************************************************************************ *************** 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 07:26:54 2020 Host name : nazare101 * 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 1.800 ******************************************************************* *********** 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 -0.22608717 Isotope 1 1 : 0.00000000 0.00000000 1.57391283 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 -0.2260871678 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.5739128322 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 : 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.799541 0.000000 1.000000 0.000000 IC 0.799541 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 632086.66 MHz ( 21.084141 cm-1) @ Nuclear repulsion energy : 1.666666666667 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 0.89565133 2.27651846 7.59364819 Time used in DERHAM is 0.11 seconds 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 2.36 seconds Total CPU time used in HERMIT: 2.67 seconds Total wall time used in HERMIT: 0.69 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 -2.527582 -0.549509 -0.159752 -0.067156 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 07:26:55 2020 Host name : nazare101 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 0.88 seconds WALL time used in FORMSUP is 0.31 seconds @ 1 -7.82589164840 9.25D-01 -7.83D+00 2 0 0 0 Virial theorem: -V/T = 1.902516 @ MULPOP Li 0.57; H -0.57; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.85869012068 1.67D-01 -3.28D-02 2 0 0 0 Virial theorem: -V/T = 1.930600 @ MULPOP Li 0.33; H -0.33; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.86251343844 4.75D-02 -3.82D-03 2 0 0 0 Virial theorem: -V/T = 1.933977 @ MULPOP Li 0.31; H -0.31; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.86326130199 1.51D-02 -7.48D-04 2 0 0 0 Virial theorem: -V/T = 1.934875 @ MULPOP Li 0.32; H -0.32; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.86339125250 3.25D-03 -1.30D-04 2 0 0 0 Virial theorem: -V/T = 1.935137 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 6 -7.86339858556 4.44D-04 -7.33D-06 2 0 0 0 Virial theorem: -V/T = 1.935189 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 7 -7.86339869766 4.24D-05 -1.12D-07 2 0 0 0 Virial theorem: -V/T = 1.935202 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 8 -7.86339869826 4.53D-06 -5.96D-10 2 0 0 0 Virial theorem: -V/T = 1.935202 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 9 -7.86339869826 7.04D-07 -6.23D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.863398698263 7.04D-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 -2.43332929 -0.32079937 0.00168955 0.04945880 0.06017950 0.14721436 0.17188969 0.18235024 0.19582034 0.35471751 0.38934130 0.44220524 0.46412594 0.48237911 0.51102565 0.68058135 0.80048194 0.92278459 1.00502191 1.01108545 1.10523861 1.22676359 2 B1 0.03178771 0.10533407 0.17889347 0.28516010 0.45658544 0.49602250 0.50061007 0.65983472 0.99125205 1.18069668 1.25503904 1.25908935 1.36098820 1.40783378 1.63921559 1.97199849 2.68514699 3.56805170 4.28828279 5.24788715 3 B2 0.03178771 0.10533407 0.17889347 0.28516010 0.45658544 0.49602250 0.50061007 0.65983472 0.99125205 1.18069668 1.25503904 1.25908935 1.36098820 1.40783378 1.63921559 1.97199849 2.68514699 3.56805170 4.28828279 5.24788715 4 A2 0.17188969 0.46412594 0.51102565 1.00502191 1.22676359 1.25493114 1.34291831 1.98638751 3.03432010 6.36683317 8.87352115 E(LUMO) : 0.00168955 au (symmetry 1) - E(HOMO) : -0.32079937 au (symmetry 1) ------------------------------------------ gap : 0.32248892 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.333 0.427 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.863398698263 @ Nuclear repulsion: 1.666666666667 @ Electronic energy: -9.530065364930 @ Final gradient norm: 0.000000703520 Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare101 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 0.9932 -0.0100 0.0098 -0.0217 -0.0491 0.0276 0.0000 2 Li :s 0.0040 0.3151 0.0691 0.0087 0.0134 0.1114 0.0000 3 Li :s -0.0032 0.0089 11.6773 -17.5848 -34.6764 36.0396 -0.0000 4 Li :s -0.0311 0.3645 -19.4979 37.6160 55.9334 -67.8111 0.0000 5 Li :s 0.0012 0.0095 2.7071 -4.1973 -5.3069 4.5104 -0.0000 6 Li :pz -0.0097 0.1377 -0.0423 0.0190 -0.0538 0.0061 0.0000 7 Li :pz -0.0287 0.0849 0.1397 2.4736 -1.6288 -5.3952 -0.0000 8 Li :pz -0.0010 0.0474 0.1604 1.3181 -1.8018 -1.1343 -0.0000 9 Li :pz 0.0002 0.0024 -0.5608 -1.3090 1.0894 0.6460 0.0000 10 Li :dxx 0.0004 -0.0023 -0.0292 -0.0218 0.0744 -0.0666 0.4125 11 Li :dyy 0.0004 -0.0023 -0.0292 -0.0218 0.0744 -0.0666 -0.4125 12 Li :dzz -0.0030 0.0113 -0.0219 0.2260 0.0350 -0.4676 -0.0000 13 Li :dxx 0.0001 -0.0073 0.1498 -0.4219 -0.1638 1.9388 -1.8487 14 Li :dyy 0.0001 -0.0073 0.1498 -0.4219 -0.1638 1.9388 1.8487 15 Li :dzz 0.0061 0.0051 0.1102 -0.6432 -0.3832 0.8405 0.0000 16 Li :dxx 0.0046 -0.0309 2.1183 -4.2090 -6.1397 7.6416 0.9124 17 Li :dyy 0.0046 -0.0309 2.1183 -4.2090 -6.1397 7.6416 -0.9124 18 Li :dzz 0.0042 -0.0271 2.2700 -3.8787 -6.3867 9.0717 -0.0000 19 Li :fxxz 0.0018 0.0051 0.0051 -0.0972 0.0249 0.3489 0.0144 20 Li :fyyz 0.0018 0.0051 0.0051 -0.0972 0.0249 0.3489 -0.0144 21 Li :fzzz 0.0008 0.0094 -0.0015 -0.0527 0.0176 0.1353 -0.0000 22 Li :fxxz 0.0022 0.0020 -0.0064 -0.2187 0.1141 0.7414 -0.0409 23 Li :fyyz 0.0022 0.0020 -0.0064 -0.2187 0.1141 0.7414 0.0409 24 Li :fzzz 0.0023 0.0027 0.0174 -0.1633 0.0343 0.7729 0.0000 25 Li :g500 0.0004 0.0002 -0.0073 -0.0003 0.0108 -0.0587 0.1406 26 Li :g500 0.0008 0.0004 -0.0145 -0.0005 0.0216 -0.1173 0.0000 27 Li :g500 -0.0000 -0.0002 -0.0086 0.0368 0.0243 -0.0786 0.1412 28 Li :g500 0.0004 0.0002 -0.0073 -0.0003 0.0108 -0.0587 -0.1406 29 Li :g500 -0.0000 -0.0002 -0.0086 0.0368 0.0243 -0.0786 -0.1412 30 Li :g500 -0.0005 0.0005 -0.0004 0.0452 0.0068 -0.0404 -0.0000 31 H :s 0.0888 0.8854 -0.1222 0.1150 -0.1340 0.1442 -0.0000 32 H :s -0.0111 -0.0306 0.0286 0.0124 -0.0506 0.1249 -0.0000 33 H :s -0.0116 -0.1521 -0.0711 -1.7038 0.9907 4.9017 0.0000 34 H :s -0.0262 -0.0307 -0.8819 -1.8636 2.8960 -4.8070 0.0000 35 H :pz -0.0058 -0.0036 0.0136 -0.0222 -0.0133 0.1491 0.0000 36 H :pz 0.0078 -0.0038 -0.0484 0.0899 0.0519 -0.5993 -0.0000 37 H :pz -0.0080 -0.0221 0.0168 0.3105 -0.1647 -0.8443 0.0000 41 H :dxx -0.0003 0.0004 0.0043 0.0108 -0.0132 -0.0036 -0.0017 42 H :dyy -0.0003 0.0004 0.0043 0.0108 -0.0132 -0.0036 0.0017 43 H :dzz 0.0002 0.0054 0.0036 -0.0102 -0.0053 0.0533 -0.0000 44 H :fxxz -0.0012 -0.0009 0.0047 -0.0075 -0.0051 0.0523 -0.0001 45 H :fyyz -0.0012 -0.0009 0.0047 -0.0075 -0.0051 0.0523 0.0001 46 H :fzzz -0.0015 -0.0014 0.0050 -0.0074 -0.0055 0.0526 0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0674 -0.0480 -0.0839 0.1098 0.0031 2 Li :s 0.2703 -0.1297 -0.0183 0.3625 -0.1668 3 Li :s 50.4659 -35.8713 -58.9387 -33.5436 37.9290 4 Li :s -89.4221 36.9006 99.5969 73.2667 -57.1764 5 Li :s 5.9992 -1.8524 -4.1207 -3.9697 2.8298 6 Li :pz -0.0207 0.0854 -0.0095 0.0254 0.0442 7 Li :pz 0.4497 -5.3879 15.0089 -1.1227 7.0789 8 Li :pz -0.5439 -5.1254 -2.2130 2.8294 0.9439 9 Li :pz 0.0633 1.3356 0.0848 -0.4279 -0.2953 10 Li :dxx 0.0558 0.1360 -0.4270 0.1023 0.3937 11 Li :dyy 0.0558 0.1360 -0.4270 0.1023 0.3937 12 Li :dzz -0.0487 0.0659 2.9392 -1.7556 0.1818 13 Li :dxx -0.5277 -0.0724 -3.3279 0.4081 -3.5921 14 Li :dyy -0.5277 -0.0724 -3.3279 0.4081 -3.5921 15 Li :dzz 0.6984 -0.7107 -8.4050 6.5793 1.0776 16 Li :dxx 10.5693 -4.2998 -13.0939 -8.6018 7.4302 17 Li :dyy 10.5693 -4.2998 -13.0939 -8.6018 7.4302 18 Li :dzz 9.3192 -6.1356 -15.7179 -7.8299 5.9993 19 Li :fxxz -0.0743 0.0647 -1.1225 0.1911 -0.3877 20 Li :fyyz -0.0743 0.0647 -1.1225 0.1911 -0.3877 21 Li :fzzz -0.0031 0.0938 -0.3266 -0.0230 -0.1293 22 Li :fxxz -0.2330 0.2402 -2.7169 0.8244 -0.8857 23 Li :fyyz -0.2330 0.2402 -2.7169 0.8244 -0.8857 24 Li :fzzz -0.2658 -0.0809 -2.9905 0.8997 -0.9474 25 Li :g500 0.0426 0.0250 -0.0262 0.0254 0.1922 26 Li :g500 0.0852 0.0501 -0.0524 0.0508 0.3844 27 Li :g500 0.0025 0.0533 0.5058 -0.4675 0.0932 28 Li :g500 0.0426 0.0250 -0.0262 0.0254 0.1922 29 Li :g500 0.0025 0.0533 0.5058 -0.4675 0.0932 30 Li :g500 -0.0331 0.0126 0.6051 -0.5158 -0.0705 31 H :s 0.0380 0.2397 0.2078 0.2686 0.2853 32 H :s -0.0316 -0.1893 -0.2188 -0.1565 -0.1430 33 H :s -1.3075 2.3836 -17.9661 5.2470 -5.9353 34 H :s 4.3304 15.4651 33.0809 -19.7619 3.3016 35 H :pz -0.0287 -0.0424 -0.3082 -0.0707 -0.1584 36 H :pz 0.1147 0.1470 1.2915 0.2181 0.6346 37 H :pz 0.1465 -0.5030 2.9629 -0.7099 0.9751 41 H :dxx 0.0004 -0.0437 0.0311 -0.0353 0.0031 42 H :dyy 0.0004 -0.0437 0.0311 -0.0353 0.0031 43 H :dzz -0.0027 -0.0080 -0.1221 -0.0221 -0.0450 44 H :fxxz -0.0101 -0.0150 -0.1064 -0.0265 -0.0554 45 H :fyyz -0.0101 -0.0150 -0.1064 -0.0265 -0.0554 46 H :fzzz -0.0099 -0.0164 -0.1069 -0.0274 -0.0566 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0178 -0.0669 -0.0245 0.1069 -0.0202 0.0000 0.0381 2 Li :px 0.0591 0.0434 -0.1310 0.9462 0.4723 0.0000 0.4825 3 Li :px -0.5420 -2.1719 -0.3209 -2.8578 0.1561 -0.0000 0.1561 4 Li :px 1.2688 1.3082 0.1251 0.9737 -0.0374 0.0000 -0.0437 5 Li :dxz -0.1154 0.0310 -0.8561 -0.1383 1.7095 0.0000 -0.9521 6 Li :dxz 0.3748 -0.4280 3.7024 -0.2790 -7.3722 0.0000 4.6955 7 Li :dxz -0.1743 0.3257 -1.7850 0.0416 1.5239 0.0000 -0.9847 8 Li :fxxx -0.0017 -0.0127 0.0106 -0.0291 0.0339 0.0829 0.0761 9 Li :fxyy -0.0017 -0.0127 0.0106 -0.0291 0.0339 -0.2487 0.0761 10 Li :fxzz -0.0261 -0.0604 -0.0451 -0.1736 -0.0641 0.0000 -0.1698 11 Li :fxxx 0.0356 0.0932 0.0006 0.2619 -0.1999 -0.2636 -0.2487 12 Li :fxyy 0.0356 0.0932 0.0006 0.2619 -0.1999 0.7908 -0.2487 13 Li :fxzz 0.0356 0.0795 0.0874 0.2783 0.5227 0.0000 0.6437 14 Li :g500 -0.0301 0.0315 -0.2805 0.0124 0.5951 0.0069 -0.3036 15 Li :g500 -0.0301 0.0315 -0.2805 0.0124 0.5951 -0.0206 -0.3036 16 Li :g500 -0.0376 0.0155 -0.2901 -0.0299 0.6227 0.0000 -0.3069 17 H :px -0.0017 -0.0007 -0.0393 -0.0156 -0.2556 0.0000 -0.3728 18 H :px 0.0086 -0.0075 0.1333 0.0706 0.9605 0.0000 1.4271 19 H :px 0.0905 0.1798 0.0332 0.4917 -0.8708 -0.0000 -0.8105 21 H :dxz -0.0051 -0.0124 0.0000 -0.0359 -0.0245 0.0000 -0.0216 22 H :fxxx -0.0009 0.0002 -0.0146 -0.0067 -0.0930 -0.0010 -0.1400 23 H :fxyy -0.0009 0.0002 -0.0146 -0.0067 -0.0930 0.0030 -0.1400 24 H :fxzz -0.0011 -0.0005 -0.0147 -0.0081 -0.0944 -0.0000 -0.1388 Orbital 8 9 10 1 Li :px 0.3201 0.0149 0.0208 2 Li :px 1.5176 1.0710 2.0424 3 Li :px 2.4380 0.0932 0.1246 4 Li :px -0.6495 -0.0163 -0.0262 5 Li :dxz 0.4962 3.4130 0.4873 6 Li :dxz -0.4589 -11.9744 -0.9565 7 Li :dxz 0.0665 1.4757 0.0672 8 Li :fxxx 0.0547 -0.0429 0.0641 9 Li :fxyy 0.0547 -0.0429 0.0641 10 Li :fxzz 0.4227 0.0645 -0.1985 11 Li :fxxx -0.6189 -0.1152 -0.2713 12 Li :fxyy -0.6189 -0.1152 -0.2713 13 Li :fxzz -0.6657 -0.0406 0.2233 14 Li :g500 0.0326 1.1147 0.3696 15 Li :g500 0.0326 1.1147 0.3696 16 Li :g500 0.1453 1.2204 0.0076 17 H :px 0.0557 -0.0257 -1.1051 18 H :px -0.1786 0.1651 4.1388 19 H :px -1.1575 -0.8845 -2.8134 20 H :dxz -0.0121 0.0033 -0.0135 21 H :dxz 0.0726 -0.0336 0.0746 22 H :fxxx 0.0196 -0.0102 -0.4045 23 H :fxyy 0.0196 -0.0102 -0.4045 24 H :fxzz 0.0234 -0.0071 -0.4088 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0178 -0.0669 -0.0245 0.1069 -0.0202 0.0000 0.0381 2 Li :py 0.0591 0.0434 -0.1310 0.9462 0.4723 0.0000 0.4825 3 Li :py -0.5420 -2.1719 -0.3209 -2.8578 0.1561 -0.0000 0.1561 4 Li :py 1.2688 1.3082 0.1251 0.9737 -0.0374 0.0000 -0.0437 5 Li :dyz -0.1154 0.0310 -0.8561 -0.1383 1.7095 0.0000 -0.9521 6 Li :dyz 0.3748 -0.4280 3.7024 -0.2790 -7.3722 -0.0000 4.6955 7 Li :dyz -0.1743 0.3257 -1.7850 0.0416 1.5239 0.0000 -0.9847 8 Li :fxxy -0.0017 -0.0127 0.0106 -0.0291 0.0339 -0.2487 0.0761 9 Li :fyyy -0.0017 -0.0127 0.0106 -0.0291 0.0339 0.0829 0.0761 10 Li :fyzz -0.0261 -0.0604 -0.0451 -0.1736 -0.0641 -0.0000 -0.1698 11 Li :fxxy 0.0356 0.0932 0.0006 0.2619 -0.1999 0.7908 -0.2487 12 Li :fyyy 0.0356 0.0932 0.0006 0.2619 -0.1999 -0.2636 -0.2487 13 Li :fyzz 0.0356 0.0795 0.0874 0.2783 0.5227 0.0000 0.6437 14 Li :g500 -0.0301 0.0315 -0.2805 0.0124 0.5951 -0.0206 -0.3036 15 Li :g500 -0.0301 0.0315 -0.2805 0.0124 0.5951 0.0069 -0.3036 16 Li :g500 -0.0376 0.0155 -0.2901 -0.0299 0.6227 0.0000 -0.3069 17 H :py -0.0017 -0.0007 -0.0393 -0.0156 -0.2556 -0.0000 -0.3728 18 H :py 0.0086 -0.0075 0.1333 0.0706 0.9605 0.0000 1.4271 19 H :py 0.0905 0.1798 0.0332 0.4917 -0.8708 -0.0000 -0.8105 21 H :dyz -0.0051 -0.0124 0.0000 -0.0359 -0.0245 0.0000 -0.0216 22 H :fxxy -0.0009 0.0002 -0.0146 -0.0067 -0.0930 0.0030 -0.1400 23 H :fyyy -0.0009 0.0002 -0.0146 -0.0067 -0.0930 -0.0010 -0.1400 24 H :fyzz -0.0011 -0.0005 -0.0147 -0.0081 -0.0944 -0.0000 -0.1388 Orbital 8 9 10 1 Li :py 0.3201 0.0149 0.0208 2 Li :py 1.5176 1.0710 2.0424 3 Li :py 2.4380 0.0932 0.1246 4 Li :py -0.6495 -0.0163 -0.0262 5 Li :dyz 0.4962 3.4130 0.4873 6 Li :dyz -0.4589 -11.9744 -0.9565 7 Li :dyz 0.0665 1.4757 0.0672 8 Li :fxxy 0.0547 -0.0429 0.0641 9 Li :fyyy 0.0547 -0.0429 0.0641 10 Li :fyzz 0.4227 0.0645 -0.1985 11 Li :fxxy -0.6189 -0.1152 -0.2713 12 Li :fyyy -0.6189 -0.1152 -0.2713 13 Li :fyzz -0.6657 -0.0406 0.2233 14 Li :g500 0.0326 1.1147 0.3696 15 Li :g500 0.0326 1.1147 0.3696 16 Li :g500 0.1453 1.2204 0.0076 17 H :py 0.0557 -0.0257 -1.1051 18 H :py -0.1786 0.1651 4.1388 19 H :py -1.1575 -0.8845 -2.8134 20 H :dyz -0.0121 0.0033 -0.0135 21 H :dyz 0.0726 -0.0336 0.0746 22 H :fxxy 0.0196 -0.0102 -0.4045 23 H :fyyy 0.0196 -0.0102 -0.4045 24 H :fyzz 0.0234 -0.0071 -0.4088 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8249 -1.6396 -0.9329 3.0758 0.0700 -0.0000 0.3147 2 Li :dxy 3.6975 7.6411 4.2276 -11.4875 0.1849 0.0000 -0.7977 3 Li :dxy -1.8247 -1.6121 -0.8264 1.4348 -0.0206 -0.0000 0.0867 4 Li :fxyz -0.0288 0.2105 -0.4244 -0.1529 0.0985 0.0000 1.7060 5 Li :fxyz 0.0818 -0.6619 1.1403 0.0844 0.0374 -0.0000 -1.0549 6 Li :g500 -0.2811 -0.5807 -0.3081 1.0748 -0.1370 0.2887 0.0664 7 Li :g500 -0.2811 -0.5807 -0.3081 1.0748 -0.1370 -0.2887 0.0664 8 Li :g500 -0.2824 -0.5536 -0.3678 1.0742 0.6893 -0.0000 0.1315 9 H :dxy -0.0009 0.0043 -0.0090 0.0007 0.0354 0.0000 0.0263 10 H :dxy 0.0035 -0.0330 0.0712 0.0127 -0.2497 0.0000 -0.1808 11 H :fxyz 0.0002 0.0052 -0.0077 -0.0061 0.0041 -0.0000 0.0173 Orbital 8 9 10 1 Li :dxy -0.8091 0.6893 0.0832 2 Li :dxy 9.9049 0.0523 1.3729 3 Li :dxy -0.9556 -0.0008 -0.1257 4 Li :fxyz -0.0001 1.0334 0.2090 5 Li :fxyz -0.0032 -0.3754 -0.1411 6 Li :g500 -1.0945 -0.0686 -0.1584 7 Li :g500 -1.0945 -0.0686 -0.1584 8 Li :g500 -1.0987 0.3169 -0.1757 9 H :dxy -0.0002 0.1648 -0.0855 10 H :dxy -0.0070 -1.6862 -0.1049 11 H :fxyz 0.0138 0.0078 1.0335 Total CPU time used in SIRIUS : 1.43 seconds Total wall time used in SIRIUS : 0.45 seconds Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare101 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 -2.4333 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 : -7.8941384629580567 Iter. 1: Coupled cluster CC2 energy : -7.8941363147710879 Iter. 2: Coupled cluster CC2 energy : -7.8941940111375208 Iter. 3: Coupled cluster CC2 energy : -7.8941958778174115 Iter. 4: Coupled cluster CC2 energy : -7.8941948860221087 Iter. 5: Coupled cluster CC2 energy : -7.8941951691624181 Iter. 6: Coupled cluster CC2 energy : -7.8941952063896670 Iter. 7: Coupled cluster CC2 energy : -7.8941951974982336 CC2 energy converged to within 0.10D-07 is -7.894195197498 Final 2-norm of the CC vector function: 1.59924031D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8633986983 Total MP2 energy: -7.8941384630 Total CC2 energy: -7.8941951975 +--------------------------------------------+ ! 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 0.1515406414 4.1236306160 2 0.2407491277 6.5511170118 3 0.2565603487 6.9813622228 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.742654556120462 @@ 1 2 -7.653446069808309 @@ 1 3 -7.637634848750658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4812 % Double Excitation Contribution : 3.5188 % ||T1||/||T2|| : 5.2363 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 | | 0.809329 | | 1 1 | 3 1 | 3 | | 0.502921 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059536 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.039343 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.080207 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.061474 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.059179 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.047275 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.037805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.196450 Printed all double excitations greater than 0.037517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5869 % Double Excitation Contribution : 4.4131 % ||T1||/||T2|| : 4.6540 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 | | -0.209973 | | 1 1 | 2 1 | 2 | | 0.881294 | | 1 1 | 3 1 | 3 | | 0.224485 | | 1 1 | 6 1 | 6 | | 0.222297 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081951 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.060965 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.082585 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.080532 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.064928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195537 Printed all double excitations greater than 0.042015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9505 % Double Excitation Contribution : 4.0495 % ||T1||/||T2|| : 4.8677 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 | | -0.506792 | | 1 1 | 2 1 | 2 | | -0.324114 | | 1 1 | 3 1 | 3 | | 0.719835 | | 1 1 | 7 1 | 7 | | -0.223019 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.051533 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.053356 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.044781 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.064173 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.045537 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.062122 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.066231 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.046658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195909 Printed all double excitations greater than 0.040247 -------------------------- 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 0.1324735244 3.6047879699 2 0.2239576559 6.0941978201 3 0.2522581332 6.8642929823 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.761721673104717 @@ 1 2 -7.670237541647291 @@ 1 3 -7.641937064307412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5172 % Double Excitation Contribution (+/-): 0.0000 % / 0.4828 % ||T1||/||T2|| : 14.3564 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 | | 0.766183 | | 1 1 | 3 1 | 3 | | 0.523926 | | 1 1 | 7 1 | 7 | | -0.238569 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.016898 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026257 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.021697 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.022025 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.017429 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.016579 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.014684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.199517 Printed all double excitations greater than 0.013897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2421 % Double Excitation Contribution (+/-): 0.0000 % / 0.7579 % ||T1||/||T2|| : 11.4431 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 | | 0.836218 | | 1 1 | 4 1 | 4 | | 0.310195 | | 1 1 | 6 1 | 6 | | 0.238328 | | 1 1 | 7 1 | 7 | | 0.262518 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035489 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.025411 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.027654 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.029381 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.029301 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.019661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.199241 Printed all double excitations greater than 0.017411 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8567 % Double Excitation Contribution (+/-): 0.0000 % / 1.1433 % ||T1||/||T2|| : 9.2987 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 | | -0.604520 | | 1 1 | 3 1 | 3 | | 0.710933 | | 1 1 | 6 1 | 6 | | 0.220653 | | 1 1 | 7 1 | 7 | | -0.217941 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.050859 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.032201 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035342 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.024795 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.025041 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.029798 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.022818 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.024013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021385 ******************************************************************************* -------------------------- 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 0.1904223943 5.1816569337 2 0.2700300690 7.3478919553 3 0.3184525159 8.6655337630 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.703772803191424 @@ 2 2 -7.624165128518331 @@ 2 3 -7.575742681589142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6739 % Double Excitation Contribution : 4.3261 % ||T1||/||T2|| : 4.7027 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 | | 0.734219 | | 2 1 | 2 1 | 2 | | -0.590651 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061967 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.045499 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.048872 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.066173 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.058171 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.049311 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.047939 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.048403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.195626 Printed all double excitations greater than 0.041599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5303 % Double Excitation Contribution : 4.4697 % ||T1||/||T2|| : 4.6231 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 | | 0.634089 | | 2 1 | 2 1 | 2 | | 0.686381 | | 2 1 | 4 1 | 4 | | -0.272628 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.058864 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.055370 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063797 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.059269 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.050488 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.050326 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.048169 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.054874 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.054232 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.044301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.195479 Printed all double excitations greater than 0.042283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8132 % Double Excitation Contribution : 4.1868 % ||T1||/||T2|| : 4.7838 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 | | 0.949556 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.061021 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.059845 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.049461 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.078555 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.083314 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.066307 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.048525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.195768 Printed all double excitations greater than 0.040923 ******************************************************************************* -------------------------- 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 0.1665783136 4.5328264921 2 0.2613772162 7.1124358527 3 0.3096263497 8.4253615630 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.727616883910225 @@ 2 2 -7.632817981337483 @@ 2 3 -7.584568847807752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4869 % Double Excitation Contribution (+/-): 0.0000 % / 0.5131 % ||T1||/||T2|| : 13.9244 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 | | -0.618986 | | 2 1 | 2 1 | 2 | | 0.643267 | | 2 1 | 3 1 | 3 | | 0.298594 | | 2 1 | 4 1 | 4 | | -0.288273 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.017942 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015518 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.014841 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.021325 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.021103 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.018566 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.016475 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016359 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.014776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199486 Printed all double excitations greater than 0.014326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9169 % Double Excitation Contribution (+/-): 0.0000 % / 1.0831 % ||T1||/||T2|| : 9.5564 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 | | 0.771247 | | 2 1 | 2 1 | 2 | | 0.510112 | | 2 1 | 4 1 | 4 | | -0.288991 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033385 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.027359 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028362 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037578 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037042 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.020815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1327 % Double Excitation Contribution (+/-): 0.0000 % / 0.8673 % ||T1||/||T2|| : 10.6909 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 | | -0.391304 | | 2 1 | 3 1 | 3 | | 0.892402 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.020074 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.018995 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.030980 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.021718 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.025393 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.031919 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.029617 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.029271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018626 ******************************************************************************* -------------------------- 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 0.1904223943 5.1816569337 2 0.2700300690 7.3478919553 3 0.3184525159 8.6655337630 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.703772803191425 @@ 3 2 -7.624165128518333 @@ 3 3 -7.575742681589097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6739 % Double Excitation Contribution : 4.3261 % ||T1||/||T2|| : 4.7027 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 | | 0.734219 | | 3 1 | 2 1 | 2 | | -0.590651 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061967 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.045499 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.048872 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.066173 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.058171 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.049311 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.047939 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.048403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.195626 Printed all double excitations greater than 0.041599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5303 % Double Excitation Contribution : 4.4697 % ||T1||/||T2|| : 4.6231 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 | | 0.634089 | | 3 1 | 2 1 | 2 | | 0.686381 | | 3 1 | 4 1 | 4 | | -0.272628 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.058864 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.055370 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063797 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.059269 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.050488 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.050326 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.048169 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.054874 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.054232 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.044301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.195479 Printed all double excitations greater than 0.042283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8132 % Double Excitation Contribution : 4.1868 % ||T1||/||T2|| : 4.7838 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 | | 0.949556 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.061021 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.059845 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.049461 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.078555 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.083314 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.066307 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.048525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.195768 Printed all double excitations greater than 0.040923 ******************************************************************************* -------------------------- 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 0.1665783136 4.5328264921 2 0.2613772162 7.1124358527 3 0.3096263497 8.4253615630 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.727616883910228 @@ 3 2 -7.632817981337481 @@ 3 3 -7.584568847807720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4869 % Double Excitation Contribution (+/-): 0.0000 % / 0.5131 % ||T1||/||T2|| : 13.9244 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 | | -0.618986 | | 3 1 | 2 1 | 2 | | 0.643267 | | 3 1 | 3 1 | 3 | | 0.298594 | | 3 1 | 4 1 | 4 | | -0.288273 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.017942 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015518 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.014841 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.021325 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.021103 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.018566 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.016475 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016359 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.014776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199486 Printed all double excitations greater than 0.014326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9169 % Double Excitation Contribution (+/-): 0.0000 % / 1.0831 % ||T1||/||T2|| : 9.5564 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 | | 0.771247 | | 3 1 | 2 1 | 2 | | 0.510112 | | 3 1 | 4 1 | 4 | | -0.288991 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033385 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.027359 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028362 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037578 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037042 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.020815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1327 % Double Excitation Contribution (+/-): 0.0000 % / 0.8673 % ||T1||/||T2|| : 10.6909 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 | | -0.391304 | | 3 1 | 3 1 | 3 | | 0.892402 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.020074 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.018995 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.030980 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.021718 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.025393 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.031919 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.029617 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.029271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018626 ******************************************************************************* -------------------------- 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 0.3147106270 8.5637117856 2 0.5733508963 15.6016715268 3 0.5962974633 16.2260793784 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.579484570523775 @@ 4 2 -7.320844301181878 @@ 4 3 -7.297897734156766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5550 % Double Excitation Contribution : 4.4450 % ||T1||/||T2|| : 4.6365 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 | | 0.966088 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.075277 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.058065 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.060195 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.086024 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.074585 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.065110 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.043389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.195504 Printed all double excitations greater than 0.042167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1652 % Double Excitation Contribution : 4.8348 % ||T1||/||T2|| : 4.4366 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 | | 0.798607 | | 4 1 | 3 1 | 3 | | 0.532920 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.045114 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.056399 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.048717 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.061066 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.056165 | | 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.046436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.195105 Printed all double excitations greater than 0.043976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7318 % Double Excitation Contribution : 4.2682 % ||T1||/||T2|| : 4.7359 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 | | -0.551135 | | 4 1 | 3 1 | 3 | | 0.804273 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.043846 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.043566 | | 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.046103 | | 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.058151 | | 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | 0.058701 | | 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | 0.049828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195685 Printed all double excitations greater than 0.041319 ******************************************************************************* -------------------------- 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 0.3155816361 8.5874131487 2 0.5728027604 15.5867559910 3 0.5954794455 16.2038199816 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.578613561427424 @@ 4 2 -7.321392437051535 @@ 4 3 -7.298715751964126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0982 % Double Excitation Contribution (+/-): 0.0000 % / 0.9018 % ||T1||/||T2|| : 10.4827 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 | | 0.982768 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.033486 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.027117 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.027525 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.037893 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.037207 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.031826 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.021786 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.020755 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.020003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2093 % Double Excitation Contribution (+/-): 0.0000 % / 0.7907 % ||T1||/||T2|| : 11.2015 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 | | -0.755339 | | 4 1 | 3 1 | 3 | | -0.623112 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.024031 | | 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | 0.018270 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.019663 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.027346 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.024511 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.021230 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.018974 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.017969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199208 Printed all double excitations greater than 0.017784 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1978 % Double Excitation Contribution (+/-): 0.0000 % / 0.8022 % ||T1||/||T2|| : 11.1198 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 | | -0.634714 | | 4 1 | 3 1 | 3 | | 0.763235 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.021969 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.018065 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.025093 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.022763 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.019640 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.022074 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.018585 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.024255 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.023997 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.022242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199196 Printed all double excitations greater than 0.017914 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 : -7.8941951974982336 Iter. 1: Coupled cluster CCSD energy : -7.8992476810970338 Iter. 2: Coupled cluster CCSD energy : -7.9020868595650162 Iter. 3: Coupled cluster CCSD energy : -7.9021630694599319 Iter. 4: Coupled cluster CCSD energy : -7.9022040742092727 Iter. 5: Coupled cluster CCSD energy : -7.9022125620076213 Iter. 6: Coupled cluster CCSD energy : -7.9022121438884714 Iter. 7: Coupled cluster CCSD energy : -7.9022127866979401 Iter. 8: Coupled cluster CCSD energy : -7.9022139549009109 Iter. 9: Coupled cluster CCSD energy : -7.9022138586952702 Iter. 10: Coupled cluster CCSD energy : -7.9022138217893678 Iter. 11: Coupled cluster CCSD energy : -7.9022138128185757 CCSD energy converged to within 0.10D-07 is -7.902213812819 Final 2-norm of the CC vector function: 1.59873385D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8633986983 Total RSTAR energy: -7.8941951975 Total CCSD energy: -7.9022138128 +--------------------------------------------+ ! 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 0.1425184606 3.8781245881 2 0.2330237589 6.3408990348 3 0.2505579711 6.8180292179 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.759695352228027 @@ 1 2 -7.669190053869263 @@ 1 3 -7.651655841738818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4302 % Double Excitation Contribution : 8.5698 % ||T1||/||T2|| : 3.2663 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 | | 0.783588 | | 1 1 | 3 1 | 3 | | 0.494695 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075813 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.115681 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085511 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101929 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.070561 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.069079 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.062134 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.062924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.191238 Printed all double excitations greater than 0.058548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0776 % Double Excitation Contribution : 8.9224 % ||T1||/||T2|| : 3.1950 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 | | 0.869822 | | 1 1 | 6 1 | 6 | | 0.222357 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.099258 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.064868 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.065398 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.105594 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.119983 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.095835 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061699 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.076819 | | 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.064658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.190869 Printed all double excitations greater than 0.059741 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1645 % Double Excitation Contribution : 7.8355 % ||T1||/||T2|| : 3.4297 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 | | -0.519964 | | 1 1 | 2 1 | 2 | | -0.270187 | | 1 1 | 3 1 | 3 | | 0.705376 | | 1 1 | 7 1 | 7 | | -0.220300 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.057303 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.059997 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.074041 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.062495 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.076698 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.103301 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.067343 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.060540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.192005 Printed all double excitations greater than 0.055984 -------------------------- 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 0.1295288677 3.5246597849 2 0.2189039360 5.9566791066 3 0.2468151528 6.7161819515 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.772684945131019 @@ 1 2 -7.683309876854776 @@ 1 3 -7.655398660025957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8027 % Double Excitation Contribution (+/-): 0.0000 % / 1.1973 % ||T1||/||T2|| : 9.0840 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 | | 0.772911 | | 1 1 | 3 1 | 3 | | 0.524000 | | 1 1 | 7 1 | 7 | | -0.221874 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023048 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035580 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.035296 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034503 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.026982 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.025204 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.028883 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.022194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2514 % Double Excitation Contribution (+/-): 0.0000 % / 1.7486 % ||T1||/||T2|| : 7.4960 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 | | 0.847272 | | 1 1 | 4 1 | 4 | | 0.302624 | | 1 1 | 6 1 | 6 | | 0.240702 | | 1 1 | 7 1 | 7 | | 0.255640 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045452 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040423 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034674 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.045697 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.040766 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.030134 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.035233 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.027764 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.031110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198244 Printed all double excitations greater than 0.026447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8282 % Double Excitation Contribution (+/-): 0.0000 % / 2.1718 % ||T1||/||T2|| : 6.7115 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 | | -0.599492 | | 1 1 | 3 1 | 3 | | 0.709195 | | 1 1 | 6 1 | 6 | | 0.214302 | | 1 1 | 7 1 | 7 | | -0.232586 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062489 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035497 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.051147 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034035 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.036302 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.032966 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.033961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197816 Printed all double excitations greater than 0.029474 ******************************************************************************* -------------------------- 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 0.1813658570 4.9352160173 2 0.2634795783 7.1696440360 3 0.3094362083 8.4201875522 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.720847955822507 @@ 2 2 -7.638734234539546 @@ 2 3 -7.592777604530093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7921 % Double Excitation Contribution : 9.2079 % ||T1||/||T2|| : 3.1401 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 | | 0.704155 | | 2 1 | 2 1 | 2 | | -0.583439 | | 2 1 | 3 1 | 3 | | -0.192746 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074204 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.067451 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078882 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089521 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070520 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065744 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.067286 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.071771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.190570 Printed all double excitations greater than 0.060689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4156 % Double Excitation Contribution : 8.5844 % ||T1||/||T2|| : 3.2633 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 | | 0.635982 | | 2 1 | 2 1 | 2 | | 0.655823 | | 2 1 | 4 1 | 4 | | -0.267520 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062976 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.070324 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.083846 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070690 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066301 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064852 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069912 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.080873 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.062112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.191223 Printed all double excitations greater than 0.058598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0569 % Double Excitation Contribution : 8.9431 % ||T1||/||T2|| : 3.1909 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 | | 0.920699 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.087949 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.072342 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.081090 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.102666 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125561 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.098786 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068379 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.085500 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.063934 | | 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.071319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.190848 Printed all double excitations greater than 0.059810 ******************************************************************************* -------------------------- 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 0.1614479793 4.3932229954 2 0.2559353433 6.9643549583 3 0.3017154614 8.2100953425 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.740765833491130 @@ 2 2 -7.646278469559654 @@ 2 3 -7.600498351410839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4442 % Double Excitation Contribution (+/-): 0.0000 % / 1.5558 % ||T1||/||T2|| : 7.9546 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 | | -0.624643 | | 2 1 | 2 1 | 2 | | 0.639532 | | 2 1 | 3 1 | 3 | | 0.291536 | | 2 1 | 4 1 | 4 | | -0.278451 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027972 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.025527 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030895 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035979 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.029376 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025615 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.028487 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032374 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.026053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198438 Printed all double excitations greater than 0.024946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8799 % Double Excitation Contribution (+/-): 0.0000 % / 2.1201 % ||T1||/||T2|| : 6.7948 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 | | 0.756904 | | 2 1 | 2 1 | 2 | | 0.522078 | | 2 1 | 4 1 | 4 | | -0.293968 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038614 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036556 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042586 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.051461 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042053 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.030738 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034829 | | 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.030776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.197869 Printed all double excitations greater than 0.029121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8851 % Double Excitation Contribution (+/-): 0.0000 % / 2.1149 % ||T1||/||T2|| : 6.8032 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 | | -0.367985 | | 2 1 | 3 1 | 3 | | 0.894982 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.045128 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.029417 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041078 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.044767 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.052250 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.044585 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032563 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034999 | | 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.032491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197874 Printed all double excitations greater than 0.029086 ******************************************************************************* -------------------------- 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 0.1813658570 4.9352160173 2 0.2634795783 7.1696440360 3 0.3094362083 8.4201875522 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.720847955822506 @@ 3 2 -7.638734234539548 @@ 3 3 -7.592777604530097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7921 % Double Excitation Contribution : 9.2079 % ||T1||/||T2|| : 3.1401 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 | | 0.704155 | | 3 1 | 2 1 | 2 | | -0.583439 | | 3 1 | 3 1 | 3 | | -0.192746 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074204 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.067451 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078882 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089521 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070520 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065744 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.067286 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.071771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.190570 Printed all double excitations greater than 0.060689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4156 % Double Excitation Contribution : 8.5844 % ||T1||/||T2|| : 3.2633 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 | | 0.635982 | | 3 1 | 2 1 | 2 | | 0.655823 | | 3 1 | 4 1 | 4 | | -0.267520 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062976 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.070324 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.083846 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070690 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066301 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064852 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069912 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.080873 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.062112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.191223 Printed all double excitations greater than 0.058598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0569 % Double Excitation Contribution : 8.9431 % ||T1||/||T2|| : 3.1909 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 | | 0.920699 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.087949 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.072342 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.081090 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.102666 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125561 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.098786 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068379 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.085500 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.063934 | | 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.071319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.190848 Printed all double excitations greater than 0.059810 ******************************************************************************* -------------------------- 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 0.1614479793 4.3932229954 2 0.2559353433 6.9643549583 3 0.3017154614 8.2100953425 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.740765833491130 @@ 3 2 -7.646278469559654 @@ 3 3 -7.600498351410843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4442 % Double Excitation Contribution (+/-): 0.0000 % / 1.5558 % ||T1||/||T2|| : 7.9546 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 | | -0.624643 | | 3 1 | 2 1 | 2 | | 0.639532 | | 3 1 | 3 1 | 3 | | 0.291536 | | 3 1 | 4 1 | 4 | | -0.278451 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027972 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.025527 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030895 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035979 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.029376 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025615 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.028487 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032374 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.026053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198438 Printed all double excitations greater than 0.024946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8799 % Double Excitation Contribution (+/-): 0.0000 % / 2.1201 % ||T1||/||T2|| : 6.7948 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 | | 0.756904 | | 3 1 | 2 1 | 2 | | 0.522078 | | 3 1 | 4 1 | 4 | | -0.293968 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038614 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036556 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042586 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.051461 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042053 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.030738 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034829 | | 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.030776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.197869 Printed all double excitations greater than 0.029121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8851 % Double Excitation Contribution (+/-): 0.0000 % / 2.1149 % ||T1||/||T2|| : 6.8032 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 | | -0.367985 | | 3 1 | 3 1 | 3 | | 0.894982 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.045128 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.029417 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041078 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.044767 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.052250 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.044585 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032563 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034999 | | 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.032491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197874 Printed all double excitations greater than 0.029086 ******************************************************************************* -------------------------- 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 0.3068875563 8.3508352030 2 0.5490529184 14.9404899130 3 0.5825573501 15.8521918784 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.595326256547102 @@ 4 2 -7.353160894463702 @@ 4 3 -7.319656462702245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1245 % Double Excitation Contribution : 8.8755 % ||T1||/||T2|| : 3.2042 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 | | 0.942663 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093956 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.068583 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.085719 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.102772 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118450 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.095601 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.074147 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.078462 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.059645 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.073701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.190918 Printed all double excitations greater than 0.059584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.0721 % Double Excitation Contribution : 38.9279 % ||T1||/||T2|| : 1.2525 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 | | 0.498964 | | 4 1 | 3 1 | 3 | | 0.575380 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153913 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.153913 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.222340 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.151539 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.146455 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.151539 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.146455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8750 Printed all single excitations greater than 0.156297 Printed all double excitations greater than 0.124784 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6512 % Double Excitation Contribution : 17.3488 % ||T1||/||T2|| : 2.1827 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 | | -0.804150 | | 4 1 | 3 1 | 3 | | 0.419241 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090710 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.090710 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.098408 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.086367 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.086367 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.088757 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.093191 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.102675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.181825 Printed all double excitations greater than 0.083304 ******************************************************************************* -------------------------- 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 0.3068034065 8.3485453717 2 0.5642602293 15.3543018945 3 0.5856987969 15.9376749936 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.595410406301514 @@ 4 2 -7.337953583495689 @@ 4 3 -7.316515015922766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7867 % Double Excitation Contribution (+/-): 0.0000 % / 2.2133 % ||T1||/||T2|| : 6.6470 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 | | 0.975906 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047997 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.035043 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.043959 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.052157 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.061042 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.049198 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038333 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.040360 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.030789 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.038201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197774 Printed all double excitations greater than 0.029754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9109 % Double Excitation Contribution (+/-): 0.0000 % / 2.0891 % ||T1||/||T2|| : 6.8460 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 | | -0.754079 | | 4 1 | 3 1 | 3 | | -0.613905 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.036381 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.033088 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.039387 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043952 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.034650 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.029981 | | 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029406 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.030313 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.034967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197900 Printed all double excitations greater than 0.028908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7633 % Double Excitation Contribution (+/-): 0.0000 % / 2.2367 % ||T1||/||T2|| : 6.6113 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 | | -0.624785 | | 4 1 | 3 1 | 3 | | 0.761767 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.030638 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033963 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.037841 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.030631 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.036428 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.033223 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.038478 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.046079 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.037523 | | 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | 0.030520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197751 Printed all double excitations greater than 0.029911 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 : -7.9022138128185757 Iter. 1: Coupled cluster CC3 energy : -7.9022138228167425 CC3 energy converged to within 0.10D-07 is -7.902213822817 Final 2-norm of the CC vector function: 4.55823441D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8633986983 Total RSTAR energy: -7.9022138128 Total CC3 energy: -7.9022138228 +--------------------------------------------+ ! 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= 0.250558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1425184729 3.8781249236 2 0.2330237553 6.3408989348 3 0.2505579787 6.8180294247 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.759695349899674 @@ 1 2 -7.669190067544109 @@ 1 3 -7.651655844139165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4302 % Double Excitation Contribution : 8.5698 % ||T1||/||T2|| : 3.2663 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 | | 0.783588 | | 1 1 | 3 1 | 3 | | 0.494695 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075813 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.115681 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085511 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101929 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.070561 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.069079 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.062134 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.062924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.191238 Printed all double excitations greater than 0.058548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0776 % Double Excitation Contribution : 8.9224 % ||T1||/||T2|| : 3.1950 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 | | 0.869822 | | 1 1 | 6 1 | 6 | | 0.222357 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.099258 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.064868 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.065398 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.105594 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.119983 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.095835 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061699 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.076819 | | 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.064658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.190869 Printed all double excitations greater than 0.059741 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1645 % Double Excitation Contribution : 7.8355 % ||T1||/||T2|| : 3.4297 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 | | -0.519964 | | 1 1 | 2 1 | 2 | | -0.270187 | | 1 1 | 3 1 | 3 | | 0.705377 | | 1 1 | 7 1 | 7 | | -0.220300 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.057303 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.059997 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.074041 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.062495 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.076698 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.103301 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.067343 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.060540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.192005 Printed all double excitations greater than 0.055984 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= 0.250558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142518 3.878125 2 0.233024 6.340899 3 0.250558 6.818029 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 -7.651655844139055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4302 % Double Excitation Contribution : 8.5698 % ||T1||/||T2|| : 3.2663 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 | | 0.783588 | | 1 1 | 3 1 | 3 | | 0.494695 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075813 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.115681 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085511 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101929 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.070561 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.069079 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.062134 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.062924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.191238 Printed all double excitations greater than 0.058548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0776 % Double Excitation Contribution : 8.9224 % ||T1||/||T2|| : 3.1950 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 | | 0.869822 | | 1 1 | 6 1 | 6 | | 0.222357 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.099258 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.064868 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.065398 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.105594 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.119983 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.095835 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061699 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.076819 | | 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.064658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.190869 Printed all double excitations greater than 0.059741 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1645 % Double Excitation Contribution : 7.8355 % ||T1||/||T2|| : 3.4297 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 | | -0.519964 | | 1 1 | 2 1 | 2 | | -0.270187 | | 1 1 | 3 1 | 3 | | 0.705377 | | 1 1 | 7 1 | 7 | | -0.220300 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.057303 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.059997 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.074041 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.062495 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.076698 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.103301 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.067343 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.060540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.192005 Printed all double excitations greater than 0.055984 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= 0.233024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142518 3.878125 2 0.233024 6.340899 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 -7.669190067544548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4302 % Double Excitation Contribution : 8.5698 % ||T1||/||T2|| : 3.2663 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 | | 0.783588 | | 1 1 | 3 1 | 3 | | 0.494695 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075813 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.115681 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085511 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101929 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.070561 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.069079 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.062134 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.062924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.191238 Printed all double excitations greater than 0.058548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0776 % Double Excitation Contribution : 8.9224 % ||T1||/||T2|| : 3.1950 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 | | 0.869822 | | 1 1 | 6 1 | 6 | | 0.222357 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.099258 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.064868 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.065398 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.105594 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.119983 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.095835 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061699 | | 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.076819 | | 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.064658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.190869 Printed all double excitations greater than 0.059741 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142518 3.878125 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 -7.759695349899655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4302 % Double Excitation Contribution : 8.5698 % ||T1||/||T2|| : 3.2663 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 | | 0.783588 | | 1 1 | 3 1 | 3 | | 0.494695 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075813 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.115681 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085511 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101929 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.070561 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.069079 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.062134 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.062924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.191238 Printed all double excitations greater than 0.058548 -------------------------- 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= 0.246815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1295288602 3.5246595823 2 0.2189039489 5.9566794593 3 0.2468151550 6.7161820108 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.772684962574369 @@ 1 2 -7.683309873889496 @@ 1 3 -7.655398667843455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8027 % Double Excitation Contribution (+/-): 0.0000 % / 1.1973 % ||T1||/||T2|| : 9.0840 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 | | 0.772911 | | 1 1 | 3 1 | 3 | | 0.524000 | | 1 1 | 7 1 | 7 | | -0.221874 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023048 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035580 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.035296 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034503 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.026982 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.025204 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.028883 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.022194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2514 % Double Excitation Contribution (+/-): 0.0000 % / 1.7486 % ||T1||/||T2|| : 7.4960 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 | | 0.847272 | | 1 1 | 4 1 | 4 | | 0.302624 | | 1 1 | 6 1 | 6 | | 0.240702 | | 1 1 | 7 1 | 7 | | 0.255640 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045452 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040423 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034674 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.045697 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.040766 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.030134 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.035233 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.027764 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.031110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198244 Printed all double excitations greater than 0.026447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8282 % Double Excitation Contribution (+/-): 0.0000 % / 2.1718 % ||T1||/||T2|| : 6.7115 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 | | -0.599492 | | 1 1 | 3 1 | 3 | | 0.709195 | | 1 1 | 6 1 | 6 | | 0.214302 | | 1 1 | 7 1 | 7 | | -0.232586 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062489 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035497 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.051147 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034035 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.036302 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.032966 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.033961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197816 Printed all double excitations greater than 0.029474 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= 0.246815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129529 3.524660 2 0.218904 5.956679 3 0.246815 6.716182 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 -7.655398667843374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8027 % Double Excitation Contribution (+/-): 0.0000 % / 1.1973 % ||T1||/||T2|| : 9.0840 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 | | 0.772911 | | 1 1 | 3 1 | 3 | | 0.524000 | | 1 1 | 7 1 | 7 | | -0.221874 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023048 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035580 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.035296 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034503 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.026982 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.025204 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.028883 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.022194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2514 % Double Excitation Contribution (+/-): 0.0000 % / 1.7486 % ||T1||/||T2|| : 7.4960 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 | | 0.847272 | | 1 1 | 4 1 | 4 | | 0.302624 | | 1 1 | 6 1 | 6 | | 0.240702 | | 1 1 | 7 1 | 7 | | 0.255640 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045452 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040423 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034674 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.045697 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.040766 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.030134 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.035233 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.027764 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.031110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198244 Printed all double excitations greater than 0.026447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8282 % Double Excitation Contribution (+/-): 0.0000 % / 2.1718 % ||T1||/||T2|| : 6.7115 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 | | -0.599492 | | 1 1 | 3 1 | 3 | | 0.709195 | | 1 1 | 6 1 | 6 | | 0.214302 | | 1 1 | 7 1 | 7 | | -0.232586 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062489 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035497 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.051147 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034035 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.036302 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.032966 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.033961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197816 Printed all double excitations greater than 0.029474 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= 0.218904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129529 3.524660 2 0.218904 5.956679 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 -7.683309873889513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8027 % Double Excitation Contribution (+/-): 0.0000 % / 1.1973 % ||T1||/||T2|| : 9.0840 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 | | 0.772911 | | 1 1 | 3 1 | 3 | | 0.524000 | | 1 1 | 7 1 | 7 | | -0.221874 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023048 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035580 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.035296 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034503 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.026982 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.025204 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.028883 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.022194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2514 % Double Excitation Contribution (+/-): 0.0000 % / 1.7486 % ||T1||/||T2|| : 7.4960 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 | | 0.847272 | | 1 1 | 4 1 | 4 | | 0.302624 | | 1 1 | 6 1 | 6 | | 0.240702 | | 1 1 | 7 1 | 7 | | 0.255640 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045452 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040423 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034674 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.045697 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.040766 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.030134 | | 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.035233 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.027764 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.031110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198244 Printed all double excitations greater than 0.026447 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.129529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129529 3.524660 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 -7.772684962574369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8027 % Double Excitation Contribution (+/-): 0.0000 % / 1.1973 % ||T1||/||T2|| : 9.0840 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 | | 0.772911 | | 1 1 | 3 1 | 3 | | 0.524000 | | 1 1 | 7 1 | 7 | | -0.221874 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023048 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035580 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.035296 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034503 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.026982 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.025204 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.028883 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.022194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021885 ******************************************************************************* -------------------------- 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= 0.309436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1813658595 4.9352160858 2 0.2634795805 7.1696440976 3 0.3094362096 8.4201875888 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.720847963303954 @@ 2 2 -7.638734242273905 @@ 2 3 -7.592777613183143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7921 % Double Excitation Contribution : 9.2079 % ||T1||/||T2|| : 3.1401 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 | | 0.704155 | | 2 1 | 2 1 | 2 | | -0.583439 | | 2 1 | 3 1 | 3 | | -0.192746 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074204 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.067451 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078882 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089521 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070520 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065744 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.067286 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.071771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.190570 Printed all double excitations greater than 0.060689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4156 % Double Excitation Contribution : 8.5844 % ||T1||/||T2|| : 3.2633 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 | | 0.635982 | | 2 1 | 2 1 | 2 | | 0.655823 | | 2 1 | 4 1 | 4 | | -0.267520 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062976 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.070324 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.083846 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070690 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066301 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064852 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069912 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.080873 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.062112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.191223 Printed all double excitations greater than 0.058598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0569 % Double Excitation Contribution : 8.9431 % ||T1||/||T2|| : 3.1909 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 | | 0.920699 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.087949 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.072342 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.081090 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.102666 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125561 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.098786 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068379 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.085500 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.063934 | | 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.071319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.190848 Printed all double excitations greater than 0.059810 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= 0.309436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181366 4.935216 2 0.263480 7.169644 3 0.309436 8.420188 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 -7.592777613183141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7921 % Double Excitation Contribution : 9.2079 % ||T1||/||T2|| : 3.1401 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 | | 0.704155 | | 2 1 | 2 1 | 2 | | -0.583439 | | 2 1 | 3 1 | 3 | | -0.192746 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074204 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.067451 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078882 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089521 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070520 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065744 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.067286 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.071771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.190570 Printed all double excitations greater than 0.060689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4156 % Double Excitation Contribution : 8.5844 % ||T1||/||T2|| : 3.2633 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 | | 0.635982 | | 2 1 | 2 1 | 2 | | 0.655823 | | 2 1 | 4 1 | 4 | | -0.267520 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062976 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.070324 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.083846 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070690 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066301 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064852 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069912 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.080873 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.062112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.191223 Printed all double excitations greater than 0.058598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0569 % Double Excitation Contribution : 8.9431 % ||T1||/||T2|| : 3.1909 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 | | 0.920699 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.087949 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.072342 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.081090 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.102666 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125561 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.098786 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068379 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.085500 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.063934 | | 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.071319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.190848 Printed all double excitations greater than 0.059810 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= 0.263480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181366 4.935216 2 0.263480 7.169644 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 -7.638734242273906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7921 % Double Excitation Contribution : 9.2079 % ||T1||/||T2|| : 3.1401 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 | | 0.704155 | | 2 1 | 2 1 | 2 | | -0.583439 | | 2 1 | 3 1 | 3 | | -0.192746 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074204 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.067451 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078882 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089521 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070520 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065744 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.067286 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.071771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.190570 Printed all double excitations greater than 0.060689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4156 % Double Excitation Contribution : 8.5844 % ||T1||/||T2|| : 3.2633 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 | | 0.635982 | | 2 1 | 2 1 | 2 | | 0.655823 | | 2 1 | 4 1 | 4 | | -0.267520 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062976 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.070324 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.083846 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070690 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066301 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064852 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069912 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.080873 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.062112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.191223 Printed all double excitations greater than 0.058598 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181366 4.935216 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 -7.720847963303955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7921 % Double Excitation Contribution : 9.2079 % ||T1||/||T2|| : 3.1401 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 | | 0.704155 | | 2 1 | 2 1 | 2 | | -0.583439 | | 2 1 | 3 1 | 3 | | -0.192746 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074204 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.067451 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078882 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089521 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070520 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065744 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.067286 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.071771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.190570 Printed all double excitations greater than 0.060689 ******************************************************************************* -------------------------- 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= 0.301715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1614479827 4.3932230869 2 0.2559353459 6.9643550303 3 0.3017154657 8.2100954599 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.740765840128500 @@ 2 2 -7.646278476913699 @@ 2 3 -7.600498357094632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4442 % Double Excitation Contribution (+/-): 0.0000 % / 1.5558 % ||T1||/||T2|| : 7.9546 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 | | -0.624643 | | 2 1 | 2 1 | 2 | | 0.639532 | | 2 1 | 3 1 | 3 | | 0.291536 | | 2 1 | 4 1 | 4 | | -0.278451 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027972 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.025527 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030895 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035979 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.029376 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025615 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.028487 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032374 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.026053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198438 Printed all double excitations greater than 0.024946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8799 % Double Excitation Contribution (+/-): 0.0000 % / 2.1201 % ||T1||/||T2|| : 6.7948 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 | | 0.756904 | | 2 1 | 2 1 | 2 | | 0.522078 | | 2 1 | 4 1 | 4 | | -0.293968 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038614 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036556 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042586 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.051461 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042053 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.030738 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034829 | | 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.030776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.197869 Printed all double excitations greater than 0.029121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8851 % Double Excitation Contribution (+/-): 0.0000 % / 2.1149 % ||T1||/||T2|| : 6.8032 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 | | -0.367985 | | 2 1 | 3 1 | 3 | | 0.894982 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.045128 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.029417 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041078 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.044767 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.052250 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.044585 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032563 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034999 | | 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.032491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197874 Printed all double excitations greater than 0.029086 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= 0.301715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161448 4.393223 2 0.255935 6.964355 3 0.301715 8.210095 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 -7.600498357094632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4442 % Double Excitation Contribution (+/-): 0.0000 % / 1.5558 % ||T1||/||T2|| : 7.9546 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 | | -0.624643 | | 2 1 | 2 1 | 2 | | 0.639532 | | 2 1 | 3 1 | 3 | | 0.291536 | | 2 1 | 4 1 | 4 | | -0.278451 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027972 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.025527 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030895 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035979 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.029376 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025615 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.028487 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032374 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.026053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198438 Printed all double excitations greater than 0.024946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8799 % Double Excitation Contribution (+/-): 0.0000 % / 2.1201 % ||T1||/||T2|| : 6.7948 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 | | 0.756904 | | 2 1 | 2 1 | 2 | | 0.522078 | | 2 1 | 4 1 | 4 | | -0.293968 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038614 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036556 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042586 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.051461 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042053 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.030738 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034829 | | 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.030776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.197869 Printed all double excitations greater than 0.029121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8851 % Double Excitation Contribution (+/-): 0.0000 % / 2.1149 % ||T1||/||T2|| : 6.8032 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 | | -0.367985 | | 2 1 | 3 1 | 3 | | 0.894982 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.045128 | | 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.029417 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041078 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.044767 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.052250 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.044585 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032563 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034999 | | 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.032491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197874 Printed all double excitations greater than 0.029086 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= 0.255935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161448 4.393223 2 0.255935 6.964355 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 -7.646278476913699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4442 % Double Excitation Contribution (+/-): 0.0000 % / 1.5558 % ||T1||/||T2|| : 7.9546 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 | | -0.624643 | | 2 1 | 2 1 | 2 | | 0.639532 | | 2 1 | 3 1 | 3 | | 0.291536 | | 2 1 | 4 1 | 4 | | -0.278451 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027972 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.025527 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030895 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035979 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.029376 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025615 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.028487 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032374 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.026053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198438 Printed all double excitations greater than 0.024946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8799 % Double Excitation Contribution (+/-): 0.0000 % / 2.1201 % ||T1||/||T2|| : 6.7948 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 | | 0.756904 | | 2 1 | 2 1 | 2 | | 0.522078 | | 2 1 | 4 1 | 4 | | -0.293968 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038614 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036556 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042586 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.051461 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042053 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.030738 | | 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034829 | | 2 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.030776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.197869 Printed all double excitations greater than 0.029121 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161448 4.393223 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 -7.740765840128501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4442 % Double Excitation Contribution (+/-): 0.0000 % / 1.5558 % ||T1||/||T2|| : 7.9546 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 | | -0.624643 | | 2 1 | 2 1 | 2 | | 0.639532 | | 2 1 | 3 1 | 3 | | 0.291536 | | 2 1 | 4 1 | 4 | | -0.278451 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027972 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.025527 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030895 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035979 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.029376 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025615 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.028487 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032374 | | 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.026053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198438 Printed all double excitations greater than 0.024946 ******************************************************************************* -------------------------- 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= 0.309436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1813658595 4.9352160858 2 0.2634795805 7.1696440976 3 0.3094362096 8.4201875888 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.720847963303955 @@ 3 2 -7.638734242273904 @@ 3 3 -7.592777613183119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7921 % Double Excitation Contribution : 9.2079 % ||T1||/||T2|| : 3.1401 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 | | 0.704155 | | 3 1 | 2 1 | 2 | | -0.583439 | | 3 1 | 3 1 | 3 | | -0.192746 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074204 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.067451 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078882 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089521 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070520 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065744 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.067286 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.071771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.190570 Printed all double excitations greater than 0.060689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4156 % Double Excitation Contribution : 8.5844 % ||T1||/||T2|| : 3.2633 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 | | 0.635982 | | 3 1 | 2 1 | 2 | | 0.655823 | | 3 1 | 4 1 | 4 | | -0.267520 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062976 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.070324 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.083846 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070690 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066301 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064852 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069912 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.080873 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.062112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.191223 Printed all double excitations greater than 0.058598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0569 % Double Excitation Contribution : 8.9431 % ||T1||/||T2|| : 3.1909 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 | | 0.920699 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.087949 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.072342 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.081090 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.102666 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125561 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.098786 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068379 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.085500 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.063934 | | 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.071319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.190848 Printed all double excitations greater than 0.059810 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= 0.309436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181366 4.935216 2 0.263480 7.169644 3 0.309436 8.420188 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 -7.592777613183120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7921 % Double Excitation Contribution : 9.2079 % ||T1||/||T2|| : 3.1401 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 | | 0.704155 | | 3 1 | 2 1 | 2 | | -0.583439 | | 3 1 | 3 1 | 3 | | -0.192746 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074204 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.067451 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078882 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089521 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070520 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065744 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.067286 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.071771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.190570 Printed all double excitations greater than 0.060689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4156 % Double Excitation Contribution : 8.5844 % ||T1||/||T2|| : 3.2633 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 | | 0.635982 | | 3 1 | 2 1 | 2 | | 0.655823 | | 3 1 | 4 1 | 4 | | -0.267520 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062976 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.070324 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.083846 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070690 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066301 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064852 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069912 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.080873 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.062112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.191223 Printed all double excitations greater than 0.058598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0569 % Double Excitation Contribution : 8.9431 % ||T1||/||T2|| : 3.1909 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 | | 0.920699 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.087949 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.072342 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.081090 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.102666 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.125561 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.098786 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.068379 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.085500 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.063934 | | 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.071319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.190848 Printed all double excitations greater than 0.059810 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= 0.263480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181366 4.935216 2 0.263480 7.169644 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 -7.638734242273904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7921 % Double Excitation Contribution : 9.2079 % ||T1||/||T2|| : 3.1401 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 | | 0.704155 | | 3 1 | 2 1 | 2 | | -0.583439 | | 3 1 | 3 1 | 3 | | -0.192746 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074204 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.067451 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078882 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089521 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070520 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065744 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.067286 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.071771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.190570 Printed all double excitations greater than 0.060689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4156 % Double Excitation Contribution : 8.5844 % ||T1||/||T2|| : 3.2633 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 | | 0.635982 | | 3 1 | 2 1 | 2 | | 0.655823 | | 3 1 | 4 1 | 4 | | -0.267520 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062976 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.070324 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.083846 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070690 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.066301 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064852 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.069912 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.080873 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.062112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.191223 Printed all double excitations greater than 0.058598 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181366 4.935216 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 -7.720847963303954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7921 % Double Excitation Contribution : 9.2079 % ||T1||/||T2|| : 3.1401 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 | | 0.704155 | | 3 1 | 2 1 | 2 | | -0.583439 | | 3 1 | 3 1 | 3 | | -0.192746 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.074204 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.067451 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078882 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089521 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.070520 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065744 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.067286 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.071771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.190570 Printed all double excitations greater than 0.060689 ******************************************************************************* -------------------------- 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= 0.301715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1614479827 4.3932230869 2 0.2559353459 6.9643550303 3 0.3017154657 8.2100954599 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.740765840128501 @@ 3 2 -7.646278476913698 @@ 3 3 -7.600498357094616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4442 % Double Excitation Contribution (+/-): 0.0000 % / 1.5558 % ||T1||/||T2|| : 7.9546 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 | | -0.624643 | | 3 1 | 2 1 | 2 | | 0.639532 | | 3 1 | 3 1 | 3 | | 0.291536 | | 3 1 | 4 1 | 4 | | -0.278451 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027972 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.025527 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030895 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035979 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.029376 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025615 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.028487 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032374 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.026053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198438 Printed all double excitations greater than 0.024946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8799 % Double Excitation Contribution (+/-): 0.0000 % / 2.1201 % ||T1||/||T2|| : 6.7948 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 | | 0.756904 | | 3 1 | 2 1 | 2 | | 0.522078 | | 3 1 | 4 1 | 4 | | -0.293968 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038614 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036556 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042586 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.051461 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042053 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.030738 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034829 | | 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.030776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.197869 Printed all double excitations greater than 0.029121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8851 % Double Excitation Contribution (+/-): 0.0000 % / 2.1149 % ||T1||/||T2|| : 6.8032 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 | | -0.367985 | | 3 1 | 3 1 | 3 | | 0.894982 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.045128 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.029417 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041078 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.044767 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.052250 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.044585 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032563 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034999 | | 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.032491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197874 Printed all double excitations greater than 0.029086 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= 0.301715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161448 4.393223 2 0.255935 6.964355 3 0.301715 8.210095 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 -7.600498357094616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4442 % Double Excitation Contribution (+/-): 0.0000 % / 1.5558 % ||T1||/||T2|| : 7.9546 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 | | -0.624643 | | 3 1 | 2 1 | 2 | | 0.639532 | | 3 1 | 3 1 | 3 | | 0.291536 | | 3 1 | 4 1 | 4 | | -0.278451 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027972 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.025527 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030895 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035979 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.029376 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025615 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.028487 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032374 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.026053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198438 Printed all double excitations greater than 0.024946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8799 % Double Excitation Contribution (+/-): 0.0000 % / 2.1201 % ||T1||/||T2|| : 6.7948 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 | | 0.756904 | | 3 1 | 2 1 | 2 | | 0.522078 | | 3 1 | 4 1 | 4 | | -0.293968 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038614 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036556 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042586 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.051461 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042053 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.030738 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034829 | | 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.030776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.197869 Printed all double excitations greater than 0.029121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8851 % Double Excitation Contribution (+/-): 0.0000 % / 2.1149 % ||T1||/||T2|| : 6.8032 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 | | -0.367985 | | 3 1 | 3 1 | 3 | | 0.894982 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.045128 | | 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.029417 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041078 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.044767 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.052250 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.044585 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.032563 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034999 | | 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.032491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197874 Printed all double excitations greater than 0.029086 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= 0.255935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161448 4.393223 2 0.255935 6.964355 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 -7.646278476913698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4442 % Double Excitation Contribution (+/-): 0.0000 % / 1.5558 % ||T1||/||T2|| : 7.9546 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 | | -0.624643 | | 3 1 | 2 1 | 2 | | 0.639532 | | 3 1 | 3 1 | 3 | | 0.291536 | | 3 1 | 4 1 | 4 | | -0.278451 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027972 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.025527 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030895 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035979 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.029376 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025615 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.028487 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032374 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.026053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198438 Printed all double excitations greater than 0.024946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8799 % Double Excitation Contribution (+/-): 0.0000 % / 2.1201 % ||T1||/||T2|| : 6.7948 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 | | 0.756904 | | 3 1 | 2 1 | 2 | | 0.522078 | | 3 1 | 4 1 | 4 | | -0.293968 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038614 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036556 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.042586 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.051461 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042053 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.030738 | | 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034829 | | 3 1 1 1 | 16 1 1 1 | 16 1 | (-) 16 | -0.030776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.197869 Printed all double excitations greater than 0.029121 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161448 4.393223 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 -7.740765840128501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4442 % Double Excitation Contribution (+/-): 0.0000 % / 1.5558 % ||T1||/||T2|| : 7.9546 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 | | -0.624643 | | 3 1 | 2 1 | 2 | | 0.639532 | | 3 1 | 3 1 | 3 | | 0.291536 | | 3 1 | 4 1 | 4 | | -0.278451 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027972 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.025527 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030895 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035979 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.029376 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.025615 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.028487 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.032374 | | 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | -0.026053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198438 Printed all double excitations greater than 0.024946 ******************************************************************************* -------------------------- 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= 0.582557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3068875583 8.3508352569 2 0.5490529233 14.9404900485 3 0.5825573530 15.8521919566 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.595326264562734 @@ 4 2 -7.353160899479863 @@ 4 3 -7.319656469823729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1245 % Double Excitation Contribution : 8.8755 % ||T1||/||T2|| : 3.2042 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 | | 0.942663 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093956 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.068583 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.085719 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.102772 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118450 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.095601 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.074147 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.078462 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.059645 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.073701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.190918 Printed all double excitations greater than 0.059584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.0721 % Double Excitation Contribution : 38.9279 % ||T1||/||T2|| : 1.2525 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 | | 0.498964 | | 4 1 | 3 1 | 3 | | 0.575380 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153913 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.153913 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.222340 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.151539 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.146455 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.151539 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.146455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8750 Printed all single excitations greater than 0.156297 Printed all double excitations greater than 0.124784 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6512 % Double Excitation Contribution : 17.3488 % ||T1||/||T2|| : 2.1827 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 | | -0.804150 | | 4 1 | 3 1 | 3 | | 0.419241 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090710 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.090710 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.098408 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.086367 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.086367 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.088757 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.093191 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.102675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.181825 Printed all double excitations greater than 0.083304 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= 0.582557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306888 8.350835 2 0.549053 14.940490 3 0.582557 15.852192 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 -7.319656469823730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1245 % Double Excitation Contribution : 8.8755 % ||T1||/||T2|| : 3.2042 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 | | 0.942663 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093956 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.068583 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.085719 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.102772 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118450 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.095601 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.074147 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.078462 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.059645 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.073701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.190918 Printed all double excitations greater than 0.059584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.0721 % Double Excitation Contribution : 38.9279 % ||T1||/||T2|| : 1.2525 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 | | 0.498964 | | 4 1 | 3 1 | 3 | | 0.575380 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153913 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.153913 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.222340 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.151539 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.146455 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.151539 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.146455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8750 Printed all single excitations greater than 0.156297 Printed all double excitations greater than 0.124784 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6512 % Double Excitation Contribution : 17.3488 % ||T1||/||T2|| : 2.1827 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 | | -0.804150 | | 4 1 | 3 1 | 3 | | 0.419241 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090710 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.090710 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.098408 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.086367 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.086367 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.088757 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.093191 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.102675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.181825 Printed all double excitations greater than 0.083304 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= 0.549053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306888 8.350835 2 0.549053 14.940490 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 -7.353160899479860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1245 % Double Excitation Contribution : 8.8755 % ||T1||/||T2|| : 3.2042 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 | | 0.942663 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093956 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.068583 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.085719 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.102772 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118450 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.095601 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.074147 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.078462 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.059645 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.073701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.190918 Printed all double excitations greater than 0.059584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.0721 % Double Excitation Contribution : 38.9279 % ||T1||/||T2|| : 1.2525 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 | | 0.498964 | | 4 1 | 3 1 | 3 | | 0.575380 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153913 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.153913 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.222340 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.151539 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.146455 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.151539 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.146455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8750 Printed all single excitations greater than 0.156297 Printed all double excitations greater than 0.124784 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.306888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306888 8.350835 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 -7.595326264562734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1245 % Double Excitation Contribution : 8.8755 % ||T1||/||T2|| : 3.2042 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 | | 0.942663 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093956 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.068583 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.085719 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.102772 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.118450 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.095601 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.074147 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.078462 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.059645 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.073701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.190918 Printed all double excitations greater than 0.059584 ******************************************************************************* -------------------------- 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= 0.585699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3068034097 8.3485454589 2 0.5642602332 15.3543020013 3 0.5856988010 15.9376751050 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.595410413095230 @@ 4 2 -7.337953589569575 @@ 4 3 -7.316515021827025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7867 % Double Excitation Contribution (+/-): 0.0000 % / 2.2133 % ||T1||/||T2|| : 6.6470 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 | | 0.975906 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047997 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.035043 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.043959 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.052157 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.061042 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.049198 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038333 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.040360 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.030789 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.038201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197774 Printed all double excitations greater than 0.029754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9109 % Double Excitation Contribution (+/-): 0.0000 % / 2.0891 % ||T1||/||T2|| : 6.8460 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 | | -0.754079 | | 4 1 | 3 1 | 3 | | -0.613905 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.036381 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.033088 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.039387 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043952 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.034650 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.029981 | | 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029406 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.030313 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.034967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197900 Printed all double excitations greater than 0.028908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7633 % Double Excitation Contribution (+/-): 0.0000 % / 2.2367 % ||T1||/||T2|| : 6.6113 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 | | -0.624785 | | 4 1 | 3 1 | 3 | | 0.761767 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.030638 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033963 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.037841 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.030631 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.036428 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.033223 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.038478 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.046079 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.037523 | | 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | 0.030520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197751 Printed all double excitations greater than 0.029911 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= 0.585699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306803 8.348545 2 0.564260 15.354302 3 0.585699 15.937675 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 -7.316515021827025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7867 % Double Excitation Contribution (+/-): 0.0000 % / 2.2133 % ||T1||/||T2|| : 6.6470 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 | | 0.975906 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047997 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.035043 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.043959 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.052157 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.061042 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.049198 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038333 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.040360 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.030789 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.038201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197774 Printed all double excitations greater than 0.029754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9109 % Double Excitation Contribution (+/-): 0.0000 % / 2.0891 % ||T1||/||T2|| : 6.8460 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 | | -0.754079 | | 4 1 | 3 1 | 3 | | -0.613905 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.036381 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.033088 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.039387 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043952 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.034650 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.029981 | | 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029406 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.030313 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.034967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197900 Printed all double excitations greater than 0.028908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7633 % Double Excitation Contribution (+/-): 0.0000 % / 2.2367 % ||T1||/||T2|| : 6.6113 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 | | -0.624785 | | 4 1 | 3 1 | 3 | | 0.761767 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.030638 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033963 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.037841 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.030631 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.036428 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.033223 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.038478 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.046079 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.037523 | | 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | 0.030520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197751 Printed all double excitations greater than 0.029911 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= 0.564260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306803 8.348545 2 0.564260 15.354302 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 -7.337953589569578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7867 % Double Excitation Contribution (+/-): 0.0000 % / 2.2133 % ||T1||/||T2|| : 6.6470 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 | | 0.975906 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047997 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.035043 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.043959 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.052157 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.061042 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.049198 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038333 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.040360 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.030789 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.038201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197774 Printed all double excitations greater than 0.029754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9109 % Double Excitation Contribution (+/-): 0.0000 % / 2.0891 % ||T1||/||T2|| : 6.8460 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 | | -0.754079 | | 4 1 | 3 1 | 3 | | -0.613905 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.036381 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.033088 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.039387 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043952 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.034650 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.029981 | | 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029406 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.030313 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.034967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197900 Printed all double excitations greater than 0.028908 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.306803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306803 8.348545 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 -7.595410413095228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7867 % Double Excitation Contribution (+/-): 0.0000 % / 2.2133 % ||T1||/||T2|| : 6.6470 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 | | 0.975906 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047997 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.035043 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.043959 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.052157 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.061042 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.049198 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038333 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.040360 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.030789 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.038201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197774 Printed all double excitations greater than 0.029754 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.8633986983 Total MP2 energy: -7.8941384630 Total CC2 energy: -7.8941951975 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1515406 | 4.12363 | 33259.326 | 96.48 | | ^1A1 | 2 | 0.2407491 | 6.55112 | 52838.326 | 95.59 | | ^1A1 | 3 | 0.2565603 | 6.98136 | 56308.487 | 95.95 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1324735 | 3.60479 | 29074.578 | 99.52 | | ^3A1 | 2 | 0.2239577 | 6.09420 | 49153.024 | 99.24 | | ^3A1 | 3 | 0.2522581 | 6.86429 | 55364.260 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1904224 | 5.18166 | 41792.884 | 95.67 | | ^1B1 | 2 | 0.2700301 | 7.34789 | 59264.749 | 95.53 | | ^1B1 | 3 | 0.3184525 | 8.66553 | 69892.248 | 95.81 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1665783 | 4.53283 | 36559.714 | 99.49 | | ^3B1 | 2 | 0.2613772 | 7.11244 | 57365.668 | 98.92 | | ^3B1 | 3 | 0.3096263 | 8.42536 | 67955.128 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1904224 | 5.18166 | 41792.884 | 95.67 | | ^1B2 | 2 | 0.2700301 | 7.34789 | 59264.749 | 95.53 | | ^1B2 | 3 | 0.3184525 | 8.66553 | 69892.248 | 95.81 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1665783 | 4.53283 | 36559.714 | 99.49 | | ^3B2 | 2 | 0.2613772 | 7.11244 | 57365.668 | 98.92 | | ^3B2 | 3 | 0.3096263 | 8.42536 | 67955.128 | 99.13 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3147106 | 8.56371 | 69070.998 | 95.55 | | ^1A2 | 2 | 0.5733509 | 15.60167 | 125835.975 | 95.17 | | ^1A2 | 3 | 0.5962975 | 16.22608 | 130872.165 | 95.73 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3155816 | 8.58741 | 69262.163 | 99.10 | | ^3A2 | 2 | 0.5728028 | 15.58676 | 125715.674 | 99.21 | | ^3A2 | 3 | 0.5954794 | 16.20382 | 130692.631 | 99.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7426545561 2 ^1A1 -7.6534460698 3 ^1A1 -7.6376348488 1 ^3A1 -7.7617216731 2 ^3A1 -7.6702375416 3 ^3A1 -7.6419370643 1 ^1B1 -7.7037728032 2 ^1B1 -7.6241651285 3 ^1B1 -7.5757426816 1 ^3B1 -7.7276168839 2 ^3B1 -7.6328179813 3 ^3B1 -7.5845688478 1 ^1B2 -7.7037728032 2 ^1B2 -7.6241651285 3 ^1B2 -7.5757426816 1 ^3B2 -7.7276168839 2 ^3B2 -7.6328179813 3 ^3B2 -7.5845688478 1 ^1A2 -7.5794845705 2 ^1A2 -7.3208443012 3 ^1A2 -7.2978977342 1 ^3A2 -7.5786135614 2 ^3A2 -7.3213924371 3 ^3A2 -7.2987157520 Total SCF energy: -7.8633986983 Total RSTAR energy: -7.8941951975 Total CCSD energy: -7.9022138128 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1425185 | 3.87812 | 31279.186 | 91.43 | | ^1A1 | 2 | 0.2330238 | 6.34090 | 51142.803 | 91.08 | | ^1A1 | 3 | 0.2505580 | 6.81803 | 54991.118 | 92.16 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1295289 | 3.52466 | 28428.300 | 98.80 | | ^3A1 | 2 | 0.2189039 | 5.95668 | 48043.860 | 98.25 | | ^3A1 | 3 | 0.2468152 | 6.71618 | 54169.664 | 97.83 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1813659 | 4.93522 | 39805.204 | 90.79 | | ^1B1 | 2 | 0.2634796 | 7.16964 | 57827.083 | 91.42 | | ^1B1 | 3 | 0.3094362 | 8.42019 | 67913.397 | 91.06 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1614480 | 4.39322 | 35433.735 | 98.44 | | ^3B1 | 2 | 0.2559353 | 6.96435 | 56171.315 | 97.88 | | ^3B1 | 3 | 0.3017155 | 8.21010 | 66218.889 | 97.89 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1813659 | 4.93522 | 39805.204 | 90.79 | | ^1B2 | 2 | 0.2634796 | 7.16964 | 57827.083 | 91.42 | | ^1B2 | 3 | 0.3094362 | 8.42019 | 67913.397 | 91.06 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1614480 | 4.39322 | 35433.735 | 98.44 | | ^3B2 | 2 | 0.2559353 | 6.96435 | 56171.315 | 97.88 | | ^3B2 | 3 | 0.3017155 | 8.21010 | 66218.889 | 97.89 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3068876 | 8.35084 | 67354.033 | 91.12 | | ^1A2 | 2 | 0.5490529 | 14.94049 | 120503.186 | 61.07 | | ^1A2 | 3 | 0.5825574 | 15.85219 | 127856.558 | 82.65 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3068034 | 8.34855 | 67335.564 | 97.79 | | ^3A2 | 2 | 0.5642602 | 15.35430 | 123840.805 | 97.91 | | ^3A2 | 3 | 0.5856988 | 15.93767 | 128546.026 | 97.76 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7596953522 2 ^1A1 -7.6691900539 3 ^1A1 -7.6516558417 1 ^3A1 -7.7726849451 2 ^3A1 -7.6833098769 3 ^3A1 -7.6553986600 1 ^1B1 -7.7208479558 2 ^1B1 -7.6387342345 3 ^1B1 -7.5927776045 1 ^3B1 -7.7407658335 2 ^3B1 -7.6462784696 3 ^3B1 -7.6004983514 1 ^1B2 -7.7208479558 2 ^1B2 -7.6387342345 3 ^1B2 -7.5927776045 1 ^3B2 -7.7407658335 2 ^3B2 -7.6462784696 3 ^3B2 -7.6004983514 1 ^1A2 -7.5953262565 2 ^1A2 -7.3531608945 3 ^1A2 -7.3196564627 1 ^3A2 -7.5954104063 2 ^3A2 -7.3379535835 3 ^3A2 -7.3165150159 Total SCF energy: -7.8633986983 Total RSTAR energy: -7.9022138128 Total CC3 energy: -7.9022138228 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1425185 | 3.87812 | 31279.189 | 91.43 | | ^1A1 | 2 | 0.2330238 | 6.34090 | 51142.802 | 91.08 | | ^1A1 | 3 | 0.2505580 | 6.81803 | 54991.119 | 92.16 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1295289 | 3.52466 | 28428.299 | 98.80 | | ^3A1 | 2 | 0.2189039 | 5.95668 | 48043.863 | 98.25 | | ^3A1 | 3 | 0.2468152 | 6.71618 | 54169.665 | 97.83 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1813659 | 4.93522 | 39805.205 | 90.79 | | ^1B1 | 2 | 0.2634796 | 7.16964 | 57827.083 | 91.42 | | ^1B1 | 3 | 0.3094362 | 8.42019 | 67913.397 | 91.06 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1614480 | 4.39322 | 35433.736 | 98.44 | | ^3B1 | 2 | 0.2559353 | 6.96436 | 56171.315 | 97.88 | | ^3B1 | 3 | 0.3017155 | 8.21010 | 66218.890 | 97.89 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1813659 | 4.93522 | 39805.205 | 90.79 | | ^1B2 | 2 | 0.2634796 | 7.16964 | 57827.083 | 91.42 | | ^1B2 | 3 | 0.3094362 | 8.42019 | 67913.397 | 91.06 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1614480 | 4.39322 | 35433.736 | 98.44 | | ^3B2 | 2 | 0.2559353 | 6.96436 | 56171.315 | 97.88 | | ^3B2 | 3 | 0.3017155 | 8.21010 | 66218.890 | 97.89 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3068876 | 8.35084 | 67354.033 | 91.12 | | ^1A2 | 2 | 0.5490529 | 14.94049 | 120503.187 | 61.07 | | ^1A2 | 3 | 0.5825574 | 15.85219 | 127856.559 | 82.65 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3068034 | 8.34855 | 67335.565 | 97.79 | | ^3A2 | 2 | 0.5642602 | 15.35430 | 123840.806 | 97.91 | | ^3A2 | 3 | 0.5856988 | 15.93768 | 128546.027 | 97.76 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7596953499 2 ^1A1 -7.6691900675 3 ^1A1 -7.6516558441 1 ^3A1 -7.7726849626 2 ^3A1 -7.6833098739 3 ^3A1 -7.6553986678 1 ^1B1 -7.7208479633 2 ^1B1 -7.6387342423 3 ^1B1 -7.5927776132 1 ^3B1 -7.7407658401 2 ^3B1 -7.6462784769 3 ^3B1 -7.6004983571 1 ^1B2 -7.7208479633 2 ^1B2 -7.6387342423 3 ^1B2 -7.5927776132 1 ^3B2 -7.7407658401 2 ^3B2 -7.6462784769 3 ^3B2 -7.6004983571 1 ^1A2 -7.5953262646 2 ^1A2 -7.3531608995 3 ^1A2 -7.3196564698 1 ^3A2 -7.5954104131 2 ^3A2 -7.3379535896 3 ^3A2 -7.3165150218 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 800.182 211.057 Date and time (Linux) : Sat Jan 18 07:30:26 2020 Host name : nazare101 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 24 seconds Total wall time used in DALTON: 3 minutes 32 seconds Date and time (Linux) : Sat Jan 18 07:30:26 2020 Host name : nazare101