************************************************************************ *************** 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 07:31:55 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ 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 *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 2.200 ******************************************************************* *********** 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 -0.27632876 Isotope 1 1 : 0.00000000 0.00000000 1.92367124 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 -0.2763287607 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.9236712393 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 : 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.194376 0.000000 1.000000 0.000000 IC 1.194376 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 423132.39 MHz ( 14.114177 cm-1) @ Nuclear repulsion energy : 1.363636363636 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 1.09468496 2.78241145 9.28112557 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% ) HERMIT - Megabytes written: 40.878 Time used in TWOINT is 1.26 seconds Total CPU time used in HERMIT: 1.40 seconds Total wall time used in HERMIT: 0.36 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 -2.503074 -0.571649 -0.163485 -0.065792 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 07:31:55 2020 Host name : nazare094.cluster 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 -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 0.76 seconds WALL time used in FORMSUP is 0.19 seconds @ 1 -7.91232419773 7.65D-01 -7.91D+00 2 0 0 0 Virial theorem: -V/T = 1.936852 @ MULPOP Li 0.58; H -0.58; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.94296330154 1.45D-01 -3.06D-02 2 0 0 0 Virial theorem: -V/T = 1.961299 @ MULPOP Li 0.35; H -0.35; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.94560492023 3.13D-02 -2.64D-03 2 0 0 0 Virial theorem: -V/T = 1.964718 @ MULPOP Li 0.31; H -0.31; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.94587482327 7.89D-03 -2.70D-04 2 0 0 0 Virial theorem: -V/T = 1.965202 @ MULPOP Li 0.30; H -0.30; ----------------------------------------------------------------------------- @ 5 -7.94590611842 1.85D-03 -3.13D-05 2 0 0 0 Virial theorem: -V/T = 1.965275 @ MULPOP Li 0.31; H -0.31; ----------------------------------------------------------------------------- @ 6 -7.94590822422 3.18D-04 -2.11D-06 2 0 0 0 Virial theorem: -V/T = 1.965313 @ MULPOP Li 0.31; H -0.31; ----------------------------------------------------------------------------- @ 7 -7.94590827936 3.04D-05 -5.51D-08 2 0 0 0 Virial theorem: -V/T = 1.965323 @ MULPOP Li 0.31; H -0.31; ----------------------------------------------------------------------------- @ 8 -7.94590827968 3.02D-06 -3.17D-10 2 0 0 0 Virial theorem: -V/T = 1.965323 @ MULPOP Li 0.31; H -0.31; ----------------------------------------------------------------------------- @ 9 -7.94590827968 4.49D-07 -3.17D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.945908279684 4.49D-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 -2.41855834 -0.32062059 0.00059045 0.05062872 0.05940499 0.14712355 0.17085034 0.18135833 0.20347657 0.35278930 0.38890217 0.43538550 0.46293306 0.50200185 0.51138216 0.67248989 0.79696772 0.88130457 0.98574315 1.00301691 1.10503277 1.22954736 2 B1 0.03133767 0.10445441 0.17785814 0.28588925 0.45823893 0.49399919 0.49409180 0.66481821 0.99561452 1.11448164 1.25245521 1.26799379 1.35832227 1.46609281 1.55383770 1.97308383 2.54783107 3.41868289 4.35401687 5.13288243 3 B2 0.03133767 0.10445441 0.17785814 0.28588925 0.45823893 0.49399919 0.49409180 0.66481821 0.99561452 1.11448164 1.25245521 1.26799379 1.35832227 1.46609281 1.55383770 1.97308383 2.54783107 3.41868289 4.35401687 5.13288243 4 A2 0.17085034 0.46293306 0.51138216 1.00301691 1.22954736 1.25156220 1.35435214 1.98623527 2.89079543 6.35879823 8.77463059 E(LUMO) : 0.00059045 au (symmetry 1) - E(HOMO) : -0.32062059 au (symmetry 1) ------------------------------------------ gap : 0.32121104 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.162 0.291 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.945908279684 @ Nuclear repulsion: 1.363636363636 @ Electronic energy: -9.309544643320 @ Final gradient norm: 0.000000449252 Date and time (Linux) : Sat Jan 18 07:31:55 2020 Host name : nazare094.cluster 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 0.9991 -0.0154 0.0079 0.0407 -0.0378 0.0477 0.0000 2 Li :s 0.0088 0.2473 0.0759 0.0200 0.0387 0.1223 0.0000 3 Li :s 0.0000 0.0642 10.8347 21.0530 -31.3034 32.5124 0.0000 4 Li :s -0.0285 0.3631 -18.3915 -41.2137 51.5564 -59.1878 -0.0000 5 Li :s 0.0011 0.0127 2.6192 4.5735 -4.9330 4.1202 0.0000 6 Li :pz -0.0193 0.1083 -0.0387 0.0002 -0.0383 0.0215 0.0000 7 Li :pz -0.0229 0.1184 0.3256 -2.0326 -2.1412 -3.1067 -0.0000 8 Li :pz -0.0009 0.0505 0.1122 -1.1296 -1.7762 -1.1024 -0.0000 9 Li :pz 0.0002 0.0030 -0.5519 1.2109 1.1718 0.6158 0.0000 10 Li :dxx 0.0002 -0.0026 -0.0343 0.0029 0.0833 -0.1572 0.4099 11 Li :dyy 0.0002 -0.0026 -0.0343 0.0029 0.0833 -0.1572 -0.4099 12 Li :dzz -0.0074 0.0133 0.0359 -0.3167 -0.1732 -0.2310 -0.0000 13 Li :dxx -0.0004 -0.0166 0.1152 0.3250 -0.1040 1.3861 -1.8391 14 Li :dyy -0.0004 -0.0166 0.1152 0.3250 -0.1040 1.3861 1.8391 15 Li :dzz 0.0039 -0.0096 -0.0281 0.7558 0.0635 -0.2791 0.0000 16 Li :dxx 0.0041 -0.0324 1.9835 4.5946 -5.6155 6.4812 0.9102 17 Li :dyy 0.0041 -0.0324 1.9835 4.5946 -5.6155 6.4812 -0.9102 18 Li :dzz 0.0037 -0.0261 2.1072 4.2731 -5.8261 7.8136 0.0000 19 Li :fxxz 0.0012 0.0023 -0.0144 0.0877 0.0782 0.1848 0.0140 20 Li :fyyz 0.0012 0.0023 -0.0144 0.0877 0.0782 0.1848 -0.0140 22 Li :fxxz 0.0018 -0.0021 -0.0400 0.2082 0.2178 0.4332 -0.0410 23 Li :fyyz 0.0018 -0.0021 -0.0400 0.2082 0.2178 0.4332 0.0410 24 Li :fzzz 0.0016 -0.0008 -0.0249 0.1593 0.1551 0.4119 0.0000 25 Li :g500 0.0003 0.0003 -0.0074 0.0014 0.0125 -0.0602 0.1399 26 Li :g500 0.0007 0.0007 -0.0148 0.0027 0.0250 -0.1203 -0.0000 27 Li :g500 -0.0001 0.0011 0.0010 -0.0520 -0.0103 -0.0283 0.1404 28 Li :g500 0.0003 0.0003 -0.0074 0.0014 0.0125 -0.0602 -0.1399 29 Li :g500 -0.0001 0.0011 0.0010 -0.0520 -0.0103 -0.0283 -0.1404 30 Li :g500 -0.0009 0.0019 0.0113 -0.0677 -0.0382 0.0053 -0.0000 31 H :s 0.0368 0.8440 -0.1196 -0.0911 -0.1117 0.1512 0.0000 32 H :s -0.0029 -0.0323 0.0140 -0.0402 -0.0422 -0.0663 -0.0000 33 H :s 0.0255 -0.1665 -0.2608 1.5486 1.5692 3.0668 0.0000 34 H :s -0.0095 -0.0047 -0.3461 0.9545 1.2988 -1.9410 -0.0000 35 H :pz -0.0005 0.0027 0.0093 -0.0071 -0.0215 0.0803 0.0000 36 H :pz -0.0042 -0.0224 -0.0329 0.0248 0.0805 -0.3136 -0.0000 37 H :pz -0.0117 -0.0068 0.0836 -0.4097 -0.4305 -0.6573 -0.0000 41 H :dxx -0.0000 0.0016 0.0012 -0.0117 -0.0100 -0.0286 -0.0012 42 H :dyy -0.0000 0.0016 0.0012 -0.0117 -0.0100 -0.0286 0.0012 43 H :dzz 0.0012 0.0064 -0.0019 0.0112 0.0090 0.0251 0.0000 44 H :fxxz 0.0002 0.0017 0.0032 -0.0028 -0.0080 0.0291 0.0000 45 H :fyyz 0.0002 0.0017 0.0032 -0.0028 -0.0080 0.0291 -0.0000 46 H :fzzz 0.0000 0.0010 0.0036 -0.0034 -0.0089 0.0282 0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0688 0.0033 0.1696 0.0891 -0.0154 2 Li :s 0.2878 0.0447 0.2015 0.3399 -0.2143 3 Li :s 57.2049 19.5242 39.1270 -50.5617 39.0484 4 Li :s -97.4676 -17.1552 -68.1179 90.7948 -63.6219 5 Li :s 6.4289 0.7096 2.9179 -4.6472 3.0324 6 Li :pz -0.0307 -0.1065 0.0954 0.0107 0.0035 7 Li :pz 1.0931 6.0201 -11.1807 -3.0382 3.4206 8 Li :pz 0.1364 4.9019 1.8238 1.7229 0.9668 9 Li :pz -0.1115 -1.3081 -0.0327 -0.2556 -0.2725 10 Li :dxx 0.0350 -0.1651 0.1717 0.0997 0.5000 11 Li :dyy 0.0350 -0.1651 0.1717 0.0997 0.5000 12 Li :dzz -0.0437 0.5862 -2.4389 -1.5564 -0.2085 13 Li :dxx -0.3563 -0.0246 1.7905 0.0725 -2.8816 14 Li :dyy -0.3563 -0.0246 1.7905 0.0725 -2.8816 15 Li :dzz 0.9184 -0.9331 4.8637 5.1060 2.4946 16 Li :dxx 11.5072 1.8555 8.7754 -10.9230 8.3780 17 Li :dyy 11.5072 1.8555 8.7754 -10.9230 8.3780 18 Li :dzz 10.5900 3.6684 11.0213 -10.7189 7.1398 19 Li :fxxz -0.0729 -0.1948 0.7556 0.2011 -0.1673 20 Li :fyyz -0.0729 -0.1948 0.7556 0.2011 -0.1673 21 Li :fzzz 0.0136 -0.0445 -0.0984 -0.0646 0.0114 22 Li :fxxz -0.2171 -0.5462 1.8487 0.5888 -0.4191 23 Li :fyyz -0.2171 -0.5462 1.8487 0.5888 -0.4191 24 Li :fzzz -0.2011 -0.2883 1.9141 0.5783 -0.4472 25 Li :g500 0.0349 -0.0354 0.0165 0.0241 0.1948 26 Li :g500 0.0698 -0.0709 0.0329 0.0482 0.3896 27 Li :g500 -0.0093 0.0616 -0.3695 -0.3901 0.0211 28 Li :g500 0.0349 -0.0354 0.0165 0.0241 0.1948 29 Li :g500 -0.0093 0.0616 -0.3695 -0.3901 0.0211 30 Li :g500 -0.0304 0.1343 -0.5075 -0.4558 -0.1478 31 H :s 0.0055 -0.3037 -0.2049 0.2312 0.2353 32 H :s 0.0297 0.1446 -0.2677 -0.1158 0.0374 33 H :s -1.4390 -3.7553 13.6908 4.4248 -2.8632 34 H :s 1.3537 -8.6359 -18.3104 -8.6564 0.0865 35 H :pz -0.0250 0.1066 0.2438 0.0032 -0.0683 36 H :pz 0.0939 -0.3857 -0.9570 -0.0244 0.2776 37 H :pz 0.2835 1.2228 -2.7843 -0.8905 0.6709 40 H :dzz 0.0010 0.0014 -0.0108 0.0001 0.0037 41 H :dxx 0.0107 0.0254 -0.1006 -0.0241 0.0216 42 H :dyy 0.0107 0.0254 -0.1006 -0.0241 0.0216 43 H :dzz -0.0052 -0.0325 0.0593 0.0005 -0.0239 44 H :fxxz -0.0091 0.0387 0.0912 0.0039 -0.0240 45 H :fyyz -0.0091 0.0387 0.0912 0.0039 -0.0240 46 H :fzzz -0.0084 0.0415 0.0857 -0.0002 -0.0247 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0172 -0.0675 0.0247 -0.1017 -0.0132 -0.0396 0.0000 2 Li :px 0.1688 0.2737 -0.0004 -1.5842 -0.0233 -0.3516 -0.0000 3 Li :px -0.5133 -2.1448 0.3021 2.8148 0.1253 -0.0706 -0.0000 4 Li :px 1.2549 1.3110 -0.1197 -0.9675 -0.0355 0.0244 0.0000 5 Li :dxz -0.0847 0.0999 0.8064 -0.0587 1.5512 1.0050 0.0000 6 Li :dxz 0.3579 -0.4778 -3.6470 0.4775 -7.0424 -4.9824 -0.0000 7 Li :dxz -0.1773 0.3294 1.7745 -0.0627 1.5142 0.9964 0.0000 8 Li :fxxx -0.0084 -0.0274 -0.0027 0.0684 0.0473 -0.0661 0.0824 9 Li :fxyy -0.0084 -0.0274 -0.0027 0.0684 0.0473 -0.0661 -0.2473 10 Li :fxzz -0.0135 -0.0355 0.0241 0.1070 -0.1063 0.1609 -0.0000 11 Li :fxxx 0.0244 0.0706 0.0144 -0.2009 -0.1465 0.2218 -0.2633 12 Li :fxyy 0.0244 0.0706 0.0144 -0.2009 -0.1465 0.2218 0.7900 13 Li :fxzz 0.0277 0.0606 -0.0851 -0.2405 0.5603 -0.7053 0.0000 14 Li :g500 -0.0276 0.0376 0.2750 -0.0336 0.5514 0.3411 0.0067 15 Li :g500 -0.0276 0.0376 0.2750 -0.0336 0.5514 0.3411 -0.0201 16 Li :g500 -0.0291 0.0333 0.2729 -0.0249 0.5654 0.3244 0.0000 17 H :px -0.0062 -0.0054 0.0509 0.0320 -0.1650 0.3283 0.0000 18 H :px 0.0254 0.0129 -0.1782 -0.1305 0.6152 -1.2548 -0.0000 19 H :px 0.0083 0.0179 0.1012 -0.0396 -0.4773 0.7829 0.0000 21 H :dxz -0.0021 -0.0048 -0.0001 0.0183 -0.0320 0.0271 0.0000 22 H :fxxx -0.0025 -0.0016 0.0186 0.0125 -0.0608 0.1240 -0.0005 23 H :fxyy -0.0025 -0.0016 0.0186 0.0125 -0.0608 0.1240 0.0016 24 H :fxzz -0.0027 -0.0021 0.0193 0.0135 -0.0582 0.1221 0.0000 Orbital 8 9 10 1 Li :px 0.3309 0.0378 -0.0367 2 Li :px -0.0353 -0.1465 -2.4079 3 Li :px 2.3524 0.0650 -0.0195 4 Li :px -0.6349 -0.0136 0.0027 5 Li :dxz -0.0290 3.0383 -0.8055 6 Li :dxz 0.1178 -11.6101 0.9864 7 Li :dxz 0.0116 1.4532 -0.1251 8 Li :fxxx 0.1573 0.0124 0.0047 9 Li :fxyy 0.1573 0.0124 0.0047 10 Li :fxzz 0.2379 -0.0901 -0.0651 11 Li :fxxx -0.4872 -0.0028 0.2908 12 Li :fxyy -0.4872 -0.0028 0.2908 13 Li :fxzz -0.5335 -0.0252 -0.4044 14 Li :g500 -0.0272 1.0530 -0.3160 15 Li :g500 -0.0272 1.0530 -0.3160 16 Li :g500 -0.0025 1.0847 -0.2261 17 H :px 0.0798 0.1808 1.1573 18 H :px -0.2848 -0.6255 -4.3154 19 H :px -0.0460 0.3991 3.9008 20 H :dxz -0.0066 0.0018 0.0117 21 H :dxz 0.0296 -0.0403 -0.0644 22 H :fxxx 0.0289 0.0647 0.4255 23 H :fxyy 0.0289 0.0647 0.4255 24 H :fxzz 0.0321 0.0709 0.4282 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0172 -0.0675 0.0247 -0.1017 -0.0132 -0.0396 0.0000 2 Li :py 0.1688 0.2737 -0.0004 -1.5842 -0.0233 -0.3516 0.0000 3 Li :py -0.5133 -2.1448 0.3021 2.8148 0.1253 -0.0706 -0.0000 4 Li :py 1.2549 1.3110 -0.1197 -0.9675 -0.0355 0.0244 0.0000 5 Li :dyz -0.0847 0.0999 0.8064 -0.0587 1.5512 1.0050 0.0000 6 Li :dyz 0.3579 -0.4778 -3.6470 0.4775 -7.0424 -4.9824 -0.0000 7 Li :dyz -0.1773 0.3294 1.7745 -0.0627 1.5142 0.9964 0.0000 8 Li :fxxy -0.0084 -0.0274 -0.0027 0.0684 0.0473 -0.0661 -0.2473 9 Li :fyyy -0.0084 -0.0274 -0.0027 0.0684 0.0473 -0.0661 0.0824 10 Li :fyzz -0.0135 -0.0355 0.0241 0.1070 -0.1063 0.1609 -0.0000 11 Li :fxxy 0.0244 0.0706 0.0144 -0.2009 -0.1465 0.2218 0.7900 12 Li :fyyy 0.0244 0.0706 0.0144 -0.2009 -0.1465 0.2218 -0.2633 13 Li :fyzz 0.0277 0.0606 -0.0851 -0.2405 0.5603 -0.7053 0.0000 14 Li :g500 -0.0276 0.0376 0.2750 -0.0336 0.5514 0.3411 -0.0201 15 Li :g500 -0.0276 0.0376 0.2750 -0.0336 0.5514 0.3411 0.0067 16 Li :g500 -0.0291 0.0333 0.2729 -0.0249 0.5654 0.3244 0.0000 17 H :py -0.0062 -0.0054 0.0509 0.0320 -0.1650 0.3283 -0.0000 18 H :py 0.0254 0.0129 -0.1782 -0.1305 0.6152 -1.2548 0.0000 19 H :py 0.0083 0.0179 0.1012 -0.0396 -0.4773 0.7829 -0.0000 21 H :dyz -0.0021 -0.0048 -0.0001 0.0183 -0.0320 0.0271 0.0000 22 H :fxxy -0.0025 -0.0016 0.0186 0.0125 -0.0608 0.1240 0.0016 23 H :fyyy -0.0025 -0.0016 0.0186 0.0125 -0.0608 0.1240 -0.0005 24 H :fyzz -0.0027 -0.0021 0.0193 0.0135 -0.0582 0.1221 0.0000 Orbital 8 9 10 1 Li :py 0.3309 0.0378 -0.0367 2 Li :py -0.0353 -0.1465 -2.4079 3 Li :py 2.3524 0.0650 -0.0195 4 Li :py -0.6349 -0.0136 0.0027 5 Li :dyz -0.0290 3.0383 -0.8055 6 Li :dyz 0.1178 -11.6101 0.9864 7 Li :dyz 0.0116 1.4532 -0.1251 8 Li :fxxy 0.1573 0.0124 0.0047 9 Li :fyyy 0.1573 0.0124 0.0047 10 Li :fyzz 0.2379 -0.0901 -0.0651 11 Li :fxxy -0.4872 -0.0028 0.2908 12 Li :fyyy -0.4872 -0.0028 0.2908 13 Li :fyzz -0.5335 -0.0252 -0.4044 14 Li :g500 -0.0272 1.0530 -0.3160 15 Li :g500 -0.0272 1.0530 -0.3160 16 Li :g500 -0.0025 1.0847 -0.2261 17 H :py 0.0798 0.1808 1.1573 18 H :py -0.2848 -0.6255 -4.3154 19 H :py -0.0460 0.3991 3.9008 20 H :dyz -0.0066 0.0018 0.0117 21 H :dyz 0.0296 -0.0403 -0.0644 22 H :fxxy 0.0289 0.0647 0.4255 23 H :fyyy 0.0289 0.0647 0.4255 24 H :fyzz 0.0321 0.0709 0.4282 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8198 -1.6718 -0.8685 3.0839 -0.0160 0.0000 0.2696 2 Li :dxy 3.6783 7.7377 4.0309 -11.4947 0.2371 -0.0000 -0.8735 3 Li :dxy -1.8204 -1.6362 -0.7831 1.4367 -0.0303 0.0000 0.0918 4 Li :fxyz -0.0279 0.1789 -0.3933 -0.1417 -0.1055 -0.0000 1.6404 5 Li :fxyz 0.0819 -0.6195 1.1402 0.0811 0.1529 0.0000 -1.0258 6 Li :g500 -0.2798 -0.5857 -0.2962 1.0739 -0.1369 0.2887 0.0680 7 Li :g500 -0.2798 -0.5857 -0.2962 1.0739 -0.1369 -0.2887 0.0680 8 Li :g500 -0.2808 -0.5676 -0.3434 1.0827 0.6767 0.0000 0.1936 9 H :dxy -0.0006 0.0013 -0.0041 0.0018 0.0278 0.0000 0.0163 10 H :dxy 0.0024 -0.0120 0.0380 -0.0017 -0.1909 0.0000 -0.1083 11 H :fxyz -0.0000 0.0050 -0.0080 -0.0037 0.0130 -0.0000 0.0203 Orbital 8 9 10 1 Li :dxy -0.8174 0.4374 0.1177 2 Li :dxy 9.8929 -0.3676 0.6361 3 Li :dxy -0.9545 0.0277 -0.0548 4 Li :fxyz -0.0079 0.8109 0.2645 5 Li :fxyz -0.0037 -0.2348 -0.1663 6 Li :g500 -1.0926 -0.0122 -0.0827 7 Li :g500 -1.0926 -0.0122 -0.0827 8 Li :g500 -1.1008 0.3959 -0.0497 9 H :dxy -0.0031 0.1629 -0.0779 10 H :dxy 0.0243 -1.5223 -0.1088 11 H :fxyz 0.0068 -0.0029 1.0218 Total CPU time used in SIRIUS : 1.22 seconds Total wall time used in SIRIUS : 0.31 seconds Date and time (Linux) : Sat Jan 18 07:31:55 2020 Host name : nazare094.cluster 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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster MP2 energy : -8.0064864790472328 Iter. 1: Coupled cluster CC2 energy : -8.0064834445737691 Iter. 2: Coupled cluster CC2 energy : -8.0065839494727964 Iter. 3: Coupled cluster CC2 energy : -8.0065864544989598 Iter. 4: Coupled cluster CC2 energy : -8.0065839238625820 Iter. 5: Coupled cluster CC2 energy : -8.0065841354344585 Iter. 6: Coupled cluster CC2 energy : -8.0065841876683397 Iter. 7: Coupled cluster CC2 energy : -8.0065841703078640 Iter. 8: Coupled cluster CC2 energy : -8.0065841741300883 CC2 energy converged to within 0.10D-07 is -8.006584174130 Final 2-norm of the CC vector function: 4.46159582D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9459082797 Total MP2 energy: -8.0064864790 Total CC2 energy: -8.0065841741 +--------------------------------------------+ ! 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: 6609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1555537266 4.2328322198 2 0.2421944695 6.5904467625 3 0.2589663139 7.0468318662 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.851030447531664 @@ 1 2 -7.764389704652396 @@ 1 3 -7.747617860184850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2915 % Double Excitation Contribution : 3.7085 % ||T1||/||T2|| : 5.0956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.821585 | | 1 1 | 3 2 | 47 | | 0.484054 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.063683 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.087847 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.059524 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.062081 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.044630 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.039605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196256 Printed all double excitations greater than 0.038515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7670 % Double Excitation Contribution : 4.2330 % ||T1||/||T2|| : 4.7565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.204569 | | 1 1 | 2 2 | 46 | | 0.899130 | | 1 1 | 6 2 | 50 | | -0.213838 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.081506 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.057991 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.046831 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.075967 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.085589 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.060921 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.044691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.195721 Printed all double excitations greater than 0.041149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0413 % Double Excitation Contribution : 3.9587 % ||T1||/||T2|| : 4.9255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.489349 | | 1 1 | 2 2 | 46 | | 0.274146 | | 1 1 | 3 2 | 47 | | 0.757380 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.050243 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.047532 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.041058 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.040990 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.061267 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.052620 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.061990 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.070750 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.045390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.196001 Printed all double excitations greater than 0.039793 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1378796497 3.7518961220 2 0.2261351368 6.1534500898 3 0.2543853769 6.9221782270 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.868704524455840 @@ 1 2 -7.780449037368366 @@ 1 3 -7.752198797274817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4837 % Double Excitation Contribution (+/-): 0.0089 % / 0.5074 % ||T1||/||T2|| : 13.8807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.781960 | | 1 1 | 3 2 | 47 | | 0.517029 | | 1 1 | 7 2 | 51 | | 0.200023 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.017285 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.025886 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.023953 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.021438 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.018435 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.014918 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.017104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.014371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2618 % Double Excitation Contribution (+/-): 0.0041 % / 0.7341 % ||T1||/||T2|| : 11.5961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.856551 | | 1 1 | 4 2 | 48 | | -0.278409 | | 1 1 | 6 2 | 50 | | -0.214690 | | 1 1 | 7 2 | 51 | | 0.284508 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.034906 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.025957 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.026944 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.031533 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.027790 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.021637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.199260 Printed all double excitations greater than 0.017183 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8736 % Double Excitation Contribution (+/-): 0.0060 % / 1.1203 % ||T1||/||T2|| : 9.3692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.590856 | | 1 1 | 3 2 | 47 | | 0.719780 | | 1 1 | 6 2 | 50 | | 0.249375 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.053332 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.030421 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.034667 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.022312 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.024686 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.027494 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.024901 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.022918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021226 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1927612741 5.2453010914 2 0.2717486969 7.3946581995 3 0.3192228522 8.6864956792 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.813822899992413 @@ 2 2 -7.734835477246254 @@ 2 3 -7.687361321951500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6406 % Double Excitation Contribution : 4.3594 % ||T1||/||T2|| : 4.6839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.746103 | | 2 1 | 2 2 | 26 | | -0.576154 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.064144 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.042913 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.053451 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.064204 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.060557 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.046928 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.048628 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.042235 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.046834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.195592 Printed all double excitations greater than 0.041758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6082 % Double Excitation Contribution : 4.3918 % ||T1||/||T2|| : 4.6658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.620318 | | 2 1 | 2 2 | 26 | | 0.702045 | | 2 1 | 4 2 | 28 | | 0.264380 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.057400 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.051797 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.057169 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.061016 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.045613 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.053256 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.052620 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.054161 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.056036 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.042511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.195559 Printed all double excitations greater than 0.041913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9293 % Double Excitation Contribution : 4.0707 % ||T1||/||T2|| : 4.8544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.948630 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.060681 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.055663 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.053191 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.072680 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.086319 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.061241 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.051060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.195887 Printed all double excitations greater than 0.040352 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1719293115 4.6784345510 2 0.2640902474 7.1862611882 3 0.3089183349 8.4060954999 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.834654862671751 @@ 2 2 -7.742493926727381 @@ 2 3 -7.697665839250031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4578 % Double Excitation Contribution (+/-): 0.0067 % / 0.5355 % ||T1||/||T2|| : 13.5441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.644348 | | 2 1 | 2 2 | 26 | | -0.626211 | | 2 1 | 3 2 | 27 | | 0.311626 | | 2 1 | 4 2 | 28 | | -0.257777 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.019341 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015135 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.017144 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020931 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.023014 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.017984 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.015236 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.014726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9477 % Double Excitation Contribution (+/-): 0.0054 % / 1.0469 % ||T1||/||T2|| : 9.6970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.750471 | | 2 1 | 2 2 | 26 | | 0.541525 | | 2 1 | 3 2 | 27 | | -0.202637 | | 2 1 | 4 2 | 28 | | 0.273898 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.032915 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.024698 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.029701 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.034251 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037308 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028187 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.020674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198945 Printed all double excitations greater than 0.020516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1557 % Double Excitation Contribution (+/-): 0.0053 % / 0.8390 % ||T1||/||T2|| : 10.8371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | 0.401268 | | 2 1 | 3 2 | 27 | | 0.885441 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.019358 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.020205 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.030952 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.019381 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.026705 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.029240 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.029604 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.026453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018377 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1927612741 5.2453010914 2 0.2717486969 7.3946581995 3 0.3192228522 8.6864956792 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.813822899992413 @@ 3 2 -7.734835477246254 @@ 3 3 -7.687361321951499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6406 % Double Excitation Contribution : 4.3594 % ||T1||/||T2|| : 4.6839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.746103 | | 3 1 | 2 2 | 26 | | -0.576154 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.064144 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.042913 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.053451 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.064204 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.060557 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.046928 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.048628 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.042235 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.046834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.195592 Printed all double excitations greater than 0.041758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6082 % Double Excitation Contribution : 4.3918 % ||T1||/||T2|| : 4.6658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.620318 | | 3 1 | 2 2 | 26 | | 0.702045 | | 3 1 | 4 2 | 28 | | 0.264380 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.057400 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.051797 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.057169 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.061016 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.045613 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.053256 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.052620 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.054161 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.056036 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.042511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.195559 Printed all double excitations greater than 0.041913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9293 % Double Excitation Contribution : 4.0707 % ||T1||/||T2|| : 4.8544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.948630 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.060681 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.055663 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.053191 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.072680 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.086319 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.061241 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.051060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.195887 Printed all double excitations greater than 0.040352 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1719293115 4.6784345510 2 0.2640902474 7.1862611882 3 0.3089183349 8.4060954999 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.834654862671749 @@ 3 2 -7.742493926727382 @@ 3 3 -7.697665839250032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4578 % Double Excitation Contribution (+/-): 0.0067 % / 0.5355 % ||T1||/||T2|| : 13.5441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.644348 | | 3 1 | 2 2 | 26 | | -0.626211 | | 3 1 | 3 2 | 27 | | 0.311626 | | 3 1 | 4 2 | 28 | | -0.257777 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.019341 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015135 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.017144 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020931 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.023014 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.017984 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.015236 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.014726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9477 % Double Excitation Contribution (+/-): 0.0054 % / 1.0469 % ||T1||/||T2|| : 9.6970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.750471 | | 3 1 | 2 2 | 26 | | 0.541525 | | 3 1 | 3 2 | 27 | | -0.202637 | | 3 1 | 4 2 | 28 | | 0.273898 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.032915 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.024698 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.029701 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.034251 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037308 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028187 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.020674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198945 Printed all double excitations greater than 0.020516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1557 % Double Excitation Contribution (+/-): 0.0053 % / 0.8390 % ||T1||/||T2|| : 10.8371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | 0.401268 | | 3 1 | 3 2 | 27 | | 0.885441 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.019358 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.020205 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.030952 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.019381 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.026705 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.029240 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.029604 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.026453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018377 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3164007611 8.6097026759 2 0.5761581349 15.6780603743 3 0.5988832109 16.2964411499 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.690183412983666 @@ 4 2 -7.430426039237244 @@ 4 3 -7.407700963185811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6335 % Double Excitation Contribution : 4.3665 % ||T1||/||T2|| : 4.6799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.967034 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.076469 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.053809 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.064829 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.081839 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.076656 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.061074 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.043777 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.045351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.195585 Printed all double excitations greater than 0.041793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1812 % Double Excitation Contribution : 4.8188 % ||T1||/||T2|| : 4.4443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.798434 | | 4 1 | 3 2 | 14 | | 0.535119 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.044530 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.058182 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.052741 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.059133 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.056895 | | 4 1 1 1 | 10 7 1 2 | 10 51 | 3414 | 0.044078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195122 Printed all double excitations greater than 0.043903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7414 % Double Excitation Contribution : 4.2586 % ||T1||/||T2|| : 4.7415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.551667 | | 4 1 | 3 2 | 14 | | 0.804143 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.041806 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.045803 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.041590 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.041909 | | 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.046361 | | 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.054583 | | 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | -0.059430 | | 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | 0.045632 | | 4 1 1 1 | 1 11 2 2 | 12 55 | 3504 | -0.041489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.195695 Printed all double excitations greater than 0.041273 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 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 0.3172407515 8.6325599748 2 0.5757803209 15.6677795320 3 0.5977867681 16.2666054221 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.689343422677185 @@ 4 2 -7.430803853251546 @@ 4 3 -7.408797406040012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1119 % Double Excitation Contribution (+/-): 0.0050 % / 0.8831 % ||T1||/||T2|| : 10.5643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.983421 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.034077 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.025088 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.029787 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.035629 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.038208 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.029435 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.022157 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.022467 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.019671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2129 % Double Excitation Contribution (+/-): 0.0056 % / 0.7815 % ||T1||/||T2|| : 11.2274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.747462 | | 4 1 | 3 2 | 14 | | 0.634426 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.024586 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.021349 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.025924 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.025037 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.019572 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.018098 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.018701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199211 Printed all double excitations greater than 0.017743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2000 % Double Excitation Contribution (+/-): 0.0056 % / 0.7944 % ||T1||/||T2|| : 11.1354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.644600 | | 4 1 | 3 2 | 14 | | 0.755106 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.023185 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.020253 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.024273 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.023880 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.018503 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.022053 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.019642 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.022345 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.023899 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.019910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199198 Printed all double excitations greater than 0.017889 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -8.0065841741300883 Iter. 1: Coupled cluster CCSD energy : -8.0151237222753391 Iter. 2: Coupled cluster CCSD energy : -8.0183225601765962 Iter. 3: Coupled cluster CCSD energy : -8.0183097944957691 Iter. 4: Coupled cluster CCSD energy : -8.0182809823073260 Iter. 5: Coupled cluster CCSD energy : -8.0183053526973946 Iter. 6: Coupled cluster CCSD energy : -8.0183123315382137 Iter. 7: Coupled cluster CCSD energy : -8.0183110818812064 Iter. 8: Coupled cluster CCSD energy : -8.0183113136254391 Iter. 9: Coupled cluster CCSD energy : -8.0183113097786372 CCSD energy converged to within 0.10D-07 is -8.018311309779 Final 2-norm of the CC vector function: 9.15428948D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9459082797 Total RSTAR energy: -8.0065841741 Total CCSD energy: -8.0183113098 +--------------------------------------------+ ! 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: 6609 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 0.1472621992 4.0072082821 2 0.2354817860 6.4077853541 3 0.2537016054 6.9035718599 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.871049110575319 @@ 1 2 -7.782829523750745 @@ 1 3 -7.764609704354670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8700 % Double Excitation Contribution : 8.1300 % ||T1||/||T2|| : 3.3616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.796874 | | 1 1 | 3 2 | 47 | | 0.479904 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.074982 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.115471 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.082732 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.098191 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.064026 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.069068 | | 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | -0.060335 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.062286 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.057355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.191698 Printed all double excitations greater than 0.057026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7857 % Double Excitation Contribution : 8.2143 % ||T1||/||T2|| : 3.3427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.886525 | | 1 1 | 6 2 | 50 | | -0.212365 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.095671 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.060452 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.070724 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.097820 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.120856 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.087641 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.060831 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.079361 | | 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | -0.060535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.191610 Printed all double excitations greater than 0.057321 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7089 % Double Excitation Contribution : 7.2911 % ||T1||/||T2|| : 3.5659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.504289 | | 1 1 | 2 2 | 46 | | 0.230555 | | 1 1 | 3 2 | 47 | | 0.738371 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.067844 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.065903 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.076116 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.102564 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.062965 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.061990 | | 1 1 1 1 | 12 3 2 2 | 56 47 | 1587 | -0.059600 | | 1 1 1 1 | 16 3 2 2 | 60 47 | 1817 | -0.055750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.192571 Printed all double excitations greater than 0.054004 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 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 0.1345252337 3.6606178195 2 0.2218254346 6.0361771275 3 0.2497591255 6.7962915252 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.883786076101039 @@ 1 2 -7.796485875212829 @@ 1 3 -7.768552184231827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8143 % Double Excitation Contribution (+/-): 0.0115 % / 1.1742 % ||T1||/||T2|| : 9.1291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.786063 | | 1 1 | 3 2 | 47 | | 0.516761 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.022737 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034078 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.036785 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032038 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.027761 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.026817 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.029658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4065 % Double Excitation Contribution (+/-): 0.0043 % / 1.5893 % ||T1||/||T2|| : 7.8583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.864956 | | 1 1 | 4 2 | 48 | | -0.272358 | | 1 1 | 6 2 | 50 | | -0.217291 | | 1 1 | 7 2 | 51 | | 0.277078 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043185 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.038715 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034283 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.045727 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037687 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029499 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.036858 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.026570 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.028995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198400 Printed all double excitations greater than 0.025247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9962 % Double Excitation Contribution (+/-): 0.0066 % / 1.9972 % ||T1||/||T2|| : 6.9932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.587358 | | 1 1 | 3 2 | 47 | | 0.719486 | | 1 1 | 6 2 | 50 | | 0.245728 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.061114 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.033833 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.047287 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.029586 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.029189 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.033357 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.034357 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.031396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197986 Printed all double excitations greater than 0.028311 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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 0.1846473754 5.0245106752 2 0.2659507526 7.2368881102 3 0.3112382396 8.4692233195 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.833663934385179 @@ 2 2 -7.752360557168343 @@ 2 3 -7.707073070143739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3744 % Double Excitation Contribution : 8.6256 % ||T1||/||T2|| : 3.2548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.717551 | | 2 1 | 2 2 | 26 | | -0.572058 | | 2 1 | 3 2 | 27 | | 0.200068 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072627 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.068361 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076089 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.088329 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064569 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.060232 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.061990 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063491 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.191180 Printed all double excitations greater than 0.058739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0170 % Double Excitation Contribution : 7.9830 % ||T1||/||T2|| : 3.3951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.625112 | | 2 1 | 2 2 | 26 | | 0.672318 | | 2 1 | 4 2 | 28 | | 0.262032 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059221 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063850 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.081753 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.062567 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058313 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.065190 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.065535 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068401 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.079301 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057432 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.057878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.191851 Printed all double excitations greater than 0.056509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7295 % Double Excitation Contribution : 8.2705 % ||T1||/||T2|| : 3.3303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.922887 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.083459 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.066790 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.080518 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.095896 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.124119 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.088874 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.065462 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.086683 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.060612 | | 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.066888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.191551 Printed all double excitations greater than 0.057517 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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 0.1666586292 4.5350119910 2 0.2592699933 7.0550954010 3 0.3020645480 8.2195944725 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.851652680579388 @@ 2 2 -7.759041316509100 @@ 2 3 -7.716246761756000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5037 % Double Excitation Contribution (+/-): 0.0086 % / 1.4877 % ||T1||/||T2|| : 8.1136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.646087 | | 2 1 | 2 2 | 26 | | -0.624564 | | 2 1 | 3 2 | 27 | | 0.303938 | | 2 1 | 4 2 | 28 | | -0.252745 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.027977 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.026681 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.029977 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036480 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027208 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.024895 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026226 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198498 Printed all double excitations greater than 0.024465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0385 % Double Excitation Contribution (+/-): 0.0060 % / 1.9555 % ||T1||/||T2|| : 7.0697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.740657 | | 2 1 | 2 2 | 26 | | 0.548923 | | 2 1 | 4 2 | 28 | | 0.279459 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036092 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035463 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.038970 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049272 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037153 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.028882 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034828 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198029 Printed all double excitations greater than 0.028011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0785 % Double Excitation Contribution (+/-): 0.0057 % / 1.9157 % ||T1||/||T2|| : 7.1445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | 0.377086 | | 2 1 | 3 2 | 27 | | 0.889469 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.042735 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.040098 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.041071 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049460 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.039197 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031270 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.035055 | | 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.029322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198069 Printed all double excitations greater than 0.027723 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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 0.1846473754 5.0245106752 2 0.2659507526 7.2368881102 3 0.3112382396 8.4692233195 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.833663934385182 @@ 3 2 -7.752360557168343 @@ 3 3 -7.707073070143757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3744 % Double Excitation Contribution : 8.6256 % ||T1||/||T2|| : 3.2548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.717551 | | 3 1 | 2 2 | 26 | | -0.572058 | | 3 1 | 3 2 | 27 | | 0.200068 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072627 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.068361 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076089 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.088329 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064569 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.060232 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.061990 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063491 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.191180 Printed all double excitations greater than 0.058739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0170 % Double Excitation Contribution : 7.9830 % ||T1||/||T2|| : 3.3951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.625112 | | 3 1 | 2 2 | 26 | | 0.672318 | | 3 1 | 4 2 | 28 | | 0.262032 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059221 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063850 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.081753 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.062567 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058313 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.065190 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.065535 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068401 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.079301 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057432 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.057878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.191851 Printed all double excitations greater than 0.056509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7295 % Double Excitation Contribution : 8.2705 % ||T1||/||T2|| : 3.3303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.922887 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.083459 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.066790 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.080518 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.095896 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.124119 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.088874 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.065462 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.086683 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.060612 | | 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.066888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.191551 Printed all double excitations greater than 0.057517 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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 0.1666586292 4.5350119910 2 0.2592699933 7.0550954010 3 0.3020645480 8.2195944725 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.851652680579387 @@ 3 2 -7.759041316509101 @@ 3 3 -7.716246761756015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5037 % Double Excitation Contribution (+/-): 0.0086 % / 1.4877 % ||T1||/||T2|| : 8.1136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.646087 | | 3 1 | 2 2 | 26 | | -0.624564 | | 3 1 | 3 2 | 27 | | 0.303938 | | 3 1 | 4 2 | 28 | | -0.252745 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.027977 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.026681 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.029977 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036480 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027208 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.024895 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026226 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198498 Printed all double excitations greater than 0.024465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0385 % Double Excitation Contribution (+/-): 0.0060 % / 1.9555 % ||T1||/||T2|| : 7.0697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.740657 | | 3 1 | 2 2 | 26 | | 0.548923 | | 3 1 | 4 2 | 28 | | 0.279459 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036092 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035463 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.038970 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049272 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037153 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.028882 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034828 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.029785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198029 Printed all double excitations greater than 0.028011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0785 % Double Excitation Contribution (+/-): 0.0057 % / 1.9157 % ||T1||/||T2|| : 7.1445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | 0.377086 | | 3 1 | 3 2 | 27 | | 0.889469 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.042735 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.040098 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.041071 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049460 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.039197 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031270 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.035055 | | 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.029322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198069 Printed all double excitations greater than 0.027723 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 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 0.3095870505 8.4242921767 2 0.5578554585 15.1800192143 3 0.5863992917 15.9567364262 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.708724259309542 @@ 4 2 -7.460455851299225 @@ 4 3 -7.431912018103731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7687 % Double Excitation Contribution : 8.2313 % ||T1||/||T2|| : 3.3390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.946635 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.090852 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.062521 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.086108 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.097177 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.115787 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.086009 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073004 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.080072 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.071042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.191592 Printed all double excitations greater than 0.057380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.5185 % Double Excitation Contribution : 28.4815 % ||T1||/||T2|| : 1.5846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.549989 | | 4 1 | 3 2 | 14 | | 0.618524 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.124590 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.124590 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.173075 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.134479 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.134479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8844 Printed all single excitations greater than 0.169137 Printed all double excitations greater than 0.106736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8042 % Double Excitation Contribution : 15.1958 % ||T1||/||T2|| : 2.3624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.775365 | | 4 1 | 3 2 | 14 | | 0.492741 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.079358 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.082534 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.082534 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.078882 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.081229 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.084665 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.094382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.184178 Printed all double excitations greater than 0.077964 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 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 0.3093882646 8.4188829390 2 0.5678430628 15.4517957525 3 0.5891544965 16.0317093630 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.708923045143188 @@ 4 2 -7.450468246990792 @@ 4 3 -7.429156813288830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9573 % Double Excitation Contribution (+/-): 0.0053 % / 2.0374 % ||T1||/||T2|| : 6.9250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977298 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046130 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.031782 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.043910 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048974 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.059401 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.044007 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037631 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.041010 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029514 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.036698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197947 Printed all double excitations greater than 0.028585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0546 % Double Excitation Contribution (+/-): 0.0065 % / 1.9389 % ||T1||/||T2|| : 7.0996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.751129 | | 4 1 | 3 2 | 14 | | 0.620255 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.035050 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.033152 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037149 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.042354 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.030790 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.029843 | | 4 1 1 1 | 1 7 2 2 | 12 51 | (-) 3416 | 0.028113 | | 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029391 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028719 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.033822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198045 Printed all double excitations greater than 0.027895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9567 % Double Excitation Contribution (+/-): 0.0062 % / 2.0370 % ||T1||/||T2|| : 6.9239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.629635 | | 4 1 | 3 2 | 14 | | 0.759249 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.029941 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032338 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037132 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.034474 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.032643 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.035506 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044044 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.032867 | | 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | 0.030262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028589 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -8.0183113097786372 Iter. 1: Coupled cluster CC3 energy : -8.0184565509671142 Iter. 2: Coupled cluster CC3 energy : -8.0184802575381831 Iter. 3: Coupled cluster CC3 energy : -8.0184882104966224 Iter. 4: Coupled cluster CC3 energy : -8.0184897523170591 Iter. 5: Coupled cluster CC3 energy : -8.0184897856743707 Iter. 6: Coupled cluster CC3 energy : -8.0184896861090351 Iter. 7: Coupled cluster CC3 energy : -8.0184896886118029 CC3 energy converged to within 0.10D-07 is -8.018489688612 Final 2-norm of the CC vector function: 1.65649586D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9459082797 Total RSTAR energy: -8.0183113098 Total CC3 energy: -8.0184896886 +--------------------------------------------+ ! 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: 6609 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= 0.253702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1469263351 3.9980689557 2 0.2353395043 6.4039136726 3 0.2535530939 6.8995306566 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.871563353484110 @@ 1 2 -7.783150184264779 @@ 1 3 -7.764936594681633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6495 % Double Excitation Contribution : 8.3505 % ||T1||/||T2|| : 3.3129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.795487 | | 1 1 | 3 2 | 47 | | 0.479820 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.076251 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.117620 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083661 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.099552 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.064220 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.070054 | | 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | -0.060919 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.062774 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.058464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.191467 Printed all double excitations greater than 0.057794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6572 % Double Excitation Contribution : 8.3428 % ||T1||/||T2|| : 3.3146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.885926 | | 1 1 | 6 2 | 50 | | -0.212345 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.096896 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.060901 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.071763 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.098603 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.121902 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.088039 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.061384 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.079868 | | 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | -0.060772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.191476 Printed all double excitations greater than 0.057768 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5747 % Double Excitation Contribution : 7.4253 % ||T1||/||T2|| : 3.5309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.505239 | | 1 1 | 2 2 | 46 | | 0.229590 | | 1 1 | 3 2 | 47 | | 0.737153 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.068527 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.066952 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.076875 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.103803 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.063199 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.062797 | | 1 1 1 1 | 12 3 2 2 | 56 47 | 1587 | -0.060109 | | 1 1 1 1 | 16 3 2 2 | 60 47 | 1817 | -0.056133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.192431 Printed all double excitations greater than 0.054499 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= 0.253553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146926 3.998069 2 0.235340 6.403914 3 0.253553 6.899531 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 -7.764936590563019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6495 % Double Excitation Contribution : 8.3505 % ||T1||/||T2|| : 3.3129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.795487 | | 1 1 | 3 2 | 47 | | 0.479820 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.076251 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.117620 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083661 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.099552 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.064220 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.070054 | | 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | -0.060919 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.062774 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.058464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.191467 Printed all double excitations greater than 0.057794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6572 % Double Excitation Contribution : 8.3428 % ||T1||/||T2|| : 3.3146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.885926 | | 1 1 | 6 2 | 50 | | -0.212345 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.096896 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.060901 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.071763 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.098603 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.121902 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.088039 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.061384 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.079868 | | 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | -0.060772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.191476 Printed all double excitations greater than 0.057768 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5747 % Double Excitation Contribution : 7.4253 % ||T1||/||T2|| : 3.5309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.505239 | | 1 1 | 2 2 | 46 | | 0.229590 | | 1 1 | 3 2 | 47 | | 0.737153 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.068527 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.066952 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.076875 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.103803 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.063199 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.062797 | | 1 1 1 1 | 12 3 2 2 | 56 47 | 1587 | -0.060109 | | 1 1 1 1 | 16 3 2 2 | 60 47 | 1817 | -0.056133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.192431 Printed all double excitations greater than 0.054499 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= 0.235340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146928 3.998101 2 0.235340 6.403929 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.783149617874328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6495 % Double Excitation Contribution : 8.3505 % ||T1||/||T2|| : 3.3129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.795487 | | 1 1 | 3 2 | 47 | | 0.479820 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.076251 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.117620 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083661 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.099552 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.064220 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.070054 | | 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | -0.060919 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.062774 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.058464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.191468 Printed all double excitations greater than 0.057794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6572 % Double Excitation Contribution : 8.3428 % ||T1||/||T2|| : 3.3146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.885926 | | 1 1 | 6 2 | 50 | | -0.212345 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.096896 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.060901 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.071763 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.098603 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.121902 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.088039 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.061384 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.079868 | | 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | -0.060772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.191476 Printed all double excitations greater than 0.057768 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146933 3.998251 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.871556681603924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6495 % Double Excitation Contribution : 8.3505 % ||T1||/||T2|| : 3.3129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.795487 | | 1 1 | 3 2 | 47 | | 0.479820 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.076251 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.117620 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083661 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.099552 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.064220 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.070054 | | 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | -0.060919 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.062774 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.058464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.191468 Printed all double excitations greater than 0.057794 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 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= 0.249759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1345132430 3.6602915369 2 0.2217666738 6.0345781662 3 0.2496588100 6.7935618002 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.883976445602498 @@ 1 2 -7.796723014793167 @@ 1 3 -7.768830878616027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7869 % Double Excitation Contribution (+/-): 0.0121 % / 1.2010 % ||T1||/||T2|| : 9.0242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.786030 | | 1 1 | 3 2 | 47 | | 0.516758 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.023100 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034570 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.037169 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032370 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.028068 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.026974 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.029881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.198783 Printed all double excitations greater than 0.022028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3754 % Double Excitation Contribution (+/-): 0.0045 % / 1.6201 % ||T1||/||T2|| : 7.7816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.865031 | | 1 1 | 4 2 | 48 | | -0.272297 | | 1 1 | 6 2 | 50 | | -0.217343 | | 1 1 | 7 2 | 51 | | 0.276957 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043821 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.039380 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034563 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.046243 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037836 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029829 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.037146 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.026598 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.029156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198369 Printed all double excitations greater than 0.025492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9570 % Double Excitation Contribution (+/-): 0.0070 % / 2.0360 % ||T1||/||T2|| : 6.9244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.587311 | | 1 1 | 3 2 | 47 | | 0.719379 | | 1 1 | 6 2 | 50 | | 0.245404 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.062055 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034073 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.047817 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.029655 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.029438 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.033741 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.034672 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.031642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028587 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= 0.249659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134513 3.660291 2 0.221767 6.034578 3 0.249659 6.793562 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 -7.768830881375018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7869 % Double Excitation Contribution (+/-): 0.0121 % / 1.2010 % ||T1||/||T2|| : 9.0242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.786030 | | 1 1 | 3 2 | 47 | | 0.516758 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.023100 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034570 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.037169 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032370 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.028068 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.026974 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.029881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.198783 Printed all double excitations greater than 0.022028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3754 % Double Excitation Contribution (+/-): 0.0045 % / 1.6201 % ||T1||/||T2|| : 7.7816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.865031 | | 1 1 | 4 2 | 48 | | -0.272297 | | 1 1 | 6 2 | 50 | | -0.217343 | | 1 1 | 7 2 | 51 | | 0.276957 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043821 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.039380 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034563 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.046243 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037836 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029829 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.037146 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.026598 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.029156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198369 Printed all double excitations greater than 0.025492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9570 % Double Excitation Contribution (+/-): 0.0070 % / 2.0360 % ||T1||/||T2|| : 6.9244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.587311 | | 1 1 | 3 2 | 47 | | 0.719379 | | 1 1 | 6 2 | 50 | | 0.245404 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.062055 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034073 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.047817 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.029655 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.029438 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.033741 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.034672 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.031642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028587 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= 0.221767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134512 3.660266 2 0.221766 6.034564 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.796723520512623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7869 % Double Excitation Contribution (+/-): 0.0121 % / 1.2010 % ||T1||/||T2|| : 9.0242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.786030 | | 1 1 | 3 2 | 47 | | 0.516758 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.023100 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034570 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.037169 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032370 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.028068 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.026974 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.029881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.198783 Printed all double excitations greater than 0.022028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3754 % Double Excitation Contribution (+/-): 0.0045 % / 1.6201 % ||T1||/||T2|| : 7.7816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.865032 | | 1 1 | 4 2 | 48 | | -0.272298 | | 1 1 | 6 2 | 50 | | -0.217342 | | 1 1 | 7 2 | 51 | | 0.276958 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043821 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.039380 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034563 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.046243 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037836 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029829 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.037146 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.026598 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.029156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198369 Printed all double excitations greater than 0.025492 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134510 3.660191 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.883980158371851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7869 % Double Excitation Contribution (+/-): 0.0121 % / 1.2010 % ||T1||/||T2|| : 9.0242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.786030 | | 1 1 | 3 2 | 47 | | 0.516758 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.023100 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034570 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.037169 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032370 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.028068 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.026974 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.029881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.198783 Printed all double excitations greater than 0.022028 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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= 0.311238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1844235812 5.0184209266 2 0.2658001765 7.2327907261 3 0.3111113919 8.4657716170 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.834066107369243 @@ 2 2 -7.752689512102056 @@ 2 3 -7.707378296715560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2022 % Double Excitation Contribution : 8.7978 % ||T1||/||T2|| : 3.2197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.716302 | | 2 1 | 2 2 | 26 | | -0.571978 | | 2 1 | 3 2 | 27 | | 0.200125 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.073690 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069370 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076680 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089145 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064771 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.060579 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063116 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064198 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.067673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.191000 Printed all double excitations greater than 0.059322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8679 % Double Excitation Contribution : 8.1321 % ||T1||/||T2|| : 3.3611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.625414 | | 2 1 | 2 2 | 26 | | 0.670970 | | 2 1 | 4 2 | 28 | | 0.261966 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060037 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.064371 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082554 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.062910 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058747 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066267 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066575 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069006 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.080061 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057594 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.058466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.191695 Printed all double excitations greater than 0.057034 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5961 % Double Excitation Contribution : 8.4039 % ||T1||/||T2|| : 3.3014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.922160 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084655 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.067337 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.081672 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.096637 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.125220 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.089237 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.066068 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.087228 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.060675 | | 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.067155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.191412 Printed all double excitations greater than 0.057979 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= 0.311111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184424 5.018421 2 0.265800 7.232791 3 0.311111 8.465772 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 -7.707378292447003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2022 % Double Excitation Contribution : 8.7978 % ||T1||/||T2|| : 3.2197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.716302 | | 2 1 | 2 2 | 26 | | -0.571978 | | 2 1 | 3 2 | 27 | | 0.200125 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.073690 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069370 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076680 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089145 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064771 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.060579 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063116 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064198 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.067673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.191000 Printed all double excitations greater than 0.059322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8679 % Double Excitation Contribution : 8.1321 % ||T1||/||T2|| : 3.3611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.625414 | | 2 1 | 2 2 | 26 | | 0.670970 | | 2 1 | 4 2 | 28 | | 0.261966 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060037 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.064371 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082554 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.062910 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058747 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066267 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066575 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069006 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.080061 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057594 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.058466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.191695 Printed all double excitations greater than 0.057034 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5961 % Double Excitation Contribution : 8.4039 % ||T1||/||T2|| : 3.3014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.922160 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084655 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.067337 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.081672 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.096637 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.125220 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.089237 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.066068 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.087228 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.060675 | | 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.067155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.191412 Printed all double excitations greater than 0.057979 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= 0.265800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184426 5.018487 2 0.265802 7.232839 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.752687724661413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2022 % Double Excitation Contribution : 8.7978 % ||T1||/||T2|| : 3.2197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.716308 | | 2 1 | 2 2 | 26 | | -0.571972 | | 2 1 | 3 2 | 27 | | 0.200125 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.073691 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069370 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076681 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089146 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064772 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.060579 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063115 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064197 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.067672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.191000 Printed all double excitations greater than 0.059322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8679 % Double Excitation Contribution : 8.1321 % ||T1||/||T2|| : 3.3611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.625408 | | 2 1 | 2 2 | 26 | | 0.670975 | | 2 1 | 4 2 | 28 | | 0.261968 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060036 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.064370 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082553 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.062910 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058746 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066268 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066575 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069006 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.080061 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057594 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.058467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.191695 Printed all double excitations greater than 0.057034 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.184426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184430 5.018603 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.834059412902678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2022 % Double Excitation Contribution : 8.7978 % ||T1||/||T2|| : 3.2197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.716308 | | 2 1 | 2 2 | 26 | | -0.571972 | | 2 1 | 3 2 | 27 | | 0.200125 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.073691 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069370 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076681 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089146 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064772 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.060579 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063115 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064197 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.067672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.191000 Printed all double excitations greater than 0.059322 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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= 0.302065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1665798959 4.5328695492 2 0.2591684452 7.0523321376 3 0.3019704380 8.2170336078 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.851909792703519 @@ 2 2 -7.759321243406824 @@ 2 3 -7.716519250637374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4705 % Double Excitation Contribution (+/-): 0.0090 % / 1.5205 % ||T1||/||T2|| : 8.0238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.645936 | | 2 1 | 2 2 | 26 | | -0.624518 | | 2 1 | 3 2 | 27 | | 0.303747 | | 2 1 | 4 2 | 28 | | -0.252836 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.028451 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.027122 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030284 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036878 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027362 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025078 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024946 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026562 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0014 % Double Excitation Contribution (+/-): 0.0064 % / 1.9922 % ||T1||/||T2|| : 7.0025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.740516 | | 2 1 | 2 2 | 26 | | 0.548922 | | 2 1 | 4 2 | 28 | | 0.279512 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036622 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035985 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.039278 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049746 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037314 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029166 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.035072 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197991 Printed all double excitations greater than 0.028274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0404 % Double Excitation Contribution (+/-): 0.0061 % / 1.9535 % ||T1||/||T2|| : 7.0732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | 0.376327 | | 2 1 | 3 2 | 27 | | 0.889569 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043401 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.040728 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.041417 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049975 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.039375 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031592 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.035314 | | 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.029480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198031 Printed all double excitations greater than 0.027997 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= 0.301970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166580 4.532870 2 0.259168 7.052332 3 0.301970 8.217034 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 -7.716519252922146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4705 % Double Excitation Contribution (+/-): 0.0090 % / 1.5205 % ||T1||/||T2|| : 8.0238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.645936 | | 2 1 | 2 2 | 26 | | -0.624518 | | 2 1 | 3 2 | 27 | | 0.303747 | | 2 1 | 4 2 | 28 | | -0.252836 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.028451 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.027122 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030284 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036878 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027362 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025078 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024946 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026562 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0014 % Double Excitation Contribution (+/-): 0.0064 % / 1.9922 % ||T1||/||T2|| : 7.0025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.740516 | | 2 1 | 2 2 | 26 | | 0.548922 | | 2 1 | 4 2 | 28 | | 0.279512 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036622 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035985 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.039278 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049746 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037314 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029166 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.035072 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197991 Printed all double excitations greater than 0.028274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0404 % Double Excitation Contribution (+/-): 0.0061 % / 1.9535 % ||T1||/||T2|| : 7.0732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | 0.376327 | | 2 1 | 3 2 | 27 | | 0.889569 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043401 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.040728 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.041417 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049975 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.039375 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031592 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.035314 | | 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.029480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198031 Printed all double excitations greater than 0.027997 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= 0.259168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166579 4.532850 2 0.259168 7.052307 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.759322168342716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4705 % Double Excitation Contribution (+/-): 0.0090 % / 1.5205 % ||T1||/||T2|| : 8.0238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.645938 | | 2 1 | 2 2 | 26 | | -0.624517 | | 2 1 | 3 2 | 27 | | 0.303746 | | 2 1 | 4 2 | 28 | | -0.252835 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.028451 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.027122 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030284 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036878 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027362 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025078 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024946 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026562 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0014 % Double Excitation Contribution (+/-): 0.0064 % / 1.9922 % ||T1||/||T2|| : 7.0025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.740514 | | 2 1 | 2 2 | 26 | | 0.548924 | | 2 1 | 4 2 | 28 | | 0.279513 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036622 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035985 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.039277 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049746 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037314 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029166 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.035072 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197991 Printed all double excitations greater than 0.028274 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166578 4.532810 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.851911967061802 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 : 98.4705 % Double Excitation Contribution (+/-): 0.0090 % / 1.5205 % ||T1||/||T2|| : 8.0238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.645938 | | 2 1 | 2 2 | 26 | | -0.624517 | | 2 1 | 3 2 | 27 | | 0.303746 | | 2 1 | 4 2 | 28 | | -0.252835 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.028451 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.027122 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030284 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036878 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027362 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025078 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024946 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026562 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024734 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 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= 0.311238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1844235812 5.0184209266 2 0.2658001765 7.2327907261 3 0.3111113919 8.4657716170 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.834066107369243 @@ 3 2 -7.752689512102060 @@ 3 3 -7.707378296715564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2022 % Double Excitation Contribution : 8.7978 % ||T1||/||T2|| : 3.2197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.716302 | | 3 1 | 2 2 | 26 | | -0.571978 | | 3 1 | 3 2 | 27 | | 0.200125 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.073690 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069370 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076680 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089145 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064771 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.060579 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063116 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064198 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.067673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.191000 Printed all double excitations greater than 0.059322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8679 % Double Excitation Contribution : 8.1321 % ||T1||/||T2|| : 3.3611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.625414 | | 3 1 | 2 2 | 26 | | 0.670970 | | 3 1 | 4 2 | 28 | | 0.261966 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060037 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.064371 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082554 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.062910 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058747 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066267 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066575 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069006 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.080061 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057594 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.058466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.191695 Printed all double excitations greater than 0.057034 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5961 % Double Excitation Contribution : 8.4039 % ||T1||/||T2|| : 3.3014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.922160 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084655 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.067337 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.081672 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.096637 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.125220 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.089237 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.066068 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.087228 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.060675 | | 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.067155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.191412 Printed all double excitations greater than 0.057979 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= 0.311111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184424 5.018421 2 0.265800 7.232791 3 0.311111 8.465772 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 -7.707378292447007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2022 % Double Excitation Contribution : 8.7978 % ||T1||/||T2|| : 3.2197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.716302 | | 3 1 | 2 2 | 26 | | -0.571978 | | 3 1 | 3 2 | 27 | | 0.200125 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.073690 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069370 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076680 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089145 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064771 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.060579 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063116 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064198 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.067673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.191000 Printed all double excitations greater than 0.059322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8679 % Double Excitation Contribution : 8.1321 % ||T1||/||T2|| : 3.3611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.625414 | | 3 1 | 2 2 | 26 | | 0.670970 | | 3 1 | 4 2 | 28 | | 0.261966 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060037 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.064371 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082554 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.062910 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058747 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066267 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066575 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069006 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.080061 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057594 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.058466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.191695 Printed all double excitations greater than 0.057034 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5961 % Double Excitation Contribution : 8.4039 % ||T1||/||T2|| : 3.3014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.922160 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084655 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.067337 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.081672 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.096637 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.125220 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.089237 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.066068 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.087228 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.060675 | | 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.067155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.191412 Printed all double excitations greater than 0.057979 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= 0.265800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184426 5.018487 2 0.265802 7.232839 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.752687724661416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2022 % Double Excitation Contribution : 8.7978 % ||T1||/||T2|| : 3.2197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.716308 | | 3 1 | 2 2 | 26 | | -0.571972 | | 3 1 | 3 2 | 27 | | 0.200125 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.073691 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069370 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076681 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089146 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064772 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.060579 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063115 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064197 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.067672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.191000 Printed all double excitations greater than 0.059322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8679 % Double Excitation Contribution : 8.1321 % ||T1||/||T2|| : 3.3611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.625408 | | 3 1 | 2 2 | 26 | | 0.670975 | | 3 1 | 4 2 | 28 | | 0.261968 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060036 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.064370 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082553 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.062910 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058746 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066268 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066575 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069006 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.080061 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057594 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.058467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.191695 Printed all double excitations greater than 0.057034 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.184426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184430 5.018603 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.834059412902679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2022 % Double Excitation Contribution : 8.7978 % ||T1||/||T2|| : 3.2197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.716308 | | 3 1 | 2 2 | 26 | | -0.571972 | | 3 1 | 3 2 | 27 | | 0.200125 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.073691 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.069370 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076681 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089146 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064772 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.060579 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063115 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064197 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.067672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.191000 Printed all double excitations greater than 0.059322 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 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= 0.302065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1665798959 4.5328695492 2 0.2591684452 7.0523321376 3 0.3019704380 8.2170336078 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.851909792703518 @@ 3 2 -7.759321243406829 @@ 3 3 -7.716519250637378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4705 % Double Excitation Contribution (+/-): 0.0090 % / 1.5205 % ||T1||/||T2|| : 8.0238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.645936 | | 3 1 | 2 2 | 26 | | -0.624518 | | 3 1 | 3 2 | 27 | | 0.303747 | | 3 1 | 4 2 | 28 | | -0.252836 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.028451 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.027122 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030284 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036878 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027362 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025078 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024946 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026562 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0014 % Double Excitation Contribution (+/-): 0.0064 % / 1.9922 % ||T1||/||T2|| : 7.0025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.740516 | | 3 1 | 2 2 | 26 | | 0.548922 | | 3 1 | 4 2 | 28 | | 0.279512 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036622 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035985 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.039278 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049746 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037314 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029166 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.035072 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197991 Printed all double excitations greater than 0.028274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0404 % Double Excitation Contribution (+/-): 0.0061 % / 1.9535 % ||T1||/||T2|| : 7.0732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | 0.376327 | | 3 1 | 3 2 | 27 | | 0.889569 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043401 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.040728 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.041417 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049975 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.039375 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031592 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.035314 | | 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.029480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198031 Printed all double excitations greater than 0.027997 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= 0.301970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166580 4.532870 2 0.259168 7.052332 3 0.301970 8.217034 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 -7.716519252922152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4705 % Double Excitation Contribution (+/-): 0.0090 % / 1.5205 % ||T1||/||T2|| : 8.0238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.645936 | | 3 1 | 2 2 | 26 | | -0.624518 | | 3 1 | 3 2 | 27 | | 0.303747 | | 3 1 | 4 2 | 28 | | -0.252836 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.028451 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.027122 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030284 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036878 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027362 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025078 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024946 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026562 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0014 % Double Excitation Contribution (+/-): 0.0064 % / 1.9922 % ||T1||/||T2|| : 7.0025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.740516 | | 3 1 | 2 2 | 26 | | 0.548922 | | 3 1 | 4 2 | 28 | | 0.279512 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036622 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035985 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.039278 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049746 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037314 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029166 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.035072 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197991 Printed all double excitations greater than 0.028274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0404 % Double Excitation Contribution (+/-): 0.0061 % / 1.9535 % ||T1||/||T2|| : 7.0732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | 0.376327 | | 3 1 | 3 2 | 27 | | 0.889569 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043401 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.040728 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.041417 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049975 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.039375 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031592 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.035314 | | 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.029480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198031 Printed all double excitations greater than 0.027997 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= 0.259168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166579 4.532850 2 0.259168 7.052307 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.759322168342718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4705 % Double Excitation Contribution (+/-): 0.0090 % / 1.5205 % ||T1||/||T2|| : 8.0238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.645938 | | 3 1 | 2 2 | 26 | | -0.624517 | | 3 1 | 3 2 | 27 | | 0.303746 | | 3 1 | 4 2 | 28 | | -0.252835 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.028451 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.027122 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030284 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036878 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027362 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025078 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024946 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026562 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0014 % Double Excitation Contribution (+/-): 0.0064 % / 1.9922 % ||T1||/||T2|| : 7.0025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.740514 | | 3 1 | 2 2 | 26 | | 0.548924 | | 3 1 | 4 2 | 28 | | 0.279513 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036622 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035985 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.039277 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049746 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037314 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029166 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.035072 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197991 Printed all double excitations greater than 0.028274 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166578 4.532810 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.851911967061802 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 : 98.4705 % Double Excitation Contribution (+/-): 0.0090 % / 1.5205 % ||T1||/||T2|| : 8.0238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.645938 | | 3 1 | 2 2 | 26 | | -0.624517 | | 3 1 | 3 2 | 27 | | 0.303746 | | 3 1 | 4 2 | 28 | | -0.252835 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.028451 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.027122 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030284 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036878 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027362 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025078 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024946 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026562 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024734 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 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= 0.586399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3094552560 8.4207058663 2 0.5559655605 15.1285924730 3 0.5856934168 15.9375285940 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.709034432629414 @@ 4 2 -7.462524128159490 @@ 4 3 -7.432796271804515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6221 % Double Excitation Contribution : 8.3779 % ||T1||/||T2|| : 3.3070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.945848 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.092172 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.063052 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.087370 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.097941 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.116907 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.086361 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073717 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.080583 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.071403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.191439 Printed all double excitations greater than 0.057889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.7023 % Double Excitation Contribution : 33.2977 % ||T1||/||T2|| : 1.4153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.520325 | | 4 1 | 3 2 | 14 | | 0.605943 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.141807 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.141807 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.193096 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.147636 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.116748 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.147636 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.116748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8867 Printed all single excitations greater than 0.163343 Printed all double excitations greater than 0.115408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7871 % Double Excitation Contribution : 17.2129 % ||T1||/||T2|| : 2.1931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.794801 | | 4 1 | 3 2 | 14 | | 0.438310 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.090910 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.090910 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.092134 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.090116 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.090116 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.085804 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.088463 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.098286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.181975 Printed all double excitations greater than 0.082977 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= 0.585693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309455 8.420707 2 0.555966 15.128601 3 0.585694 15.937532 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 -7.432796148841424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6221 % Double Excitation Contribution : 8.3779 % ||T1||/||T2|| : 3.3070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.945848 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.092172 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.063052 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.087370 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.097941 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.116907 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.086361 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073717 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.080583 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.071403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.191439 Printed all double excitations greater than 0.057889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.7025 % Double Excitation Contribution : 33.2975 % ||T1||/||T2|| : 1.4154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.520329 | | 4 1 | 3 2 | 14 | | 0.605941 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.141806 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.141806 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.193096 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.147635 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.116748 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.147635 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.116748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8867 Printed all single excitations greater than 0.163343 Printed all double excitations greater than 0.115408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7869 % Double Excitation Contribution : 17.2131 % ||T1||/||T2|| : 2.1931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.794798 | | 4 1 | 3 2 | 14 | | 0.438313 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.090910 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.090910 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.092135 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.090117 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.090117 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.085803 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.088462 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.098285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.181975 Printed all double excitations greater than 0.082977 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= 0.555966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309456 8.420737 2 0.555979 15.128952 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.462510910400650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6221 % Double Excitation Contribution : 8.3779 % ||T1||/||T2|| : 3.3070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.945849 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.092172 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.063052 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.087370 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.097941 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.116907 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.086361 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073717 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.080583 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.071403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.191439 Printed all double excitations greater than 0.057889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.7024 % Double Excitation Contribution : 33.2976 % ||T1||/||T2|| : 1.4154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.520329 | | 4 1 | 3 2 | 14 | | 0.605941 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.141806 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.141806 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.193096 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.147635 | | 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.116748 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.147635 | | 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.116748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8867 Printed all single excitations greater than 0.163343 Printed all double excitations greater than 0.115408 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309466 8.421000 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.709023626576196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6289 % Double Excitation Contribution : 8.3711 % ||T1||/||T2|| : 3.3085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.945885 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.092100 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.063020 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.087306 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.097896 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.116857 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.086344 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073686 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.080571 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.071392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.191446 Printed all double excitations greater than 0.057866 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 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= 0.589154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3092950127 8.4163454256 2 0.5677429649 15.4490719498 3 0.5890367455 16.0285051965 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.709194675881441 @@ 4 2 -7.450746723734320 @@ 4 3 -7.429452943076782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9175 % Double Excitation Contribution (+/-): 0.0057 % / 2.0768 % ||T1||/||T2|| : 6.8570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977102 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046894 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.032094 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.044630 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.049445 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060034 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.044232 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.038035 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.041309 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029555 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.036909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.028862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0133 % Double Excitation Contribution (+/-): 0.0069 % / 1.9798 % ||T1||/||T2|| : 7.0238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.751848 | | 4 1 | 3 2 | 14 | | 0.619087 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.035691 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.033755 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037572 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.042887 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.030998 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.030219 | | 4 1 1 1 | 1 7 2 2 | 12 51 | (-) 3416 | 0.028357 | | 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029619 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.028222 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028925 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198003 Printed all double excitations greater than 0.028190 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9101 % Double Excitation Contribution (+/-): 0.0066 % / 2.0833 % ||T1||/||T2|| : 6.8446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.628215 | | 4 1 | 3 2 | 14 | | 0.760111 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.030385 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032615 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037462 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.035008 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.033146 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.035835 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044549 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.033052 | | 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | 0.030522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028913 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= 0.589037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309295 8.416345 2 0.567743 15.449072 3 0.589037 16.028505 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 -7.429452945959296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9175 % Double Excitation Contribution (+/-): 0.0057 % / 2.0768 % ||T1||/||T2|| : 6.8570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977102 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046894 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.032094 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.044630 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.049445 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060034 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.044232 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.038035 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.041309 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029555 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.036909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.028862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0133 % Double Excitation Contribution (+/-): 0.0069 % / 1.9798 % ||T1||/||T2|| : 7.0238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.751848 | | 4 1 | 3 2 | 14 | | 0.619087 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.035691 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.033755 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037572 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.042887 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.030998 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.030219 | | 4 1 1 1 | 1 7 2 2 | 12 51 | (-) 3416 | 0.028357 | | 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029619 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.028222 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028925 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198003 Printed all double excitations greater than 0.028190 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9101 % Double Excitation Contribution (+/-): 0.0066 % / 2.0833 % ||T1||/||T2|| : 6.8446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.628215 | | 4 1 | 3 2 | 14 | | 0.760111 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.030385 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032615 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037462 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.035008 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.033146 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.035835 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044549 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.033052 | | 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | 0.030522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028913 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= 0.567743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309294 8.416328 2 0.567742 15.449058 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 -7.450747219903135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9175 % Double Excitation Contribution (+/-): 0.0057 % / 2.0768 % ||T1||/||T2|| : 6.8570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977102 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046894 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.032094 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.044630 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.049445 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060034 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.044232 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.038035 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.041309 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029555 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.036909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.028862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0133 % Double Excitation Contribution (+/-): 0.0069 % / 1.9798 % ||T1||/||T2|| : 7.0238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.751848 | | 4 1 | 3 2 | 14 | | 0.619087 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.035691 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.033755 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037572 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.042887 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.030998 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.030219 | | 4 1 1 1 | 1 7 2 2 | 12 51 | (-) 3416 | 0.028357 | | 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029619 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.028222 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028925 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198003 Printed all double excitations greater than 0.028190 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309287 8.416138 Converged root to diff. 0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.709202281374094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9175 % Double Excitation Contribution (+/-): 0.0057 % / 2.0768 % ||T1||/||T2|| : 6.8570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977102 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046894 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.032094 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.044630 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.049445 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060034 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.044232 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.038035 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.041309 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029555 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.036909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.028862 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9459082797 Total MP2 energy: -8.0064864790 Total CC2 energy: -8.0065841741 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1555537 | 4.23283 | 34140.096 | 96.29 | | ^1A1 | 2 | 0.2421945 | 6.59045 | 53155.541 | 95.77 | | ^1A1 | 3 | 0.2589663 | 7.04683 | 56836.536 | 96.04 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1378796 | 3.75190 | 30261.085 | 99.48 | | ^3A1 | 2 | 0.2261351 | 6.15345 | 49630.925 | 99.26 | | ^3A1 | 3 | 0.2543854 | 6.92218 | 55831.136 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1927613 | 5.24530 | 42306.209 | 95.64 | | ^1B1 | 2 | 0.2717487 | 7.39466 | 59641.945 | 95.61 | | ^1B1 | 3 | 0.3192229 | 8.68650 | 70061.317 | 95.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1719293 | 4.67843 | 37734.122 | 99.46 | | ^3B1 | 2 | 0.2640902 | 7.18626 | 57961.109 | 98.95 | | ^3B1 | 3 | 0.3089183 | 8.40610 | 67799.737 | 99.16 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1927613 | 5.24530 | 42306.209 | 95.64 | | ^1B2 | 2 | 0.2717487 | 7.39466 | 59641.945 | 95.61 | | ^1B2 | 3 | 0.3192229 | 8.68650 | 70061.317 | 95.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1719293 | 4.67843 | 37734.122 | 99.46 | | ^3B2 | 2 | 0.2640902 | 7.18626 | 57961.109 | 98.95 | | ^3B2 | 3 | 0.3089183 | 8.40610 | 67799.737 | 99.16 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3164008 | 8.60970 | 69441.940 | 95.63 | | ^1A2 | 2 | 0.5761581 | 15.67806 | 126452.093 | 95.18 | | ^1A2 | 3 | 0.5988832 | 16.29644 | 131439.671 | 95.74 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3172408 | 8.63256 | 69626.296 | 99.11 | | ^3A2 | 2 | 0.5757803 | 15.66778 | 126369.173 | 99.21 | | ^3A2 | 3 | 0.5977868 | 16.26661 | 131199.029 | 99.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8510304475 2 ^1A1 -7.7643897047 3 ^1A1 -7.7476178602 1 ^3A1 -7.8687045245 2 ^3A1 -7.7804490374 3 ^3A1 -7.7521987973 1 ^1B1 -7.8138229000 2 ^1B1 -7.7348354772 3 ^1B1 -7.6873613220 1 ^3B1 -7.8346548627 2 ^3B1 -7.7424939267 3 ^3B1 -7.6976658393 1 ^1B2 -7.8138229000 2 ^1B2 -7.7348354772 3 ^1B2 -7.6873613220 1 ^3B2 -7.8346548627 2 ^3B2 -7.7424939267 3 ^3B2 -7.6976658393 1 ^1A2 -7.6901834130 2 ^1A2 -7.4304260392 3 ^1A2 -7.4077009632 1 ^3A2 -7.6893434227 2 ^3A2 -7.4308038533 3 ^3A2 -7.4087974060 Total SCF energy: -7.9459082797 Total RSTAR energy: -8.0065841741 Total CCSD energy: -8.0183113098 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1472622 | 4.00721 | 32320.317 | 91.87 | | ^1A1 | 2 | 0.2354818 | 6.40779 | 51682.278 | 91.79 | | ^1A1 | 3 | 0.2537016 | 6.90357 | 55681.066 | 92.71 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1345252 | 3.66062 | 29524.876 | 98.81 | | ^3A1 | 2 | 0.2218254 | 6.03618 | 48685.055 | 98.41 | | ^3A1 | 3 | 0.2497591 | 6.79629 | 54815.792 | 98.00 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1846474 | 5.02451 | 40525.414 | 91.37 | | ^1B1 | 2 | 0.2659508 | 7.23689 | 58369.443 | 92.02 | | ^1B1 | 3 | 0.3112382 | 8.46922 | 68308.897 | 91.73 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1666586 | 4.53501 | 36577.341 | 98.50 | | ^3B1 | 2 | 0.2592700 | 7.05510 | 56903.186 | 98.04 | | ^3B1 | 3 | 0.3020645 | 8.21959 | 66295.505 | 98.08 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1846474 | 5.02451 | 40525.414 | 91.37 | | ^1B2 | 2 | 0.2659508 | 7.23689 | 58369.443 | 92.02 | | ^1B2 | 3 | 0.3112382 | 8.46922 | 68308.897 | 91.73 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1666586 | 4.53501 | 36577.341 | 98.50 | | ^3B2 | 2 | 0.2592700 | 7.05510 | 56903.186 | 98.04 | | ^3B2 | 3 | 0.3020645 | 8.21959 | 66295.505 | 98.08 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3095871 | 8.42429 | 67946.503 | 91.77 | | ^1A2 | 2 | 0.5578555 | 15.18002 | 122435.120 | 71.52 | | ^1A2 | 3 | 0.5863993 | 15.95674 | 128699.767 | 84.80 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3093883 | 8.41888 | 67902.875 | 97.96 | | ^3A2 | 2 | 0.5678431 | 15.45180 | 124627.146 | 98.05 | | ^3A2 | 3 | 0.5891545 | 16.03171 | 129304.465 | 97.96 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8710491106 2 ^1A1 -7.7828295238 3 ^1A1 -7.7646097044 1 ^3A1 -7.8837860761 2 ^3A1 -7.7964858752 3 ^3A1 -7.7685521842 1 ^1B1 -7.8336639344 2 ^1B1 -7.7523605572 3 ^1B1 -7.7070730701 1 ^3B1 -7.8516526806 2 ^3B1 -7.7590413165 3 ^3B1 -7.7162467618 1 ^1B2 -7.8336639344 2 ^1B2 -7.7523605572 3 ^1B2 -7.7070730701 1 ^3B2 -7.8516526806 2 ^3B2 -7.7590413165 3 ^3B2 -7.7162467618 1 ^1A2 -7.7087242593 2 ^1A2 -7.4604558513 3 ^1A2 -7.4319120181 1 ^3A2 -7.7089230451 2 ^3A2 -7.4504682470 3 ^3A2 -7.4291568133 Total SCF energy: -7.9459082797 Total RSTAR energy: -8.0183113098 Total CC3 energy: -8.0184896886 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1469330 | 3.99825 | 32248.067 | 91.65 | | ^1A1 | 2 | 0.2353401 | 6.40393 | 51651.175 | 91.66 | | ^1A1 | 3 | 0.2535531 | 6.89953 | 55648.472 | 92.57 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1345095 | 3.66019 | 29521.429 | 98.79 | | ^3A1 | 2 | 0.2217662 | 6.03456 | 48672.048 | 98.38 | | ^3A1 | 3 | 0.2496588 | 6.79356 | 54793.774 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1844303 | 5.01860 | 40477.766 | 91.20 | | ^1B1 | 2 | 0.2658020 | 7.23284 | 58336.788 | 91.87 | | ^1B1 | 3 | 0.3111114 | 8.46577 | 68281.058 | 91.60 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1665777 | 4.53281 | 36559.584 | 98.47 | | ^3B1 | 2 | 0.2591675 | 7.05231 | 56880.695 | 98.00 | | ^3B1 | 3 | 0.3019704 | 8.21703 | 66274.849 | 98.04 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1844303 | 5.01860 | 40477.766 | 91.20 | | ^1B2 | 2 | 0.2658020 | 7.23284 | 58336.788 | 91.87 | | ^1B2 | 3 | 0.3111114 | 8.46577 | 68281.058 | 91.60 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1665777 | 4.53281 | 36559.584 | 98.47 | | ^3B2 | 2 | 0.2591675 | 7.05231 | 56880.695 | 98.00 | | ^3B2 | 3 | 0.3019704 | 8.21703 | 66274.849 | 98.04 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3094661 | 8.42100 | 67919.949 | 91.63 | | ^1A2 | 2 | 0.5559788 | 15.12895 | 122023.236 | 66.70 | | ^1A2 | 3 | 0.5856935 | 15.93753 | 128544.873 | 82.79 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3092874 | 8.41614 | 67880.739 | 97.92 | | ^3A2 | 2 | 0.5677425 | 15.44906 | 124605.068 | 98.01 | | ^3A2 | 3 | 0.5890367 | 16.02851 | 129278.621 | 97.91 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8715566816 2 ^1A1 -7.7831496179 3 ^1A1 -7.7649365906 1 ^3A1 -7.8839801584 2 ^3A1 -7.7967235205 3 ^3A1 -7.7688308814 1 ^1B1 -7.8340594129 2 ^1B1 -7.7526877247 3 ^1B1 -7.7073782924 1 ^3B1 -7.8519119671 2 ^3B1 -7.7593221683 3 ^3B1 -7.7165192529 1 ^1B2 -7.8340594129 2 ^1B2 -7.7526877247 3 ^1B2 -7.7073782924 1 ^3B2 -7.8519119671 2 ^3B2 -7.7593221683 3 ^3B2 -7.7165192529 1 ^1A2 -7.7090236266 2 ^1A2 -7.4625109104 3 ^1A2 -7.4327961488 1 ^3A2 -7.7092022814 2 ^3A2 -7.4507472199 3 ^3A2 -7.4294529460 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2045.587 528.518 Date and time (Linux) : Sat Jan 18 07:40:44 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 34 minutes 8 seconds Total wall time used in DALTON: 8 minutes 49 seconds Date and time (Linux) : Sat Jan 18 07:40:44 2020 Host name : nazare094.cluster