.366275 | | 1 1 | 3 1 | 3 | | 0.650754 | | 1 1 | 7 1 | 7 | | 0.227710 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062395 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.061541 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066262 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.087012 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.067208 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.059815 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.073507 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.100800 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.069882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191038 Printed all double excitations greater than 0.059198 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1028357954 2.7983043386 2 0.2033058391 5.5322333009 3 0.2273155097 6.1855696716 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.617011816989024 @@ 1 2 -7.516541773230304 @@ 1 3 -7.492532102657123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8148 % Double Excitation Contribution (+/-): 0.0000 % / 1.1852 % ||T1||/||T2|| : 9.1311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.761833 | | 1 1 | 3 1 | 3 | | -0.525638 | | 1 1 | 7 1 | 7 | | -0.219826 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024164 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036793 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034736 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.021909 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035370 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.024048 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022477 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.024257 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.023595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9800 % Double Excitation Contribution (+/-): 0.0000 % / 2.0200 % ||T1||/||T2|| : 6.9646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.832951 | | 1 1 | 4 1 | 4 | | -0.319574 | | 1 1 | 7 1 | 7 | | 0.300004 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053016 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.044487 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034479 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.045820 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045296 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.033309 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.028763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.197970 Printed all double excitations greater than 0.028425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5066 % Double Excitation Contribution (+/-): 0.0000 % / 2.4934 % ||T1||/||T2|| : 6.2535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.608732 | | 1 1 | 3 1 | 3 | | 0.693824 | | 1 1 | 6 1 | 6 | | -0.244199 | | 1 1 | 7 1 | 7 | | 0.220543 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.069454 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036387 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.056006 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.040825 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.039113 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.034159 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.035752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197491 Printed all double excitations greater than 0.031581 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1611654390 4.3855346810 2 0.2451443033 6.6707158237 3 0.2934001704 7.9838247637 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.558682173403642 @@ 2 2 -7.474703309080069 @@ 2 3 -7.426447441982030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6569 % Double Excitation Contribution : 10.3431 % ||T1||/||T2|| : 2.9442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.680495 | | 2 1 | 2 1 | 2 | | -0.601581 | | 2 1 | 4 1 | 4 | | 0.203719 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083868 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.070179 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079931 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091536 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076298 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.078672 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.065654 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071455 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.189375 Printed all double excitations greater than 0.064321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3287 % Double Excitation Contribution : 9.6713 % ||T1||/||T2|| : 3.0561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.652329 | | 2 1 | 2 1 | 2 | | 0.625453 | | 2 1 | 4 1 | 4 | | -0.284933 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075734 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.077529 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.092953 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082297 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.073548 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.066828 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068382 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.080414 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.065790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.190083 Printed all double excitations greater than 0.062197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8012 % Double Excitation Contribution : 10.1988 % ||T1||/||T2|| : 2.9673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.920802 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.104397 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.081951 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.088121 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.108784 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.135258 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.111958 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.064821 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.084045 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.066931 | | 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.064502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.189527 Printed all double excitations greater than 0.063871 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1385510119 3.7701648173 2 0.2374097271 6.4602473003 3 0.2863256770 7.7913180057 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.581296600477482 @@ 2 2 -7.482437885232563 @@ 2 3 -7.433521935380333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3504 % Double Excitation Contribution (+/-): 0.0000 % / 1.6496 % ||T1||/||T2|| : 7.7214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.597969 | | 2 1 | 2 1 | 2 | | 0.658216 | | 2 1 | 3 1 | 3 | | 0.260248 | | 2 1 | 4 1 | 4 | | -0.317973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030486 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030903 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035904 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031019 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.029670 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030498 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034281 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.029234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5626 % Double Excitation Contribution (+/-): 0.0000 % / 2.4374 % ||T1||/||T2|| : 6.3266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.774163 | | 2 1 | 2 1 | 2 | | 0.490389 | | 2 1 | 4 1 | 4 | | -0.317787 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046611 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.033045 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.040624 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.046165 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.056650 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048930 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.034839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197548 Printed all double excitations greater than 0.031225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5554 % Double Excitation Contribution (+/-): 0.0000 % / 2.4446 % ||T1||/||T2|| : 6.3171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.333153 | | 2 1 | 3 1 | 3 | | 0.908959 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.053791 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.034700 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.045134 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.048400 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.057151 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.051651 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197540 Printed all double excitations greater than 0.031271 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1611654390 4.3855346810 2 0.2451443033 6.6707158237 3 0.2934001704 7.9838247637 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.558682173403644 @@ 3 2 -7.474703309080065 @@ 3 3 -7.426447441982016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6569 % Double Excitation Contribution : 10.3431 % ||T1||/||T2|| : 2.9442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.680495 | | 3 1 | 2 1 | 2 | | -0.601581 | | 3 1 | 4 1 | 4 | | 0.203719 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083868 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.070179 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079931 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091536 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076298 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.078672 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.065654 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071455 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.189375 Printed all double excitations greater than 0.064321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3287 % Double Excitation Contribution : 9.6713 % ||T1||/||T2|| : 3.0561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.652329 | | 3 1 | 2 1 | 2 | | 0.625453 | | 3 1 | 4 1 | 4 | | -0.284933 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075734 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.077529 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.092953 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082297 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.073548 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.066828 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068382 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.080414 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.065790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.190083 Printed all double excitations greater than 0.062197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8012 % Double Excitation Contribution : 10.1988 % ||T1||/||T2|| : 2.9673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.920802 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.104397 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.081951 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.088121 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.108784 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.135258 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.111958 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.064821 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.084045 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.066931 | | 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.064502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.189527 Printed all double excitations greater than 0.063871 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1385510119 3.7701648173 2 0.2374097271 6.4602473003 3 0.2863256770 7.7913180057 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.581296600477482 @@ 3 2 -7.482437885232560 @@ 3 3 -7.433521935380321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3504 % Double Excitation Contribution (+/-): 0.0000 % / 1.6496 % ||T1||/||T2|| : 7.7214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.597969 | | 3 1 | 2 1 | 2 | | 0.658216 | | 3 1 | 3 1 | 3 | | 0.260248 | | 3 1 | 4 1 | 4 | | -0.317973 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030486 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030903 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035904 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031019 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.029670 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030498 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034281 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.029234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5626 % Double Excitation Contribution (+/-): 0.0000 % / 2.4374 % ||T1||/||T2|| : 6.3266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.774163 | | 3 1 | 2 1 | 2 | | 0.490389 | | 3 1 | 4 1 | 4 | | -0.317787 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046611 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.033045 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.040624 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.046165 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.056650 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048930 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.034839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197548 Printed all double excitations greater than 0.031225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5554 % Double Excitation Contribution (+/-): 0.0000 % / 2.4446 % ||T1||/||T2|| : 6.3171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.333153 | | 3 1 | 3 1 | 3 | | 0.908959 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.053791 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.034700 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.045134 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.048400 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.057151 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.051651 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197540 Printed all double excitations greater than 0.031271 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2894768041 7.8770645350 2 0.5022331833 13.6664601139 3 0.5564213275 15.1409945242 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.430370808315092 @@ 4 2 -7.217614429062731 @@ 4 3 -7.163426284905804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8402 % Double Excitation Contribution : 10.1598 % ||T1||/||T2|| : 2.9737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.935428 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.108228 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.077629 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.090453 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.107480 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.125126 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.106953 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.069000 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.075940 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.065477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.189568 Printed all double excitations greater than 0.063749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.2432 % Double Excitation Contribution : 76.7568 % ||T1||/||T2|| : 0.5503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.108028 | | 4 1 | 2 1 | 2 | | -0.283877 | | 4 1 | 3 1 | 3 | | -0.362626 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.247497 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.180593 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.247498 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.350295 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.193092 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.235036 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.193092 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.180593 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.235036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8481 Printed all single excitations greater than 0.096422 Printed all double excitations greater than 0.175222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.2631 % Double Excitation Contribution : 24.7369 % ||T1||/||T2|| : 1.7443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.850559 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118459 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.146073 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.146073 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.138114 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.114278 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.104530 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.115459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9146 Printed all single excitations greater than 0.173509 Printed all double excitations greater than 0.099472 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2896049669 7.8805520240 2 0.5449843596 14.8297787972 3 0.5666966568 15.4206004585 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.430242645446072 @@ 4 2 -7.174863252778324 @@ 4 3 -7.153150955576709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4655 % Double Excitation Contribution (+/-): 0.0000 % / 2.5345 % ||T1||/||T2|| : 6.2013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.973943 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.055853 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.039968 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.046872 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054976 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.064976 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.055572 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.035970 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.039310 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.034223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197449 Printed all double excitations greater than 0.031840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5975 % Double Excitation Contribution (+/-): 0.0000 % / 2.4025 % ||T1||/||T2|| : 6.3737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.794817 | | 4 1 | 3 1 | 3 | | -0.557500 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.044054 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.036593 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.043482 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.048639 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.040903 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.033711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197583 Printed all double excitations greater than 0.031000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3634 % Double Excitation Contribution (+/-): 0.0000 % / 2.6366 % ||T1||/||T2|| : 6.0768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.567955 | | 4 1 | 3 1 | 3 | | 0.801901 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.036019 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.045161 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.037760 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.043017 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.052481 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.045121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197346 Printed all double excitations greater than 0.032475 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster RSTAR energy : -7.7198476123688256 Iter. 1: Coupled cluster CC3 energy : -7.7198476119980608 CC3 energy converged to within 0.10D-07 is -7.719847611998 Final 2-norm of the CC vector function: 6.90229001D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.6797664880 Total RSTAR energy: -7.7198476124 Total CC3 energy: -7.7198476120 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1700 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.231268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1169489503 3.1823428203 2 0.2180858113 5.9344168017 3 0.2312682593 6.2931294581 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.602898661672697 @@ 1 2 -7.501761800709418 @@ 1 3 -7.488579352744117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7794 % Double Excitation Contribution : 9.2206 % ||T1||/||T2|| : 3.1377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.769559 | | 1 1 | 3 1 | 3 | | -0.501640 | | 1 1 | 6 1 | 6 | | 0.205889 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083961 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.121819 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.086109 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101781 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.076471 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.064923 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.062071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.190556 Printed all double excitations greater than 0.060731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9066 % Double Excitation Contribution : 10.0934 % ||T1||/||T2|| : 2.9845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.213249 | | 1 1 | 2 1 | 2 | | 0.828395 | | 1 1 | 3 1 | 3 | | -0.277892 | | 1 1 | 6 1 | 6 | | 0.215354 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.115862 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.070559 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.108962 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.125178 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.102807 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.071010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.189638 Printed all double excitations greater than 0.063540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2390 % Double Excitation Contribution : 8.7610 % ||T1||/||T2|| : 3.2271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.515250 | | 1 1 | 2 1 | 2 | | 0.366275 | | 1 1 | 3 1 | 3 | | 0.650754 | | 1 1 | 7 1 | 7 | | 0.227710 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062395 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.061541 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066262 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.087012 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.067208 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.059815 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.073507 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.100800 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.069882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191038 Printed all double excitations greater than 0.059198 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116949 3.182343 2 0.218086 5.934417 3 0.231268 6.293129 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.488579352743517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7794 % Double Excitation Contribution : 9.2206 % ||T1||/||T2|| : 3.1377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.769559 | | 1 1 | 3 1 | 3 | | -0.501640 | | 1 1 | 6 1 | 6 | | 0.205889 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083961 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.121819 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.086109 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101781 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.076471 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.064923 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.062071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.190556 Printed all double excitations greater than 0.060731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9066 % Double Excitation Contribution : 10.0934 % ||T1||/||T2|| : 2.9845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.213249 | | 1 1 | 2 1 | 2 | | 0.828395 | | 1 1 | 3 1 | 3 | | -0.277892 | | 1 1 | 6 1 | 6 | | 0.215354 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.115862 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.070559 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.108962 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.125178 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.102807 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.071010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.189638 Printed all double excitations greater than 0.063540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2390 % Double Excitation Contribution : 8.7610 % ||T1||/||T2|| : 3.2271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.515250 | | 1 1 | 2 1 | 2 | | 0.366275 | | 1 1 | 3 1 | 3 | | 0.650754 | | 1 1 | 7 1 | 7 | | 0.227710 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062395 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.061541 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066262 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.087012 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.067208 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.059815 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.073507 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.100800 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.069882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191038 Printed all double excitations greater than 0.059198 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.218086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116949 3.182343 2 0.218086 5.934417 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.501761800709405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7794 % Double Excitation Contribution : 9.2206 % ||T1||/||T2|| : 3.1377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.769559 | | 1 1 | 3 1 | 3 | | -0.501640 | | 1 1 | 6 1 | 6 | | 0.205889 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083961 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.121819 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.086109 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101781 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.076471 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.064923 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.062071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.190556 Printed all double excitations greater than 0.060731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9066 % Double Excitation Contribution : 10.0934 % ||T1||/||T2|| : 2.9845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.213249 | | 1 1 | 2 1 | 2 | | 0.828395 | | 1 1 | 3 1 | 3 | | -0.277892 | | 1 1 | 6 1 | 6 | | 0.215354 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.115862 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.070559 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.108962 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.125178 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.102807 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | 0.071010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.189638 Printed all double excitations greater than 0.063540 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116949 3.182343 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.602898661672797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7794 % Double Excitation Contribution : 9.2206 % ||T1||/||T2|| : 3.1377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.769559 | | 1 1 | 3 1 | 3 | | -0.501640 | | 1 1 | 6 1 | 6 | | 0.205889 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083961 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.121819 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.086109 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101781 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.076471 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.064923 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.062071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.190556 Printed all double excitations greater than 0.060731 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.227316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1028357953 2.7983043363 2 0.2033058420 5.5322333777 3 0.2273155136 6.1855697778 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.617011816701652 @@ 1 2 -7.516541770038636 @@ 1 3 -7.492532098384523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8148 % Double Excitation Contribution (+/-): 0.0000 % / 1.1852 % ||T1||/||T2|| : 9.1311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.761833 | | 1 1 | 3 1 | 3 | | -0.525638 | | 1 1 | 7 1 | 7 | | -0.219826 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024164 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036793 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034736 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.021909 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035370 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.024048 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022477 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.024257 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.023595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9800 % Double Excitation Contribution (+/-): 0.0000 % / 2.0200 % ||T1||/||T2|| : 6.9646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.832951 | | 1 1 | 4 1 | 4 | | -0.319574 | | 1 1 | 7 1 | 7 | | 0.300004 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053016 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.044487 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034479 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.045820 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045296 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.033309 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.028763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.197970 Printed all double excitations greater than 0.028425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5066 % Double Excitation Contribution (+/-): 0.0000 % / 2.4934 % ||T1||/||T2|| : 6.2535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.608732 | | 1 1 | 3 1 | 3 | | 0.693824 | | 1 1 | 6 1 | 6 | | -0.244199 | | 1 1 | 7 1 | 7 | | 0.220543 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.069454 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036387 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.056006 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.040825 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.039113 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.034159 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.035752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197491 Printed all double excitations greater than 0.031581 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102836 2.798304 2 0.203306 5.532233 3 0.227316 6.185570 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.492532098384626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8148 % Double Excitation Contribution (+/-): 0.0000 % / 1.1852 % ||T1||/||T2|| : 9.1311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.761833 | | 1 1 | 3 1 | 3 | | -0.525638 | | 1 1 | 7 1 | 7 | | -0.219826 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024164 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036793 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034736 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.021909 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035370 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.024048 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022477 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.024257 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.023595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9800 % Double Excitation Contribution (+/-): 0.0000 % / 2.0200 % ||T1||/||T2|| : 6.9646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.832951 | | 1 1 | 4 1 | 4 | | -0.319574 | | 1 1 | 7 1 | 7 | | 0.300004 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053016 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.044487 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034479 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.045820 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045296 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.033309 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.028763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.197970 Printed all double excitations greater than 0.028425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5066 % Double Excitation Contribution (+/-): 0.0000 % / 2.4934 % ||T1||/||T2|| : 6.2535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.608732 | | 1 1 | 3 1 | 3 | | 0.693824 | | 1 1 | 6 1 | 6 | | -0.244199 | | 1 1 | 7 1 | 7 | | 0.220543 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.069454 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036387 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.056006 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.040825 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.039113 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.034159 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.035752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197491 Printed all double excitations greater than 0.031581 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102836 2.798304 2 0.203306 5.532233 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.516541770038631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8148 % Double Excitation Contribution (+/-): 0.0000 % / 1.1852 % ||T1||/||T2|| : 9.1311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.761833 | | 1 1 | 3 1 | 3 | | -0.525638 | | 1 1 | 7 1 | 7 | | -0.219826 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024164 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036793 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034736 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.021909 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035370 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.024048 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022477 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.024257 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.023595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9800 % Double Excitation Contribution (+/-): 0.0000 % / 2.0200 % ||T1||/||T2|| : 6.9646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.832951 | | 1 1 | 4 1 | 4 | | -0.319574 | | 1 1 | 7 1 | 7 | | 0.300004 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053016 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.044487 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034479 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.045820 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045296 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | 0.033309 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.028763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.197970 Printed all double excitations greater than 0.028425 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.102836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102836 2.798304 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.617011816701653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8148 % Double Excitation Contribution (+/-): 0.0000 % / 1.1852 % ||T1||/||T2|| : 9.1311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.761833 | | 1 1 | 3 1 | 3 | | -0.525638 | | 1 1 | 7 1 | 7 | | -0.219826 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024164 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036793 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034736 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.021909 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.035370 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.024048 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022477 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.024257 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.023595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021773 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.293400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1611654405 4.3855347229 2 0.2451443047 6.6707158626 3 0.2934001718 7.9838248026 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.558682171493088 @@ 2 2 -7.474703307280528 @@ 2 3 -7.426447440179166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6569 % Double Excitation Contribution : 10.3431 % ||T1||/||T2|| : 2.9442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.680495 | | 2 1 | 2 1 | 2 | | -0.601581 | | 2 1 | 4 1 | 4 | | 0.203719 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083868 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.070179 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079931 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091536 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076298 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.078672 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.065654 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071455 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.189375 Printed all double excitations greater than 0.064321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3287 % Double Excitation Contribution : 9.6713 % ||T1||/||T2|| : 3.0561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.652329 | | 2 1 | 2 1 | 2 | | 0.625453 | | 2 1 | 4 1 | 4 | | -0.284933 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075734 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.077529 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.092953 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082297 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.073548 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.066828 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068382 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.080414 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.065790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.190083 Printed all double excitations greater than 0.062197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8012 % Double Excitation Contribution : 10.1988 % ||T1||/||T2|| : 2.9673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.920802 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.104397 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.081951 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.088121 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.108784 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.135258 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.111958 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.064821 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.084045 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.066931 | | 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.064502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.189527 Printed all double excitations greater than 0.063871 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161165 4.385535 2 0.245144 6.670716 3 0.293400 7.983825 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.426447440179165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6569 % Double Excitation Contribution : 10.3431 % ||T1||/||T2|| : 2.9442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.680495 | | 2 1 | 2 1 | 2 | | -0.601581 | | 2 1 | 4 1 | 4 | | 0.203719 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083868 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.070179 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079931 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091536 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076298 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.078672 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.065654 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071455 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.189375 Printed all double excitations greater than 0.064321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3287 % Double Excitation Contribution : 9.6713 % ||T1||/||T2|| : 3.0561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.652329 | | 2 1 | 2 1 | 2 | | 0.625453 | | 2 1 | 4 1 | 4 | | -0.284933 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075734 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.077529 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.092953 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082297 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.073548 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.066828 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068382 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.080414 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.065790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.190083 Printed all double excitations greater than 0.062197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8012 % Double Excitation Contribution : 10.1988 % ||T1||/||T2|| : 2.9673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.920802 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.104397 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.081951 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.088121 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.108784 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.135258 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.111958 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.064821 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.084045 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.066931 | | 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.064502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.189527 Printed all double excitations greater than 0.063871 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161165 4.385535 2 0.245144 6.670716 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.474703307280527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6569 % Double Excitation Contribution : 10.3431 % ||T1||/||T2|| : 2.9442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.680495 | | 2 1 | 2 1 | 2 | | -0.601581 | | 2 1 | 4 1 | 4 | | 0.203719 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083868 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.070179 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079931 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091536 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076298 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.078672 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.065654 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071455 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.189375 Printed all double excitations greater than 0.064321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3287 % Double Excitation Contribution : 9.6713 % ||T1||/||T2|| : 3.0561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.652329 | | 2 1 | 2 1 | 2 | | 0.625453 | | 2 1 | 4 1 | 4 | | -0.284933 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075734 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.077529 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.092953 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082297 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.073548 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.066828 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068382 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.080414 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.065790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.190083 Printed all double excitations greater than 0.062197 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161165 4.385535 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.558682171493087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6569 % Double Excitation Contribution : 10.3431 % ||T1||/||T2|| : 2.9442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.680495 | | 2 1 | 2 1 | 2 | | -0.601581 | | 2 1 | 4 1 | 4 | | 0.203719 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083868 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.070179 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079931 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091536 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076298 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.078672 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.065654 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071455 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.189375 Printed all double excitations greater than 0.064321 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.286326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1385510142 3.7701648796 2 0.2374097309 6.4602474014 3 0.2863256806 7.7913181046 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.581296597817334 @@ 2 2 -7.482437881146050 @@ 2 3 -7.433521931373766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3504 % Double Excitation Contribution (+/-): 0.0000 % / 1.6496 % ||T1||/||T2|| : 7.7214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.597969 | | 2 1 | 2 1 | 2 | | 0.658216 | | 2 1 | 3 1 | 3 | | 0.260248 | | 2 1 | 4 1 | 4 | | -0.317973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030486 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030903 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035904 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031019 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.029670 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030498 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034281 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.029234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5626 % Double Excitation Contribution (+/-): 0.0000 % / 2.4374 % ||T1||/||T2|| : 6.3266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.774163 | | 2 1 | 2 1 | 2 | | 0.490389 | | 2 1 | 4 1 | 4 | | -0.317787 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046611 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.033045 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.040624 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.046165 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.056650 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048930 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.034839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197548 Printed all double excitations greater than 0.031225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5554 % Double Excitation Contribution (+/-): 0.0000 % / 2.4446 % ||T1||/||T2|| : 6.3171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.333153 | | 2 1 | 3 1 | 3 | | 0.908959 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.053791 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.034700 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.045134 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.048400 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.057151 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.051651 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197540 Printed all double excitations greater than 0.031271 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138551 3.770165 2 0.237410 6.460247 3 0.286326 7.791318 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.433521931373767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3504 % Double Excitation Contribution (+/-): 0.0000 % / 1.6496 % ||T1||/||T2|| : 7.7214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.597969 | | 2 1 | 2 1 | 2 | | 0.658216 | | 2 1 | 3 1 | 3 | | 0.260248 | | 2 1 | 4 1 | 4 | | -0.317973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030486 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030903 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035904 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031019 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.029670 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030498 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034281 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.029234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5626 % Double Excitation Contribution (+/-): 0.0000 % / 2.4374 % ||T1||/||T2|| : 6.3266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.774163 | | 2 1 | 2 1 | 2 | | 0.490389 | | 2 1 | 4 1 | 4 | | -0.317787 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046611 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.033045 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.040624 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.046165 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.056650 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048930 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.034839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197548 Printed all double excitations greater than 0.031225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5554 % Double Excitation Contribution (+/-): 0.0000 % / 2.4446 % ||T1||/||T2|| : 6.3171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.333153 | | 2 1 | 3 1 | 3 | | 0.908959 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.053791 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.034700 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.045134 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.048400 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.057151 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.051651 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197540 Printed all double excitations greater than 0.031271 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.237410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138551 3.770165 2 0.237410 6.460247 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.482437881146051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3504 % Double Excitation Contribution (+/-): 0.0000 % / 1.6496 % ||T1||/||T2|| : 7.7214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.597969 | | 2 1 | 2 1 | 2 | | 0.658216 | | 2 1 | 3 1 | 3 | | 0.260248 | | 2 1 | 4 1 | 4 | | -0.317973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030486 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030903 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035904 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031019 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.029670 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030498 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034281 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.029234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5626 % Double Excitation Contribution (+/-): 0.0000 % / 2.4374 % ||T1||/||T2|| : 6.3266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.774163 | | 2 1 | 2 1 | 2 | | 0.490389 | | 2 1 | 4 1 | 4 | | -0.317787 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046611 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.033045 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.040624 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.046165 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.056650 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048930 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.034839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197548 Printed all double excitations greater than 0.031225 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138551 3.770165 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.581296597817334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3504 % Double Excitation Contribution (+/-): 0.0000 % / 1.6496 % ||T1||/||T2|| : 7.7214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.597969 | | 2 1 | 2 1 | 2 | | 0.658216 | | 2 1 | 3 1 | 3 | | 0.260248 | | 2 1 | 4 1 | 4 | | -0.317973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030486 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030903 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035904 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031019 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.029670 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030498 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034281 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.029234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025688 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.293400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1611654405 4.3855347229 2 0.2451443047 6.6707158626 3 0.2934001718 7.9838248026 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.558682171493087 @@ 3 2 -7.474703307280531 @@ 3 3 -7.426447440179142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6569 % Double Excitation Contribution : 10.3431 % ||T1||/||T2|| : 2.9442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.680495 | | 3 1 | 2 1 | 2 | | -0.601581 | | 3 1 | 4 1 | 4 | | 0.203719 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083868 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.070179 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079931 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091536 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076298 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.078672 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.065654 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071455 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.189375 Printed all double excitations greater than 0.064321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3287 % Double Excitation Contribution : 9.6713 % ||T1||/||T2|| : 3.0561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.652329 | | 3 1 | 2 1 | 2 | | 0.625453 | | 3 1 | 4 1 | 4 | | -0.284933 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075734 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.077529 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.092953 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082297 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.073548 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.066828 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068382 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.080414 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.065790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.190083 Printed all double excitations greater than 0.062197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8012 % Double Excitation Contribution : 10.1988 % ||T1||/||T2|| : 2.9673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.920802 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.104397 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.081951 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.088121 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.108784 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.135258 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.111958 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.064821 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.084045 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.066931 | | 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.064502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.189527 Printed all double excitations greater than 0.063871 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161165 4.385535 2 0.245144 6.670716 3 0.293400 7.983825 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.426447440179145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6569 % Double Excitation Contribution : 10.3431 % ||T1||/||T2|| : 2.9442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.680495 | | 3 1 | 2 1 | 2 | | -0.601581 | | 3 1 | 4 1 | 4 | | 0.203719 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083868 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.070179 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079931 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091536 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076298 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.078672 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.065654 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071455 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.189375 Printed all double excitations greater than 0.064321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3287 % Double Excitation Contribution : 9.6713 % ||T1||/||T2|| : 3.0561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.652329 | | 3 1 | 2 1 | 2 | | 0.625453 | | 3 1 | 4 1 | 4 | | -0.284933 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075734 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.077529 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.092953 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082297 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.073548 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.066828 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068382 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.080414 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.065790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.190083 Printed all double excitations greater than 0.062197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8012 % Double Excitation Contribution : 10.1988 % ||T1||/||T2|| : 2.9673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.920802 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.104397 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.081951 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.088121 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.108784 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.135258 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.111958 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.064821 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | 0.084045 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.066931 | | 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.064502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.189527 Printed all double excitations greater than 0.063871 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161165 4.385535 2 0.245144 6.670716 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.474703307280531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6569 % Double Excitation Contribution : 10.3431 % ||T1||/||T2|| : 2.9442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.680495 | | 3 1 | 2 1 | 2 | | -0.601581 | | 3 1 | 4 1 | 4 | | 0.203719 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083868 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.070179 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079931 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091536 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076298 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.078672 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.065654 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071455 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.189375 Printed all double excitations greater than 0.064321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3287 % Double Excitation Contribution : 9.6713 % ||T1||/||T2|| : 3.0561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.652329 | | 3 1 | 2 1 | 2 | | 0.625453 | | 3 1 | 4 1 | 4 | | -0.284933 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075734 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.077529 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.092953 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.082297 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.073548 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.066828 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068382 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.080414 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.065790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.190083 Printed all double excitations greater than 0.062197 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161165 4.385535 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.558682171493087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6569 % Double Excitation Contribution : 10.3431 % ||T1||/||T2|| : 2.9442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.680495 | | 3 1 | 2 1 | 2 | | -0.601581 | | 3 1 | 4 1 | 4 | | 0.203719 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083868 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.070179 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079931 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091536 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076298 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.078672 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.065654 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071455 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.189375 Printed all double excitations greater than 0.064321 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.286326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1385510142 3.7701648796 2 0.2374097309 6.4602474014 3 0.2863256806 7.7913181046 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.581296597817333 @@ 3 2 -7.482437881146052 @@ 3 3 -7.433521931373750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3504 % Double Excitation Contribution (+/-): 0.0000 % / 1.6496 % ||T1||/||T2|| : 7.7214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.597969 | | 3 1 | 2 1 | 2 | | 0.658216 | | 3 1 | 3 1 | 3 | | 0.260248 | | 3 1 | 4 1 | 4 | | -0.317973 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030486 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030903 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035904 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031019 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.029670 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030498 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034281 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.029234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5626 % Double Excitation Contribution (+/-): 0.0000 % / 2.4374 % ||T1||/||T2|| : 6.3266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.774163 | | 3 1 | 2 1 | 2 | | 0.490389 | | 3 1 | 4 1 | 4 | | -0.317787 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046611 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.033045 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.040624 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.046165 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.056650 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048930 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.034839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197548 Printed all double excitations greater than 0.031225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5554 % Double Excitation Contribution (+/-): 0.0000 % / 2.4446 % ||T1||/||T2|| : 6.3171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.333153 | | 3 1 | 3 1 | 3 | | 0.908959 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.053791 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.034700 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.045134 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.048400 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.057151 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.051651 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197540 Printed all double excitations greater than 0.031271 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138551 3.770165 2 0.237410 6.460247 3 0.286326 7.791318 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.433521931373750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3504 % Double Excitation Contribution (+/-): 0.0000 % / 1.6496 % ||T1||/||T2|| : 7.7214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.597969 | | 3 1 | 2 1 | 2 | | 0.658216 | | 3 1 | 3 1 | 3 | | 0.260248 | | 3 1 | 4 1 | 4 | | -0.317973 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030486 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030903 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035904 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031019 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.029670 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030498 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034281 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.029234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5626 % Double Excitation Contribution (+/-): 0.0000 % / 2.4374 % ||T1||/||T2|| : 6.3266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.774163 | | 3 1 | 2 1 | 2 | | 0.490389 | | 3 1 | 4 1 | 4 | | -0.317787 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046611 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.033045 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.040624 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.046165 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.056650 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048930 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.034839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197548 Printed all double excitations greater than 0.031225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5554 % Double Excitation Contribution (+/-): 0.0000 % / 2.4446 % ||T1||/||T2|| : 6.3171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.333153 | | 3 1 | 3 1 | 3 | | 0.908959 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.053791 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.034700 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.045134 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.048400 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.057151 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.051651 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | -0.034343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197540 Printed all double excitations greater than 0.031271 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.237410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138551 3.770165 2 0.237410 6.460247 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.482437881146053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3504 % Double Excitation Contribution (+/-): 0.0000 % / 1.6496 % ||T1||/||T2|| : 7.7214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.597969 | | 3 1 | 2 1 | 2 | | 0.658216 | | 3 1 | 3 1 | 3 | | 0.260248 | | 3 1 | 4 1 | 4 | | -0.317973 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030486 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030903 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035904 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031019 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.029670 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030498 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034281 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.029234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5626 % Double Excitation Contribution (+/-): 0.0000 % / 2.4374 % ||T1||/||T2|| : 6.3266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.774163 | | 3 1 | 2 1 | 2 | | 0.490389 | | 3 1 | 4 1 | 4 | | -0.317787 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.046611 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.033045 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.040624 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.046165 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.056650 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.048930 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | -0.034839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197548 Printed all double excitations greater than 0.031225 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138551 3.770165 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.581296597817333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3504 % Double Excitation Contribution (+/-): 0.0000 % / 1.6496 % ||T1||/||T2|| : 7.7214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.597969 | | 3 1 | 2 1 | 2 | | 0.658216 | | 3 1 | 3 1 | 3 | | 0.260248 | | 3 1 | 4 1 | 4 | | -0.317973 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030486 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030903 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035904 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.031019 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.029670 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030498 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034281 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.029234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025688 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.556421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2894768054 7.8770645727 2 0.5022331831 13.6664601073 3 0.5564213288 15.1409945593 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.430370806556400 @@ 4 2 -7.217614428936890 @@ 4 3 -7.163426283246668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8402 % Double Excitation Contribution : 10.1598 % ||T1||/||T2|| : 2.9737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.935428 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.108228 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.077629 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.090453 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.107480 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.125126 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.106953 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.069000 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.075940 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.065477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.189568 Printed all double excitations greater than 0.063749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.2432 % Double Excitation Contribution : 76.7568 % ||T1||/||T2|| : 0.5503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.108028 | | 4 1 | 2 1 | 2 | | -0.283877 | | 4 1 | 3 1 | 3 | | -0.362626 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.247497 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.180593 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.247498 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.350295 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.193092 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.235036 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.193092 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.180593 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.235036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8481 Printed all single excitations greater than 0.096422 Printed all double excitations greater than 0.175222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.2631 % Double Excitation Contribution : 24.7369 % ||T1||/||T2|| : 1.7443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.850560 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118459 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.146073 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.146073 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.138114 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.114278 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.104530 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.115459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9146 Printed all single excitations greater than 0.173509 Printed all double excitations greater than 0.099472 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.556421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289477 7.877065 2 0.502233 13.666460 3 0.556421 15.140995 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.163426283246666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8402 % Double Excitation Contribution : 10.1598 % ||T1||/||T2|| : 2.9737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.935428 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.108228 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.077629 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.090453 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.107480 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.125126 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.106953 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.069000 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.075940 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.065477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.189568 Printed all double excitations greater than 0.063749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.2432 % Double Excitation Contribution : 76.7568 % ||T1||/||T2|| : 0.5503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.108028 | | 4 1 | 2 1 | 2 | | -0.283877 | | 4 1 | 3 1 | 3 | | -0.362626 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.247497 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.180593 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.247498 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.350295 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.193092 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.235036 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.193092 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.180593 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.235036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8481 Printed all single excitations greater than 0.096422 Printed all double excitations greater than 0.175222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.2631 % Double Excitation Contribution : 24.7369 % ||T1||/||T2|| : 1.7443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.850560 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118459 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.146073 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.146073 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.138114 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.114278 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.104530 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.115459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9146 Printed all single excitations greater than 0.173509 Printed all double excitations greater than 0.099472 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289477 7.877065 2 0.502233 13.666460 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.217614428936888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8402 % Double Excitation Contribution : 10.1598 % ||T1||/||T2|| : 2.9737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.935428 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.108228 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.077629 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.090453 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.107480 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.125126 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.106953 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.069000 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.075940 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.065477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.189568 Printed all double excitations greater than 0.063749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.2432 % Double Excitation Contribution : 76.7568 % ||T1||/||T2|| : 0.5503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.108028 | | 4 1 | 2 1 | 2 | | -0.283877 | | 4 1 | 3 1 | 3 | | -0.362626 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.247497 | | 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.180593 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.247498 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.350295 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.193092 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | -0.235036 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.193092 | | 3 2 1 1 | 1 4 1 1 | 1 4 | 73 | 0.180593 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | -0.235036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8481 Printed all single excitations greater than 0.096422 Printed all double excitations greater than 0.175222 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289477 7.877065 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.430370806556399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8402 % Double Excitation Contribution : 10.1598 % ||T1||/||T2|| : 2.9737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.935428 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.108228 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.077629 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.090453 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.107480 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.125126 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.106953 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.069000 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | 0.075940 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.065477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.189568 Printed all double excitations greater than 0.063749 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.566697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2896049706 7.8805521248 2 0.5449843630 14.8297788906 3 0.5666966603 15.4206005552 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.430242641372097 @@ 4 2 -7.174863248977168 @@ 4 3 -7.153150951651959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4655 % Double Excitation Contribution (+/-): 0.0000 % / 2.5345 % ||T1||/||T2|| : 6.2013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.973943 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.055853 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.039968 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.046872 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054976 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.064976 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.055572 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.035970 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.039310 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.034223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197449 Printed all double excitations greater than 0.031840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5975 % Double Excitation Contribution (+/-): 0.0000 % / 2.4025 % ||T1||/||T2|| : 6.3737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.794817 | | 4 1 | 3 1 | 3 | | -0.557500 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.044054 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.036593 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.043482 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.048639 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.040903 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.033711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197583 Printed all double excitations greater than 0.031000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3634 % Double Excitation Contribution (+/-): 0.0000 % / 2.6366 % ||T1||/||T2|| : 6.0768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.567955 | | 4 1 | 3 1 | 3 | | 0.801901 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.036019 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.045161 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.037760 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.043017 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.052481 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.045121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197346 Printed all double excitations greater than 0.032475 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.566697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289605 7.880552 2 0.544984 14.829779 3 0.566697 15.420601 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.153150951651960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4655 % Double Excitation Contribution (+/-): 0.0000 % / 2.5345 % ||T1||/||T2|| : 6.2013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.973943 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.055853 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.039968 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.046872 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054976 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.064976 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.055572 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.035970 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.039310 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.034223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197449 Printed all double excitations greater than 0.031840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5975 % Double Excitation Contribution (+/-): 0.0000 % / 2.4025 % ||T1||/||T2|| : 6.3737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.794817 | | 4 1 | 3 1 | 3 | | -0.557500 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.044054 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.036593 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.043482 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.048639 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.040903 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.033711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197583 Printed all double excitations greater than 0.031000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3634 % Double Excitation Contribution (+/-): 0.0000 % / 2.6366 % ||T1||/||T2|| : 6.0768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.567955 | | 4 1 | 3 1 | 3 | | 0.801901 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.036019 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.045161 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.037760 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.043017 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.052481 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.045121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197346 Printed all double excitations greater than 0.032475 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.544984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289605 7.880552 2 0.544984 14.829779 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.174863248977167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4655 % Double Excitation Contribution (+/-): 0.0000 % / 2.5345 % ||T1||/||T2|| : 6.2013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.973943 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.055853 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.039968 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.046872 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054976 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.064976 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.055572 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.035970 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.039310 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.034223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197449 Printed all double excitations greater than 0.031840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5975 % Double Excitation Contribution (+/-): 0.0000 % / 2.4025 % ||T1||/||T2|| : 6.3737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.794817 | | 4 1 | 3 1 | 3 | | -0.557500 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.044054 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.036593 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.043482 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.048639 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.040903 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.033711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197583 Printed all double excitations greater than 0.031000 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289605 7.880552 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.430242641372097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4655 % Double Excitation Contribution (+/-): 0.0000 % / 2.5345 % ||T1||/||T2|| : 6.2013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.973943 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.055853 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.039968 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.046872 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054976 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.064976 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.055572 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.035970 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | -0.039310 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.034223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197449 Printed all double excitations greater than 0.031840 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.6797664880 Total MP2 energy: -7.7107954017 Total CC2 energy: -7.7108581688 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1257242 | 3.42113 | 27593.281 | 96.70 | | ^1A1 | 2 | 0.2261800 | 6.15467 | 49640.780 | 95.27 | | ^1A1 | 3 | 0.2375204 | 6.46326 | 52129.691 | 95.77 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1045868 | 2.84595 | 22954.149 | 99.55 | | ^3A1 | 2 | 0.2085181 | 5.67407 | 45764.437 | 99.21 | | ^3A1 | 3 | 0.2331953 | 6.34557 | 51180.458 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1707318 | 4.64585 | 37471.299 | 95.61 | | ^1B1 | 2 | 0.2518451 | 6.85305 | 55273.607 | 95.30 | | ^1B1 | 3 | 0.3030920 | 8.24755 | 66521.012 | 95.57 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1427381 | 3.88410 | 31327.383 | 99.52 | | ^3B1 | 2 | 0.2431493 | 6.61643 | 53365.097 | 98.84 | | ^3B1 | 3 | 0.2948079 | 8.02213 | 64702.847 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1707318 | 4.64585 | 37471.299 | 95.61 | | ^1B2 | 2 | 0.2518451 | 6.85305 | 55273.607 | 95.30 | | ^1B2 | 3 | 0.3030920 | 8.24755 | 66521.012 | 95.57 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1427381 | 3.88410 | 31327.383 | 99.52 | | ^3B2 | 2 | 0.2431493 | 6.61643 | 53365.097 | 98.84 | | ^3B2 | 3 | 0.2948079 | 8.02213 | 64702.847 | 99.09 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2979511 | 8.10766 | 65392.700 | 95.29 | | ^1A2 | 2 | 0.5539837 | 15.07466 | 121585.366 | 94.89 | | ^1A2 | 3 | 0.5781287 | 15.73168 | 126884.585 | 95.44 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2989271 | 8.13422 | 65606.907 | 99.06 | | ^3A2 | 2 | 0.5537416 | 15.06807 | 121532.225 | 99.17 | | ^3A2 | 3 | 0.5773496 | 15.71048 | 126713.579 | 99.18 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.5851339278 2 ^1A1 -7.4846781309 3 ^1A1 -7.4733378162 1 ^3A1 -7.6062713684 2 ^3A1 -7.5023400490 3 ^3A1 -7.4776628430 1 ^1B1 -7.5401263669 2 ^1B1 -7.4590130841 3 ^1B1 -7.4077661355 1 ^3B1 -7.5681201063 2 ^3B1 -7.4677088947 3 ^3B1 -7.4160503041 1 ^1B2 -7.5401263669 2 ^1B2 -7.4590130841 3 ^1B2 -7.4077661355 1 ^3B2 -7.5681201063 2 ^3B2 -7.4677088947 3 ^3B2 -7.4160503041 1 ^1A2 -7.4129071000 2 ^1A2 -7.1568744739 3 ^1A2 -7.1327294581 1 ^3A2 -7.4119311030 2 ^3A2 -7.1571166022 3 ^3A2 -7.1335086148 Total SCF energy: -7.6797664880 Total RSTAR energy: -7.7108581688 Total CCSD energy: -7.7198476124 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1169489 | 3.18234 | 25667.327 | 90.78 | | ^1A1 | 2 | 0.2180858 | 5.93442 | 47864.302 | 89.91 | | ^1A1 | 3 | 0.2312683 | 6.29313 | 50757.515 | 91.24 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1028358 | 2.79830 | 22569.848 | 98.81 | | ^3A1 | 2 | 0.2033058 | 5.53223 | 44620.474 | 97.98 | | ^3A1 | 3 | 0.2273155 | 6.18557 | 49889.987 | 97.51 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1611654 | 4.38553 | 35371.725 | 89.66 | | ^1B1 | 2 | 0.2451443 | 6.67072 | 53802.955 | 90.33 | | ^1B1 | 3 | 0.2934002 | 7.98382 | 64393.894 | 89.80 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1385510 | 3.77016 | 30408.432 | 98.35 | | ^3B1 | 2 | 0.2374097 | 6.46025 | 52105.412 | 97.56 | | ^3B1 | 3 | 0.2863257 | 7.79132 | 62841.222 | 97.56 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1611654 | 4.38553 | 35371.725 | 89.66 | | ^1B2 | 2 | 0.2451443 | 6.67072 | 53802.955 | 90.33 | | ^1B2 | 3 | 0.2934002 | 7.98382 | 64393.894 | 89.80 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1385510 | 3.77016 | 30408.432 | 98.35 | | ^3B2 | 2 | 0.2374097 | 6.46025 | 52105.412 | 97.56 | | ^3B2 | 3 | 0.2863257 | 7.79132 | 62841.222 | 97.56 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2894768 | 7.87706 | 63532.814 | 89.84 | | ^1A2 | 2 | 0.5022332 | 13.66646 | 110227.442 | 23.24 | | ^1A2 | 3 | 0.5564213 | 15.14099 | 122120.365 | 75.26 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2896050 | 7.88055 | 63560.943 | 97.47 | | ^3A2 | 2 | 0.5449844 | 14.82978 | 119610.240 | 97.60 | | ^3A2 | 3 | 0.5666967 | 15.42060 | 124375.539 | 97.36 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6028986657 2 ^1A1 -7.5017618034 3 ^1A1 -7.4885793558 1 ^3A1 -7.6170118170 2 ^3A1 -7.5165417732 3 ^3A1 -7.4925321027 1 ^1B1 -7.5586821734 2 ^1B1 -7.4747033091 3 ^1B1 -7.4264474420 1 ^3B1 -7.5812966005 2 ^3B1 -7.4824378852 3 ^3B1 -7.4335219354 1 ^1B2 -7.5586821734 2 ^1B2 -7.4747033091 3 ^1B2 -7.4264474420 1 ^3B2 -7.5812966005 2 ^3B2 -7.4824378852 3 ^3B2 -7.4335219354 1 ^1A2 -7.4303708083 2 ^1A2 -7.2176144291 3 ^1A2 -7.1634262849 1 ^3A2 -7.4302426454 2 ^3A2 -7.1748632528 3 ^3A2 -7.1531509556 Total SCF energy: -7.6797664880 Total RSTAR energy: -7.7198476124 Total CC3 energy: -7.7198476120 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1169490 | 3.18234 | 25667.328 | 90.78 | | ^1A1 | 2 | 0.2180858 | 5.93442 | 47864.303 | 89.91 | | ^1A1 | 3 | 0.2312683 | 6.29313 | 50757.515 | 91.24 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1028358 | 2.79830 | 22569.848 | 98.81 | | ^3A1 | 2 | 0.2033058 | 5.53223 | 44620.474 | 97.98 | | ^3A1 | 3 | 0.2273155 | 6.18557 | 49889.988 | 97.51 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1611654 | 4.38553 | 35371.725 | 89.66 | | ^1B1 | 2 | 0.2451443 | 6.67072 | 53802.955 | 90.33 | | ^1B1 | 3 | 0.2934002 | 7.98382 | 64393.894 | 89.80 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1385510 | 3.77016 | 30408.432 | 98.35 | | ^3B1 | 2 | 0.2374097 | 6.46025 | 52105.413 | 97.56 | | ^3B1 | 3 | 0.2863257 | 7.79132 | 62841.223 | 97.56 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1611654 | 4.38553 | 35371.725 | 89.66 | | ^1B2 | 2 | 0.2451443 | 6.67072 | 53802.955 | 90.33 | | ^1B2 | 3 | 0.2934002 | 7.98382 | 64393.894 | 89.80 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1385510 | 3.77016 | 30408.432 | 98.35 | | ^3B2 | 2 | 0.2374097 | 6.46025 | 52105.413 | 97.56 | | ^3B2 | 3 | 0.2863257 | 7.79132 | 62841.223 | 97.56 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2894768 | 7.87706 | 63532.815 | 89.84 | | ^1A2 | 2 | 0.5022332 | 13.66646 | 110227.442 | 23.24 | | ^1A2 | 3 | 0.5564213 | 15.14099 | 122120.365 | 75.26 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2896050 | 7.88055 | 63560.944 | 97.47 | | ^3A2 | 2 | 0.5449844 | 14.82978 | 119610.241 | 97.60 | | ^3A2 | 3 | 0.5666967 | 15.42060 | 124375.539 | 97.36 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6028986617 2 ^1A1 -7.5017618007 3 ^1A1 -7.4885793527 1 ^3A1 -7.6170118167 2 ^3A1 -7.5165417700 3 ^3A1 -7.4925320984 1 ^1B1 -7.5586821715 2 ^1B1 -7.4747033073 3 ^1B1 -7.4264474402 1 ^3B1 -7.5812965978 2 ^3B1 -7.4824378811 3 ^3B1 -7.4335219314 1 ^1B2 -7.5586821715 2 ^1B2 -7.4747033073 3 ^1B2 -7.4264474402 1 ^3B2 -7.5812965978 2 ^3B2 -7.4824378811 3 ^3B2 -7.4335219314 1 ^1A2 -7.4303708066 2 ^1A2 -7.2176144289 3 ^1A2 -7.1634262832 1 ^3A2 -7.4302426414 2 ^3A2 -7.1748632490 3 ^3A2 -7.1531509517 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1287.201 405.976 Date and time (Linux) : Sat Jan 18 07:33:40 2020 Host name : cribbar001 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 21 minutes 30 seconds Total wall time used in DALTON: 6 minutes 47 seconds Date and time (Linux) : Sat Jan 18 07:33:40 2020 Host name : cribbar001