************************************************************************ *************** 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) : Wed Oct 9 09:36:08 2019 Host name : nazare087.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 3.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" 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: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 1.70000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- 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 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.7000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 1.799203 0.000000 Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 22.664883 0.000000 1.000000 0.000000 IC 22.664883 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 22297.89 MHz ( 0.743777 cm-1) @ Nuclear repulsion energy : 14.411764705882 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N pz 13 - 14 6 N pz 19 - 20 7 N pz 25 - 26 8 N dxx 27 + 28 9 N dyy 33 + 34 10 N dzz 37 + 38 11 N dxx 39 + 40 12 N dyy 45 + 46 13 N dzz 49 + 50 14 N fxxz 55 - 56 15 N fyyz 65 - 66 16 N fzzz 69 - 70 Symmetry B3u( 2) 17 N px 9 + 10 18 N px 15 + 16 19 N px 21 + 22 20 N dxz 31 - 32 21 N dxz 43 - 44 22 N fxxx 51 + 52 23 N fxyy 57 + 58 24 N fxzz 61 + 62 Symmetry B2u( 3) 25 N py 11 + 12 26 N py 17 + 18 27 N py 23 + 24 28 N dyz 35 - 36 29 N dyz 47 - 48 30 N fxxy 53 + 54 31 N fyyy 63 + 64 32 N fyzz 67 + 68 Symmetry B1g( 4) 33 N dxy 29 + 30 34 N dxy 41 + 42 35 N fxyz 59 - 60 Symmetry B1u( 5) 36 N s 1 - 2 37 N s 3 - 4 38 N s 5 - 6 39 N s 7 - 8 40 N pz 13 + 14 41 N pz 19 + 20 42 N pz 25 + 26 43 N dxx 27 - 28 44 N dyy 33 - 34 45 N dzz 37 - 38 46 N dxx 39 - 40 47 N dyy 45 - 46 48 N dzz 49 - 50 49 N fxxz 55 + 56 50 N fyyz 65 + 66 51 N fzzz 69 + 70 Symmetry B2g( 6) 52 N px 9 - 10 53 N px 15 - 16 54 N px 21 - 22 55 N dxz 31 + 32 56 N dxz 43 + 44 57 N fxxx 51 - 52 58 N fxyy 57 - 58 59 N fxzz 61 - 62 Symmetry B3g( 7) 60 N py 11 - 12 61 N py 17 - 18 62 N py 23 - 24 63 N dyz 35 + 36 64 N dyz 47 + 48 65 N fxxy 53 - 54 66 N fyyy 63 - 64 67 N fyzz 67 - 68 Symmetry Au ( 8) 68 N dxy 29 - 30 69 N dxy 41 - 42 70 N fxyz 59 + 60 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(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 -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 405067 ( 13.1% ) HERMIT - Megabytes written: 4.644 Time used in TWOINT is 0.39 seconds Total CPU time used in HERMIT: 0.41 seconds Total wall time used in HERMIT: 0.11 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.668244 -1.118957 -0.549745 Huckel EHT eigenvalues for symmetry : 2 -0.561167 Huckel EHT eigenvalues for symmetry : 3 -0.561167 Huckel EHT eigenvalues for symmetry : 5 -15.668496 -0.889778 -0.382379 Huckel EHT eigenvalues for symmetry : 6 -0.456233 Huckel EHT eigenvalues for symmetry : 7 -0.456233 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:36:08 2019 Host name : nazare087.cluster Title lines from ".mol" input file: N2/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 EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ 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 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 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 ) @ 1 -108.390419845 1.32D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008469 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.475025045 2.22D-01 -8.46D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012402 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.478088238 5.51D-02 -3.06D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011404 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.478447778 1.15D-02 -3.60D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011076 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.478464923 1.41D-03 -1.71D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011002 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.478465172 1.95D-04 -2.49D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011003 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.478465177 3.28D-05 -4.57D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011001 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.478465177 5.87D-06 -8.87D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011002 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.478465177 6.08D-07 -3.67D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.478465177015 6.08D-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 : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.81831461 -1.14069533 -0.52395480 0.38411066 0.62390135 1.13770657 1.43176063 1.77874455 2.62313683 3.88744474 4.05920227 4.70857123 5.11028014 5.80105001 8.01807886 11.51302619 2 B3u -0.43499262 0.57080216 1.06508830 2.54796940 3.92337950 4.15402821 4.76696410 5.46716815 3 B2u -0.43499262 0.57080216 1.06508830 2.54796940 3.92337950 4.15402821 4.76696410 5.46716815 4 B1g 1.13770657 4.05920227 4.70857123 5 B1u -15.81790434 -0.94885838 0.10077728 0.47975722 0.76254759 1.31032951 1.87245702 1.95980586 3.40006012 4.28099722 4.80857931 4.81246015 5.52376095 7.09290588 8.69574712 11.76535119 6 B2g -0.06283538 0.64565255 1.63192759 2.73248728 4.17912639 4.49896850 5.18768438 5.66438176 7 B3g -0.06283538 0.64565255 1.63192759 2.73248728 4.17912639 4.49896850 5.18768438 5.66438176 8 Au 1.31032951 4.28099722 4.80857931 E(LUMO) : -0.06283538 au (symmetry 7) - E(HOMO) : -0.43499262 au (symmetry 3) ------------------------------------------ gap : 0.37215724 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.164 0.033 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.478465177015 @ Nuclear repulsion: 14.411764705882 @ Electronic energy: -122.890229882898 @ Final gradient norm: 0.000000607876 Date and time (Linux) : Wed Oct 9 09:36:08 2019 Host name : nazare087.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7048 -0.0041 0.0036 -0.0225 0.0072 0.0000 0.0345 2 N :s -0.0101 0.6697 0.1675 0.2415 0.0297 0.0000 0.2870 3 N :s 0.0025 0.0086 0.0005 0.5732 0.0990 -0.0000 0.1165 4 N :s 0.0006 -0.0512 0.0666 -2.3305 -0.1676 -0.0000 -0.4749 5 N :pz -0.0025 -0.0730 0.6400 0.0509 -0.0052 -0.0000 -0.2044 6 N :pz 0.0015 -0.0132 0.0020 0.0901 -1.2235 0.0000 -0.4705 7 N :pz 0.0006 0.0081 -0.0010 -0.1520 0.9911 -0.0000 0.4519 8 N :dxx 0.0008 0.0000 0.0015 0.0640 0.0077 0.0084 0.0161 9 N :dyy 0.0008 0.0000 0.0015 0.0640 0.0077 -0.0084 0.0161 10 N :dzz 0.0008 0.0028 -0.0043 0.0649 0.0157 -0.0000 -0.0056 11 N :dxx 0.0014 -0.0008 0.0007 0.4128 0.0463 -0.3462 0.2706 12 N :dyy 0.0014 -0.0008 0.0007 0.4128 0.0463 0.3462 0.2706 13 N :dzz 0.0015 0.0093 -0.0193 0.4276 0.1450 -0.0000 -0.2934 14 N :fxxz 0.0001 0.0013 -0.0007 -0.0089 0.0785 0.0060 0.0384 15 N :fyyz 0.0001 0.0013 -0.0007 -0.0089 0.0785 -0.0060 0.0384 16 N :fzzz 0.0000 -0.0001 0.0007 -0.0048 0.0831 -0.0000 0.0256 Orbital 8 9 10 11 12 13 1 N :s -0.5475 -0.0586 0.2599 -0.0000 0.0000 -0.1433 2 N :s -2.7139 -0.1659 0.8675 -0.0000 0.0000 -0.4409 3 N :s 0.9522 0.0134 -0.3469 0.0000 -0.0000 0.2684 4 N :s -1.0614 0.0497 -0.0907 0.0000 -0.0000 -0.1043 5 N :pz -0.0163 -3.1232 -0.4672 0.0000 -0.0000 0.5629 6 N :pz 0.0716 4.7302 1.3910 -0.0000 0.0000 -2.3906 7 N :pz 0.0557 0.2497 -0.1017 0.0000 -0.0000 0.2329 8 N :dxx 0.1334 0.0086 -0.1115 -0.0298 0.4103 -0.1907 9 N :dyy 0.1334 0.0086 -0.1115 0.0298 -0.4103 -0.1907 10 N :dzz 0.1404 0.0011 0.0245 0.0000 -0.0000 0.4895 11 N :dxx 0.8537 -0.0715 -0.0993 -0.0033 -0.1976 0.2572 12 N :dyy 0.8537 -0.0715 -0.0993 0.0033 0.1976 0.2572 13 N :dzz 0.7209 0.1092 -0.1591 -0.0000 -0.0000 -0.1754 14 N :fxxz -0.0150 -0.3149 0.1063 -0.3487 -0.0318 0.2609 15 N :fyyz -0.0150 -0.3149 0.1063 0.3487 0.0318 0.2609 16 N :fzzz -0.0015 -0.3131 -0.3209 0.0000 -0.0000 0.3146 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6258 -0.1938 0.1767 -3.0964 -0.3360 -0.0000 0.0993 2 N :px -0.0352 -1.0898 -0.1300 4.7823 0.4349 0.0000 -0.2886 3 N :px 0.0675 0.8995 0.0214 0.3967 0.0424 0.0000 -0.0248 4 N :dxz -0.0039 -0.0030 -0.0043 0.0066 -0.0270 -0.0000 0.8216 5 N :dxz -0.0258 0.0401 0.6272 0.0598 -0.0570 0.0000 -0.3763 6 N :fxxx 0.0021 0.0768 0.0100 -0.3392 0.0910 -0.1442 0.0394 7 N :fxyy 0.0021 0.0768 0.0100 -0.3392 0.0910 0.4326 0.0394 8 N :fxzz 0.0046 0.0733 0.0023 -0.3045 -0.4473 -0.0000 0.0002 Orbital 8 1 N :px -0.8622 2 N :px 4.8800 3 N :px -0.2497 4 N :dxz 0.0218 5 N :dxz 0.0155 6 N :fxxx -0.6818 7 N :fxyy -0.6818 8 N :fxzz -0.7296 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6258 -0.1938 0.1767 -3.0964 -0.3360 -0.0000 0.0993 2 N :py -0.0352 -1.0898 -0.1300 4.7823 0.4349 0.0000 -0.2886 3 N :py 0.0675 0.8995 0.0214 0.3967 0.0424 0.0000 -0.0248 4 N :dyz -0.0039 -0.0030 -0.0043 0.0066 -0.0270 -0.0000 0.8216 5 N :dyz -0.0258 0.0401 0.6272 0.0598 -0.0570 0.0000 -0.3763 6 N :fxxy 0.0021 0.0768 0.0100 -0.3392 0.0910 0.4326 0.0394 7 N :fyyy 0.0021 0.0768 0.0100 -0.3392 0.0910 -0.1442 0.0394 8 N :fyzz 0.0046 0.0733 0.0023 -0.3045 -0.4473 0.0000 0.0002 Orbital 8 1 N :py -0.8622 2 N :py 4.8800 3 N :py -0.2497 4 N :dyz 0.0218 5 N :dyz 0.0155 6 N :fxxy -0.6818 7 N :fyyy -0.6818 8 N :fyzz -0.7296 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0168 0.0596 0.8205 2 N :dxy 0.6924 0.0066 -0.3952 3 N :fxyz -0.0119 0.6973 -0.0635 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7048 -0.0006 0.0094 0.0345 0.1469 0.0000 0.3793 2 N :s -0.0104 0.7290 -0.2450 -0.0657 0.6897 0.0000 1.9945 3 N :s 0.0027 0.0163 -0.0382 -0.4881 0.6111 -0.0000 -1.1033 4 N :s -0.0005 -0.0338 -0.1846 1.9887 -5.1065 -0.0000 3.8485 5 N :pz -0.0030 0.1378 0.7388 -0.3134 -0.0953 -0.0000 0.1138 6 N :pz 0.0030 -0.0070 -0.1136 -0.4411 -0.7556 -0.0000 -0.0612 7 N :pz 0.0013 -0.0108 0.3858 0.6522 2.4141 -0.0000 -1.2878 8 N :dxx 0.0008 0.0021 -0.0077 -0.0574 0.0446 0.0043 -0.1369 9 N :dyy 0.0008 0.0021 -0.0077 -0.0574 0.0446 -0.0043 -0.1369 10 N :dzz 0.0009 0.0002 0.0005 -0.0480 0.0656 -0.0000 -0.1311 11 N :dxx 0.0017 0.0046 -0.0232 -0.3347 0.5089 -0.3681 -1.1091 12 N :dyy 0.0017 0.0046 -0.0232 -0.3347 0.5089 0.3681 -1.1091 13 N :dzz 0.0013 0.0012 -0.0153 -0.4289 0.4560 0.0000 -0.6488 14 N :fxxz -0.0002 0.0003 0.0080 0.0243 0.0445 -0.0048 0.0054 15 N :fyyz -0.0002 0.0003 0.0080 0.0243 0.0445 0.0048 0.0054 16 N :fzzz -0.0001 0.0005 0.0070 0.0331 0.0459 0.0000 0.0155 Orbital 8 9 10 11 12 1 N :s -0.3934 -0.0124 -0.0000 -0.0000 -0.0464 2 N :s -1.6958 -0.2229 -0.0000 -0.0000 -0.2365 3 N :s 0.2089 0.1002 -0.0000 0.0000 0.2387 4 N :s 2.3868 -0.5337 0.0000 -0.0000 -1.2857 5 N :pz -0.9891 2.8360 0.0000 0.0000 0.4045 6 N :pz 1.1913 -4.2701 -0.0000 -0.0000 -0.1378 7 N :pz -1.3735 -0.5061 -0.0000 0.0000 0.4684 8 N :dxx 0.0533 -0.0087 -0.0659 -0.4120 -0.1677 9 N :dyy 0.0533 -0.0087 0.0659 0.4120 -0.1677 10 N :dzz 0.0342 0.0176 -0.0000 0.0000 0.4379 11 N :dxx -0.1009 0.1025 0.0173 0.2257 0.3157 12 N :dyy -0.1009 0.1025 -0.0173 -0.2257 0.3157 13 N :dzz 0.8203 0.5134 -0.0000 -0.0000 -0.0710 14 N :fxxz -0.0800 0.1419 0.3519 -0.0639 0.0965 15 N :fyyz -0.0800 0.1419 -0.3519 0.0639 0.0965 16 N :fzzz -0.0786 0.3033 0.0000 -0.0000 -0.1404 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.7009 -0.1653 -0.1397 -3.1900 0.0000 -0.1836 -0.0533 2 N :px -0.0803 -1.1176 0.3309 4.9140 0.0000 -0.1026 0.8600 3 N :px 0.1489 1.2585 -0.3806 0.2085 0.0000 0.0565 -0.2965 4 N :dxz 0.0019 0.0069 -0.0011 0.0058 -0.0000 -0.4473 -0.7328 5 N :dxz 0.0109 0.0092 0.8845 -0.0264 0.0000 0.1604 0.6294 6 N :fxxx 0.0059 0.0751 -0.0251 -0.3213 -0.1445 -0.0457 -0.0659 7 N :fxyy 0.0059 0.0751 -0.0251 -0.3213 0.4334 -0.0457 -0.0659 8 N :fxzz 0.0044 0.0784 -0.0013 -0.3587 0.0000 0.4217 -0.4003 Orbital 8 1 N :px -1.2432 2 N :px 5.5304 3 N :px -0.3023 4 N :dxz 0.1149 5 N :dxz -0.1636 6 N :fxxx -0.7662 7 N :fxyy -0.7662 8 N :fxzz -0.6012 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.7009 -0.1653 -0.1397 -3.1900 0.0000 -0.1836 -0.0533 2 N :py -0.0803 -1.1176 0.3309 4.9140 -0.0000 -0.1026 0.8600 3 N :py 0.1489 1.2585 -0.3806 0.2085 -0.0000 0.0565 -0.2965 4 N :dyz 0.0019 0.0069 -0.0011 0.0058 -0.0000 -0.4473 -0.7328 5 N :dyz 0.0109 0.0092 0.8845 -0.0264 0.0000 0.1604 0.6294 6 N :fxxy 0.0059 0.0751 -0.0251 -0.3213 0.4334 -0.0457 -0.0659 7 N :fyyy 0.0059 0.0751 -0.0251 -0.3213 -0.1445 -0.0457 -0.0659 8 N :fyzz 0.0044 0.0784 -0.0013 -0.3587 0.0000 0.4217 -0.4003 Orbital 8 1 N :py -1.2432 2 N :py 5.5304 3 N :py -0.3023 4 N :dyz 0.1149 5 N :dyz -0.1636 6 N :fxxy -0.7662 7 N :fyyy -0.7662 8 N :fyzz -0.6012 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0086 -0.1318 0.8240 2 N :dxy 0.7361 0.0345 -0.4515 3 N :fxyz 0.0097 0.7037 0.1278 Total CPU time used in SIRIUS : 0.21 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 09:36:08 2019 Host name : nazare087.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.8183 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.8179 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster MP2 energy : -109.2076571159356178 Iter. 1: Coupled cluster CC2 energy : -109.2017441807042388 Iter. 2: Coupled cluster CC2 energy : -109.2631617222127716 Iter. 3: Coupled cluster CC2 energy : -109.2875823824396235 Iter. 4: Coupled cluster CC2 energy : -109.2888977224377527 Iter. 5: Coupled cluster CC2 energy : -109.2893365911610175 Iter. 6: Coupled cluster CC2 energy : -109.2892490743022620 Iter. 7: Coupled cluster CC2 energy : -109.2892588739476167 Iter. 8: Coupled cluster CC2 energy : -109.2892694958882345 Iter. 9: Coupled cluster CC2 energy : -109.2892664055557930 Iter. 10: Coupled cluster CC2 energy : -109.2892673301648472 Iter. 11: Coupled cluster CC2 energy : -109.2892669783891648 Iter. 12: Coupled cluster CC2 energy : -109.2892669989512910 Iter. 13: Coupled cluster CC2 energy : -109.2892669956837182 CC2 energy converged to within 0.10D-07 is -109.289266995684 Final 2-norm of the CC vector function: 1.04562011D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.4784651770 Total MP2 energy: -109.2076571159 Total CC2 energy: -109.2892669957 +--------------------------------------------+ ! 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: 6915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5529531254 15.0466199451 2 0.6143413481 16.7170784588 3 0.6413334696 17.4515714476 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.736313870294950 @@ 1 2 -108.674925647600602 @@ 1 3 -108.647933526098470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.7634 % Double Excitation Contribution : 24.2366 % ||T1||/||T2|| : 1.7680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.846427 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | 3349 | -0.129427 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 3363 | -0.136374 | | 6 5 2 1 | 1 1 1 1 | 29 1 | 3650 | -0.149404 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.226140 | | 7 5 3 1 | 1 1 1 1 | 37 1 | 3910 | -0.149404 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.226140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.174084 Printed all double excitations greater than 0.098461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.1962 % Double Excitation Contribution : 43.8038 % ||T1||/||T2|| : 1.1327 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 | 14 | | 0.506626 | | 2 2 | 1 1 | 27 | | 0.340102 | | 3 3 | 1 1 | 34 | | 0.340102 | | 5 5 | 1 1 | 41 | | -0.211630 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.275108 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.471543 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.275108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.149928 Printed all double excitations greater than 0.132369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4433 % Double Excitation Contribution : 19.5567 % ||T1||/||T2|| : 2.0281 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 | 14 | | -0.841527 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 2 1 2 | 29 16 | 3665 | -0.120121 | | 7 5 3 1 | 1 2 1 2 | 37 16 | 3925 | -0.120123 | | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.141657 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.242386 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | -0.101416 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.141650 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | -0.101416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9255 Printed all single excitations greater than 0.179380 Printed all double excitations greater than 0.088446 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5085785659 13.8391267579 2 0.6187846536 16.8379869532 3 0.6616724866 18.0050242550 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.780688429774557 @@ 1 2 -108.670482342051969 @@ 1 3 -108.627594509049914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3230 % Double Excitation Contribution (+/-): 2.2034 % / 4.4737 % ||T1||/||T2|| : 3.7385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.938511 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 29 1 | (+) 3650 | 0.053519 | | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.078795 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.079156 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.100451 | | 7 5 3 1 | 1 1 1 1 | 37 1 | (+) 3910 | 0.053519 | | 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.078795 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.079156 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.100451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.193208 Printed all double excitations greater than 0.051680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7478 % Double Excitation Contribution (+/-): 2.0388 % / 2.2135 % ||T1||/||T2|| : 4.7452 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 | 14 | | -0.924485 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | 0.041928 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | 0.041928 | | 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 3665 | -0.054360 | | 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 3665 | -0.053026 | | 7 5 3 1 | 1 2 1 2 | 37 16 | (+) 3925 | -0.054360 | | 7 5 3 1 | 1 2 1 2 | 37 16 | (-) 3925 | -0.053026 | | 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.046013 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.075198 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.056002 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.056002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.195702 Printed all double excitations greater than 0.041242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.8807 % Double Excitation Contribution (+/-): 28.3591 % / 1.7601 % ||T1||/||T2|| : 1.5232 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 | 14 | | -0.300204 | | 2 2 | 1 1 | 27 | | -0.532979 | | 3 3 | 1 1 | 34 | | -0.532979 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.518372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.167189 Printed all double excitations greater than 0.109762 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4526363701 12.3168621741 2 0.6740442232 18.3416763314 3 0.7238289394 19.6963873736 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.836630625587205 @@ 2 2 -108.615222772504666 @@ 2 3 -108.565438056236019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.0946 % Double Excitation Contribution : 29.9054 % ||T1||/||T2|| : 1.5310 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 | 8 | | -0.171361 | | 6 5 | 1 1 | 31 | | -0.805295 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 7 1 2 1 | 15 1 | 2941 | -0.111727 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.301597 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.252127 | | 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | -0.204458 | | 8 5 3 1 | 1 12 1 1 | 31 12 | 3397 | -0.155538 | | 2 5 5 1 | 4 1 1 1 | 37 1 | 2963 | -0.155473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.167445 Printed all double excitations greater than 0.109372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1781 % Double Excitation Contribution : 7.8219 % ||T1||/||T2|| : 3.4329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.957996 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.061461 | | 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | 0.125105 | | 5 5 2 1 | 5 10 1 2 | 21 24 | 3867 | 0.064055 | | 5 5 2 1 | 8 11 1 2 | 24 25 | 3910 | 0.087814 | | 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | 0.135074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.192019 Printed all double excitations greater than 0.055935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.3538 % Double Excitation Contribution : 23.6462 % ||T1||/||T2|| : 1.7969 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 | 8 | | -0.780287 | | 6 5 | 1 1 | 31 | | 0.365542 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.275362 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.243417 | | 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.118203 | | 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.122634 | | 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.105753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.174761 Printed all double excitations greater than 0.097255 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4107269658 11.1764492705 2 0.6539650065 17.7952930526 3 0.6998158061 19.0429567769 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.878540029932296 @@ 2 2 -108.635301989150861 @@ 2 3 -108.589451189548839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6374 % Double Excitation Contribution (+/-): 1.8464 % / 5.5162 % ||T1||/||T2|| : 3.5471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | -0.947668 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 7 1 2 1 | 15 1 | (-) 2941 | 0.062288 | | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.098521 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.095045 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.118334 | | 5 5 2 1 | 13 1 1 1 | 29 1 | (-) 2955 | 0.059524 | | 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | 0.075171 | | 2 5 5 1 | 4 1 1 1 | 37 1 | (+) 2963 | -0.057923 | | 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | 0.085249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.192497 Printed all double excitations greater than 0.054268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3840 % Double Excitation Contribution (+/-): 0.8343 % / 1.7816 % ||T1||/||T2|| : 6.1014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.969394 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 6 12 1 2 | 6 26 | (+) 3932 | 0.054188 | | 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | -0.059149 | | 5 5 2 1 | 8 11 1 2 | 24 25 | (+) 3910 | 0.038862 | | 5 5 2 1 | 8 11 1 2 | 24 25 | (-) 3910 | -0.041357 | | 2 5 5 1 | 5 11 1 2 | 38 25 | (-) 3924 | -0.054334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.197367 Printed all double excitations greater than 0.032348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5067 % Double Excitation Contribution (+/-): 3.3677 % / 10.1256 % ||T1||/||T2|| : 2.5320 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 | 8 | | -0.843975 | | 6 5 | 1 1 | 31 | | 0.298466 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.228794 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.160938 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.161098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.186018 Printed all double excitations greater than 0.073467 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4526371601 12.3168836725 2 0.6740445614 18.3416855341 3 0.7238260722 19.6963093526 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.836629835536641 @@ 3 2 -108.615222434313381 @@ 3 3 -108.565440923454432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.0944 % Double Excitation Contribution : 29.9056 % ||T1||/||T2|| : 1.5310 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 | 8 | | -0.171359 | | 7 5 | 1 1 | 31 | | -0.805294 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 1 2 1 | 15 1 | 2941 | -0.111725 | | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.252128 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.301598 | | 5 5 3 1 | 10 1 1 1 | 29 1 | 2955 | -0.155474 | | 5 5 3 1 | 12 12 1 1 | 31 12 | 3397 | -0.155545 | | 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | -0.204458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.167445 Printed all double excitations greater than 0.109372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1781 % Double Excitation Contribution : 7.8219 % ||T1||/||T2|| : 3.4329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.957996 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.061460 | | 3 5 5 1 | 7 14 1 2 | 40 28 | 4046 | 0.064034 | | 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | 0.125105 | | 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | 0.135074 | | 3 6 5 2 | 2 1 1 1 | 35 29 | 4081 | 0.087805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.192019 Printed all double excitations greater than 0.055935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.3549 % Double Excitation Contribution : 23.6451 % ||T1||/||T2|| : 1.7970 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 | 8 | | 0.780284 | | 7 5 | 1 1 | 31 | | -0.365556 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.243398 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.275349 | | 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | -0.105752 | | 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | -0.122633 | | 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | -0.118209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.174763 Printed all double excitations greater than 0.097252 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4107291140 11.1765077279 2 0.6539647529 17.7952861512 3 0.6998106031 19.0428151947 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.878537881661430 @@ 3 2 -108.635302242772411 @@ 3 3 -108.589456392599374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6376 % Double Excitation Contribution (+/-): 1.8465 % / 5.5160 % ||T1||/||T2|| : 3.5472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.947666 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 1 2 1 | 15 1 | (-) 2941 | -0.062289 | | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.118324 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.098522 | | 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.085249 | | 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.075167 | | 3 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.059526 | | 6 6 3 1 | 2 2 1 2 | 16 10 | (+) 5447 | -0.057922 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.095046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.192497 Printed all double excitations greater than 0.054268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3840 % Double Excitation Contribution (+/-): 0.8343 % / 1.7817 % ||T1||/||T2|| : 6.1013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.969393 | +-----------------------------------------------------------------------------+ | 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | -0.059148 | | 8 6 2 2 | 1 2 1 1 | 17 30 | (-) 4103 | -0.054333 | | 3 6 5 2 | 2 1 1 1 | 35 29 | (+) 4081 | 0.038863 | | 3 6 5 2 | 2 1 1 1 | 35 29 | (-) 4081 | -0.041358 | | 8 5 1 2 | 3 8 1 1 | 3 24 | (+) 5784 | -0.054187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.197367 Printed all double excitations greater than 0.032348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5065 % Double Excitation Contribution (+/-): 3.3675 % / 10.1260 % ||T1||/||T2|| : 2.5320 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 | 8 | | 0.843960 | | 7 5 | 1 1 | 31 | | -0.298482 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.161156 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.228780 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.160927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.186018 Printed all double excitations greater than 0.073467 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** 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 0.6523866807 17.7523446233 2 0.6606789733 17.9779893822 3 0.7437468513 20.2383813252 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.636880314935425 @@ 4 2 -108.628588022372085 @@ 4 3 -108.545520144401948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.1604 % Double Excitation Contribution : 71.8396 % ||T1||/||T2|| : 0.6261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.366288 | | 3 2 | 1 1 | 7 | | 0.366292 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.439719 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.381757 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.439712 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.381751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.106133 Printed all double excitations greater than 0.169516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.5151 % Double Excitation Contribution : 72.4849 % ||T1||/||T2|| : 0.6161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.361897 | | 3 2 | 1 1 | 7 | | 0.361900 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.414362 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.414362 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.414357 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.414357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.104910 Printed all double excitations greater than 0.170276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0150 % Double Excitation Contribution : 99.9850 % ||T1||/||T2|| : 0.0122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | -0.008658 | | 3 2 | 5 1 | 11 | | 0.008658 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.499969 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.499965 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.499948 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.499966 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002449 Printed all double excitations greater than 0.199985 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** 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 0.6596292410 17.9494247129 2 0.6620567479 18.0154805360 3 0.7441764187 20.2500704503 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.629637754686854 @@ 4 2 -108.627210247781335 @@ 4 3 -108.545090576943934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.7132 % Double Excitation Contribution (+/-): 1.0399 % / 39.2470 % ||T1||/||T2|| : 1.2175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.533321 | | 3 2 | 1 1 | 7 | | 0.533266 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.347730 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.254722 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.347761 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.254749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.154549 Printed all double excitations greater than 0.126944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.4491 % Double Excitation Contribution (+/-): 1.0842 % / 36.4667 % ||T1||/||T2|| : 1.2896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.545809 | | 3 2 | 1 1 | 7 | | 0.545802 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.317068 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.267546 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.317072 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.267550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.158049 Printed all double excitations greater than 0.122558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0163 % Double Excitation Contribution (+/-): 0.0000 % / 99.9837 % ||T1||/||T2|| : 0.0128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | 0.008006 | | 3 2 | 5 1 | 11 | | 0.008006 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.460221 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.537055 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.459965 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.536690 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002551 Printed all double excitations greater than 0.199984 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3191963912 8.6857756398 2 0.3520587262 9.5800052625 3 0.4163606844 11.3297505543 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.970070604468461 @@ 5 2 -108.937208269505348 @@ 5 3 -108.872906311241437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3662 % Double Excitation Contribution : 3.6338 % ||T1||/||T2|| : 5.1497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.691047 | | 7 3 | 1 1 | 37 | | 0.691047 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 7 2 1 1 | 7 28 | 1546 | 0.039747 | | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.052569 | | 6 3 2 3 | 5 2 1 1 | 33 35 | 1971 | -0.039747 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.052569 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.052923 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.052923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196333 Printed all double excitations greater than 0.038125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7795 % Double Excitation Contribution : 5.2205 % ||T1||/||T2|| : 4.2609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.722890 | | 6 2 | 1 1 | 29 | | -0.450459 | | 7 3 | 1 1 | 37 | | -0.450459 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.082083 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.080218 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.080218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194709 Printed all double excitations greater than 0.045697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6356 % Double Excitation Contribution : 7.3644 % ||T1||/||T2|| : 3.5467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.197074 | | 5 1 | 1 2 | 15 | | 0.932358 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.123047 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.115045 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.115045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.192495 Printed all double excitations greater than 0.054275 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1851633893 5.0385521286 2 0.2390783021 6.5056515348 3 0.3180618789 8.6549039883 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.104103606357612 @@ 5 2 -109.050188693582086 @@ 5 3 -108.971205116820485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1746 % Double Excitation Contribution (+/-): 0.2921 % / 0.5333 % ||T1||/||T2|| : 10.9618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.684636 | | 7 3 | 1 1 | 37 | | 0.684636 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.020816 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.018911 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.020816 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.018911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1384 % Double Excitation Contribution (+/-): 0.2221 % / 0.6395 % ||T1||/||T2|| : 10.7267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.698147 | | 7 3 | 1 1 | 37 | | -0.698147 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.021743 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.021962 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.021743 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.021962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199137 Printed all double excitations greater than 0.018564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4546 % Double Excitation Contribution (+/-): 0.5032 % / 1.0422 % ||T1||/||T2|| : 7.9817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.959751 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.043133 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.043133 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.035774 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.035774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024863 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2717963856 7.3959558755 2 0.4056443996 11.0381456094 3 0.6158761951 16.7588437716 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.017470610082455 @@ 6 2 -108.883622596109404 @@ 6 3 -108.673390800549925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1147 % Double Excitation Contribution : 6.8853 % ||T1||/||T2|| : 3.6775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.949317 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.095316 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.131121 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.055431 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.109292 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.058773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.192992 Printed all double excitations greater than 0.052480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6258 % Double Excitation Contribution : 3.3742 % ||T1||/||T2|| : 5.3513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.972667 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.038496 | | 7 2 3 1 | 1 3 1 2 | 37 10 | 550 | 0.040266 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.043505 | | 5 1 1 2 | 4 11 2 1 | 18 25 | 1386 | 0.041876 | | 1 1 5 2 | 12 5 1 1 | 56 19 | 1082 | 0.047894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196597 Printed all double excitations greater than 0.036738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6495 % Double Excitation Contribution : 22.3505 % ||T1||/||T2|| : 1.8639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | -0.804298 | | 6 1 | 1 2 | 9 | | 0.285823 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | -0.136607 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.311363 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.223688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.176238 Printed all double excitations greater than 0.094553 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2366746369 6.4402444770 2 0.3627972776 9.8722161120 3 0.6074202800 16.5287466159 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.052592358799970 @@ 6 2 -108.926469718052388 @@ 6 3 -108.681846715687485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1036 % Double Excitation Contribution (+/-): 0.5844 % / 1.3119 % ||T1||/||T2|| : 7.1925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.969648 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.036323 | | 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.036078 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.040914 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.052592 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.033611 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.041218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198095 Printed all double excitations greater than 0.027542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0112 % Double Excitation Contribution (+/-): 0.2408 % / 0.7481 % ||T1||/||T2|| : 10.0065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.977709 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 11 2 1 | 18 25 | (-) 1386 | 0.020584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7381 % Double Excitation Contribution (+/-): 1.0529 % / 4.2090 % ||T1||/||T2|| : 4.2432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | -0.921497 | | 6 1 | 1 2 | 9 | | 0.245186 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.081089 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.074510 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.123638 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.072300 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.046748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.194667 Printed all double excitations greater than 0.045878 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 Start vector guessed from diagonal ... selected element no. 21 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2717963856 7.3959558755 2 0.4056443996 11.0381456094 3 0.6158761951 16.7588437716 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.017470610082455 @@ 7 2 -108.883622596109404 @@ 7 3 -108.673390800549925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1147 % Double Excitation Contribution : 6.8853 % ||T1||/||T2|| : 3.6775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.949317 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.095316 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.109292 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.058773 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.131121 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.055431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.192992 Printed all double excitations greater than 0.052480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6258 % Double Excitation Contribution : 3.3742 % ||T1||/||T2|| : 5.3513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.972667 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.038496 | | 7 3 3 1 | 4 3 1 2 | 40 10 | 553 | 0.040266 | | 5 1 1 3 | 2 3 1 1 | 2 20 | 1085 | 0.041876 | | 5 1 1 3 | 7 8 2 1 | 21 25 | 1389 | 0.047894 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.043505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196597 Printed all double excitations greater than 0.036738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6495 % Double Excitation Contribution : 22.3505 % ||T1||/||T2|| : 1.8639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | -0.804298 | | 7 1 | 1 2 | 9 | | 0.285823 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | -0.136607 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.223688 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.311363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.176238 Printed all double excitations greater than 0.094553 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 Start vector guessed from diagonal ... selected element no. 21 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2366746369 6.4402444770 2 0.3627972776 9.8722161120 3 0.6074202800 16.5287466159 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.052592358799970 @@ 7 2 -108.926469718052402 @@ 7 3 -108.681846715687485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1036 % Double Excitation Contribution (+/-): 0.5844 % / 1.3119 % ||T1||/||T2|| : 7.1925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.969648 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.036323 | | 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.036078 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.041218 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.052592 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.033611 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.040914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.198095 Printed all double excitations greater than 0.027542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0112 % Double Excitation Contribution (+/-): 0.2408 % / 0.7481 % ||T1||/||T2|| : 10.0065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.977709 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 20 | (-) 1085 | 0.020584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7381 % Double Excitation Contribution (+/-): 1.0529 % / 4.2090 % ||T1||/||T2|| : 4.2432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | -0.921497 | | 7 1 | 1 2 | 9 | | 0.245186 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.081089 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.072300 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.123638 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.074510 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.046748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.194667 Printed all double excitations greater than 0.045878 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2854136193 7.7664996536 2 0.3191966068 8.6857815068 3 0.8750110313 23.8102613620 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.003853376379865 @@ 8 2 -108.970070388859639 @@ 8 3 -108.414255964334174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0236 % Double Excitation Contribution : 2.9764 % ||T1||/||T2|| : 5.7094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.692492 | | 7 2 | 1 1 | 7 | | -0.692489 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.047146 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.043158 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.043163 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.047142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197001 Printed all double excitations greater than 0.034505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3664 % Double Excitation Contribution : 3.6336 % ||T1||/||T2|| : 5.1498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.691048 | | 7 2 | 1 1 | 7 | | 0.691048 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.042525 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.049784 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.049788 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.042519 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.052918 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.052919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196333 Printed all double excitations greater than 0.038124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1033 % Double Excitation Contribution : 12.8967 % ||T1||/||T2|| : 2.5988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.655218 | | 7 2 | 2 1 | 8 | | 0.655156 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.123163 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.142706 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.142690 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.123186 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.071835 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.071828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.186658 Printed all double excitations greater than 0.071824 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2390761279 6.5055923725 2 0.2811553734 7.6506268882 3 0.8733491574 23.7650394705 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.050190867755234 @@ 8 2 -109.008111622288567 @@ 8 3 -108.415917838320311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1383 % Double Excitation Contribution (+/-): 0.2221 % / 0.6396 % ||T1||/||T2|| : 10.7261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.698150 | | 7 2 | 1 1 | 7 | | 0.698145 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.020115 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.023594 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.023596 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.020114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8699 % Double Excitation Contribution (+/-): 0.2630 % / 0.8671 % ||T1||/||T2|| : 9.3535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.698913 | | 7 2 | 1 1 | 7 | | -0.698897 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.027362 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.027366 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.026145 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.026145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198867 Printed all double excitations greater than 0.021261 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3787 % Double Excitation Contribution (+/-): 0.7934 % / 2.8279 % ||T1||/||T2|| : 5.1589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.687123 | | 7 2 | 2 1 | 8 | | 0.687126 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.056373 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.066394 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.066393 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.056376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196345 Printed all double excitations greater than 0.038060 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster RSTAR energy : -109.2892669956837182 Iter. 1: Coupled cluster CCSD energy : -108.7012115950142572 Iter. 2: Coupled cluster CCSD energy : -108.9869574084821409 Iter. 3: Coupled cluster CCSD energy : -108.9919696730357401 Iter. 4: Coupled cluster CCSD energy : -109.0045127543848338 Iter. 5: Coupled cluster CCSD energy : -109.0143159036580300 Iter. 6: Coupled cluster CCSD energy : -109.0191918557706003 Iter. 7: Coupled cluster CCSD energy : -109.0203417114675517 Iter. 8: Coupled cluster CCSD energy : -109.0208732238036475 Iter. 9: Coupled cluster CCSD energy : -109.0210157450664923 Iter. 10: Coupled cluster CCSD energy : -109.0209207123714208 Iter. 11: Coupled cluster CCSD energy : -109.0209525945092395 Iter. 12: Coupled cluster CCSD energy : -109.0209530568023268 Iter. 13: Coupled cluster CCSD energy : -109.0209533962026143 Iter. 14: Coupled cluster CCSD energy : -109.0209532923627620 Iter. 15: Coupled cluster CCSD energy : -109.0209540544630187 Iter. 16: Coupled cluster CCSD energy : -109.0209543462875956 Iter. 17: Coupled cluster CCSD energy : -109.0209546684285442 Iter. 18: Coupled cluster CCSD energy : -109.0209544452136754 Iter. 19: Coupled cluster CCSD energy : -109.0209546186105598 Iter. 20: Coupled cluster CCSD energy : -109.0209546564789207 Iter. 21: Coupled cluster CCSD energy : -109.0209546675653627 Iter. 22: Coupled cluster CCSD energy : -109.0209546695381562 CCSD energy converged to within 0.10D-07 is -109.020954669538 Final 2-norm of the CC vector function: 7.16736968D-09 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.4784651770 Total RSTAR energy: -109.2892669957 Total CCSD energy: -109.0209546695 +--------------------------------------------+ ! 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: 6915 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 0.1914082329 5.2084829674 2 0.3563277732 9.6961719425 3 0.3828265818 10.4172412031 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.829546436602556 @@ 1 2 -108.664626896291253 @@ 1 3 -108.638128087738068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9172 % Double Excitation Contribution : 99.0828 % ||T1||/||T2|| : 0.0962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.062247 | | 2 2 | 2 1 | 28 | | 0.019470 | | 3 3 | 1 1 | 34 | | -0.062248 | | 3 3 | 2 1 | 35 | | 0.019470 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.403376 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.219706 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.403379 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.705130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.019154 Printed all double excitations greater than 0.199081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7429 % Double Excitation Contribution : 99.2571 % ||T1||/||T2|| : 0.0865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.055044 | | 2 2 | 2 1 | 28 | | -0.020548 | | 3 3 | 1 1 | 34 | | 0.055020 | | 3 3 | 2 1 | 35 | | -0.020541 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.286599 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.213354 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.286487 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.537717 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.288663 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.537733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.017238 Printed all double excitations greater than 0.199256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3648 % Double Excitation Contribution : 97.6352 % ||T1||/||T2|| : 0.1556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 2 | 17 | | 0.032789 | | 5 5 | 1 1 | 41 | | 0.142782 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.325193 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.325198 | | 5 6 2 1 | 1 1 1 2 | 17 9 | 5041 | 0.567524 | | 5 7 3 1 | 1 1 1 2 | 20 9 | 5915 | 0.567525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.030756 Printed all double excitations greater than 0.197621 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 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 0.3347937720 9.1102019597 2 0.3887364379 10.5780565695 3 0.5061121526 13.7720122371 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.686160897585935 @@ 1 2 -108.632218231588368 @@ 1 3 -108.514842516960215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0907 % Double Excitation Contribution (+/-): 0.1398 % / 96.7696 % ||T1||/||T2|| : 0.1786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.166416 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.678556 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.678556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.035161 Printed all double excitations greater than 0.196885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3213 % Double Excitation Contribution (+/-): 64.5822 % / 30.0965 % ||T1||/||T2|| : 0.2371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.217470 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.289967 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.378328 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.289967 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.378328 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.681634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.046136 Printed all double excitations greater than 0.194606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5468 % Double Excitation Contribution (+/-): 0.9882 % / 4.4649 % ||T1||/||T2|| : 4.1639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.943916 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.079825 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.064043 | | 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.079825 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.064043 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.078157 | | 5 6 2 1 | 1 1 1 1 | 17 1 | (-) 5033 | -0.078553 | | 5 7 3 1 | 1 1 1 1 | 20 1 | (-) 5907 | -0.078553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.194470 Printed all double excitations greater than 0.046704 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 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 0.3070618694 8.3555785035 2 0.3390426650 9.2258202196 3 0.3935773086 10.7097833606 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.713892800173099 @@ 2 2 -108.681912004583680 @@ 2 3 -108.627377360939363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7099 % Double Excitation Contribution : 90.2901 % ||T1||/||T2|| : 0.3279 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 | 8 | | -0.095551 | | 6 5 | 1 1 | 31 | | -0.290732 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.712793 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.201234 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.531874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.062321 Printed all double excitations greater than 0.190042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0228 % Double Excitation Contribution : 99.9772 % ||T1||/||T2|| : 0.0151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 17 | | 0.004926 | | 1 2 | 8 1 | 22 | | 0.006877 | | 2 1 | 5 2 | 12 | | 0.009212 | | 4 3 | 1 1 | 28 | | 0.004928 | | 4 3 | 2 1 | 29 | | 0.006877 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.462932 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.462954 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.462951 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.462953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.003021 Printed all double excitations greater than 0.199977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8938 % Double Excitation Contribution : 97.1062 % ||T1||/||T2|| : 0.1726 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 | 8 | | 0.043425 | | 6 5 | 1 1 | 31 | | 0.157957 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.386446 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.810592 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.266879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.034022 Printed all double excitations greater than 0.197085 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 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 0.2557639922 6.9596922600 2 0.3246658445 8.8346070345 3 0.3523291028 9.5873625848 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.765190677296545 @@ 2 2 -108.696288825040185 @@ 2 3 -108.668625566732999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5027 % Double Excitation Contribution (+/-): 2.8990 % / 95.5984 % ||T1||/||T2|| : 0.1235 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 | 8 | | 0.112795 | | 2 1 | 2 2 | 9 | | -0.032335 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.625050 | | 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | 0.218781 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.644353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9314 Printed all single excitations greater than 0.024517 Printed all double excitations greater than 0.198492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.4017 % Double Excitation Contribution (+/-): 26.1789 % / 47.4194 % ||T1||/||T2|| : 0.5989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.502033 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.259529 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.502100 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.508951 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.300065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.102765 Printed all double excitations greater than 0.171579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7631 % Double Excitation Contribution (+/-): 6.9942 % / 89.2427 % ||T1||/||T2|| : 0.1977 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 | 8 | | -0.043652 | | 6 5 | 1 1 | 31 | | -0.184484 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.201742 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.219362 | | 5 5 2 1 | 5 10 1 2 | 21 24 | (-) 3867 | 0.588002 | | 5 5 2 1 | 13 10 1 2 | 29 24 | (+) 3875 | 0.206650 | | 7 7 2 1 | 4 3 1 2 | 10 11 | (-) 5466 | -0.552761 | | 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.226509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.038797 Printed all double excitations greater than 0.196201 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 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 0.3070617418 8.3555750331 2 0.3390426576 9.2258200198 3 0.3935772743 10.7097824260 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.713892927708699 @@ 3 2 -108.681912011926570 @@ 3 3 -108.627377395287070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7099 % Double Excitation Contribution : 90.2901 % ||T1||/||T2|| : 0.3279 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 | 8 | | -0.095551 | | 7 5 | 1 1 | 31 | | -0.290732 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.201234 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.712793 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.531875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.062321 Printed all double excitations greater than 0.190042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0228 % Double Excitation Contribution : 99.9772 % ||T1||/||T2|| : 0.0151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 20 | | 0.004928 | | 1 3 | 8 1 | 25 | | 0.006877 | | 3 1 | 5 2 | 12 | | -0.009212 | | 4 2 | 1 1 | 15 | | -0.004926 | | 4 2 | 2 1 | 16 | | -0.006877 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.462939 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.462962 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.462941 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.462946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.003021 Printed all double excitations greater than 0.199977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8939 % Double Excitation Contribution : 97.1061 % ||T1||/||T2|| : 0.1726 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 | 8 | | 0.043425 | | 7 5 | 1 1 | 31 | | 0.157960 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.386446 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.266878 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.810591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.034023 Printed all double excitations greater than 0.197085 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 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 0.2557639970 6.9596923883 2 0.3246658467 8.8346070943 3 0.3302985884 8.9878817930 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.765190672580587 @@ 3 2 -108.696288822841737 @@ 3 3 -108.690656081137007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5027 % Double Excitation Contribution (+/-): 2.8990 % / 95.5984 % ||T1||/||T2|| : 0.1235 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 | 8 | | -0.112795 | | 3 1 | 2 2 | 9 | | 0.032336 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.625050 | | 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.218781 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.644353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9314 Printed all single excitations greater than 0.024517 Printed all double excitations greater than 0.198492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.4017 % Double Excitation Contribution (+/-): 26.1789 % / 47.4194 % ||T1||/||T2|| : 0.5989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | -0.502033 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.508944 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.259536 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.502100 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.300072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.102765 Printed all double excitations greater than 0.171579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1813 % Double Excitation Contribution (+/-): 0.1350 % / 99.6837 % ||T1||/||T2|| : 0.0426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 20 | | -0.024721 | | 1 3 | 8 1 | 25 | | -0.009397 | | 3 1 | 5 2 | 12 | | -0.018822 | | 4 2 | 1 1 | 15 | | 0.024720 | | 4 2 | 2 1 | 16 | | 0.009397 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.479786 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.479785 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.479788 | | 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.479783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.008516 Printed all double excitations greater than 0.199819 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 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 0.2600129814 7.0753131377 2 0.3202365260 8.7140791461 3 0.3374162486 9.1815631792 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.760941688092672 @@ 4 2 -108.700718143573653 @@ 4 3 -108.683538420944927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0187 % Double Excitation Contribution : 99.9813 % ||T1||/||T2|| : 0.0137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | -0.009674 | | 3 2 | 5 1 | 11 | | 0.009674 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.494140 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.494140 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.494140 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.494140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.002736 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2107 % Double Excitation Contribution : 97.7893 % ||T1||/||T2|| : 0.1504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.099707 | | 3 2 | 1 1 | 7 | | 0.099707 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.224966 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.461766 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.445209 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.461766 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.445209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.029737 Printed all double excitations greater than 0.197777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0264 % Double Excitation Contribution : 99.9736 % ||T1||/||T2|| : 0.0163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.009874 | | 2 3 | 5 1 | 18 | | 0.004962 | | 3 2 | 1 1 | 7 | | 0.009874 | | 3 2 | 5 1 | 11 | | 0.004962 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.482167 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.506255 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.482167 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.506255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.003251 Printed all double excitations greater than 0.199974 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 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 0.1928101410 5.2466308260 2 0.2549647529 6.9379438515 3 0.3507013559 9.5430693390 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.828144528551505 @@ 4 2 -108.765989916625145 @@ 4 3 -108.670253313613657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1629 % Double Excitation Contribution (+/-): 0.0639 % / 99.7733 % ||T1||/||T2|| : 0.0404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.025743 | | 2 3 | 5 1 | 18 | | 0.009357 | | 3 2 | 1 1 | 7 | | 0.025743 | | 3 2 | 5 1 | 11 | | 0.009357 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.486577 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.485706 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.486577 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.485706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.008071 Printed all double excitations greater than 0.199837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5317 % Double Excitation Contribution (+/-): 0.1420 % / 99.3263 % ||T1||/||T2|| : 0.0731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.050211 | | 3 2 | 1 1 | 7 | | -0.050211 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489936 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.483145 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.489936 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.483145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.014583 Printed all double excitations greater than 0.199468 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5156 % Double Excitation Contribution (+/-): 11.0118 % / 84.4726 % ||T1||/||T2|| : 0.2175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.142085 | | 2 3 | 2 1 | 15 | | 0.044838 | | 3 2 | 1 1 | 7 | | 0.142086 | | 3 2 | 2 1 | 8 | | -0.044838 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.278412 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.401209 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (+) 4643 | -0.221765 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.201123 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.404789 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.401209 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (+) 5099 | 0.221763 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.201124 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.404789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.042500 Printed all double excitations greater than 0.195432 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1798914709 4.8950959297 2 0.2441689237 6.6441743960 3 0.5514963530 15.0069791532 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.841063198675428 @@ 5 2 -108.776785745800183 @@ 5 3 -108.469458316491071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0568 % Double Excitation Contribution : 5.9432 % ||T1||/||T2|| : 3.9782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.681102 | | 7 3 | 1 1 | 37 | | 0.681102 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.108541 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.108541 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.064892 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.064892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.193966 Printed all double excitations greater than 0.048757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4533 % Double Excitation Contribution : 5.5467 % ||T1||/||T2|| : 4.1266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.742321 | | 6 2 | 1 1 | 29 | | -0.432584 | | 7 3 | 1 1 | 37 | | -0.432584 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.079258 | | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.064854 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.064854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.194374 Printed all double excitations greater than 0.047103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0810 % Double Excitation Contribution : 11.9190 % ||T1||/||T2|| : 2.7184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.371534 | | 5 1 | 1 2 | 15 | | 0.548631 | | 5 1 | 2 2 | 16 | | 0.319706 | | 6 2 | 1 1 | 29 | | 0.377010 | | 7 3 | 1 1 | 37 | | 0.377010 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.146956 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.104498 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.104498 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.134832 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.134832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.187703 Printed all double excitations greater than 0.069048 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 -0.0103869943 -0.2826444921 2 0.0861205377 2.3434590390 3 0.2074460645 5.6448945626 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.031341663817486 @@ 5 2 -108.934834131864719 @@ 5 3 -108.813508605087492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : -0.2826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4589 % Double Excitation Contribution (+/-): 0.1471 % / 0.3940 % ||T1||/||T2|| : 13.5581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.686989 | | 7 3 | 1 1 | 37 | | 0.686989 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004413 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.005013 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004413 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.005013 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.009918 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005894 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005028 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.009918 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005894 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005028 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.004922 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003905 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003582 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003222 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.006364 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.005010 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.003948 | | 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003641 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.004107 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.006078 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | 0.004107 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003905 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.005010 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003948 | | 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | 0.003641 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003489 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003904 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003226 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.007293 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.004922 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004768 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008557 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003724 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.006078 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003582 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.006364 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003222 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004570 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004570 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008616 | | 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003284 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003155 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003609 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.003609 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.006238 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011679 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.006956 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004189 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011679 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004189 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003418 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003076 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003080 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003406 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.008077 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004869 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005886 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004715 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004402 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012089 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010902 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012089 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007871 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004402 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004650 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008616 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011679 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003406 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003609 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.006238 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004189 | | 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003284 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003155 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011679 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.006956 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004189 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003076 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003080 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003418 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.003609 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012089 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.008077 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005886 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004869 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007871 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004402 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010902 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012089 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004715 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004402 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004650 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007293 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004768 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008557 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003724 | | 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003489 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003904 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.002942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.3435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2953 % Double Excitation Contribution (+/-): 0.0802 % / 0.6246 % ||T1||/||T2|| : 11.8699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.698628 | | 7 3 | 1 1 | 37 | | -0.698628 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.025210 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.025210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199294 Printed all double excitations greater than 0.016790 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.6449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0963 % Double Excitation Contribution (+/-): 0.1253 % / 0.7784 % ||T1||/||T2|| : 10.4718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.960544 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.026490 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.026490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019012 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1709337405 4.6513436877 2 0.2692666035 7.3271170019 3 0.5228769753 14.2282062699 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.850020929019436 @@ 6 2 -108.751688066068454 @@ 6 3 -108.498077694222076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4103 % Double Excitation Contribution : 5.5897 % ||T1||/||T2|| : 4.1098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.962437 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.066276 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.105179 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.056285 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.056853 | | 5 1 2 1 | 3 12 1 1 | 19 12 | 2625 | 0.050605 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.047555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.194330 Printed all double excitations greater than 0.047285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5244 % Double Excitation Contribution : 4.4756 % ||T1||/||T2|| : 4.6199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.964671 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.046336 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.047453 | | 1 1 5 2 | 12 5 1 1 | 56 19 | 1082 | 0.043142 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | 0.062247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195473 Printed all double excitations greater than 0.042311 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.5581 % Double Excitation Contribution : 45.4419 % ||T1||/||T2|| : 1.0957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | -0.714475 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.491028 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.183251 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | -0.136000 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.311983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.147727 Printed all double excitations greater than 0.134821 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1220480868 3.3210973809 2 0.2196020861 5.9756767379 3 0.5418925418 14.7456461543 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.898906582778793 @@ 6 2 -108.801352583448420 @@ 6 3 -108.479062127780566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9036 % Double Excitation Contribution (+/-): 0.1153 % / 0.9811 % ||T1||/||T2|| : 9.4978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.973278 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.023749 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.032612 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.031987 | | 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | -0.021582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198901 Printed all double excitations greater than 0.020942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0169 % Double Excitation Contribution (+/-): 0.1008 % / 0.8823 % ||T1||/||T2|| : 10.0361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.969845 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.023422 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.022750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6512 % Double Excitation Contribution (+/-): 0.1164 % / 9.2324 % ||T1||/||T2|| : 3.1139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | -0.933876 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.077790 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.133581 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.084733 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.196544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.190422 Printed all double excitations greater than 0.061151 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1709337405 4.6513436877 2 0.2692666035 7.3271170019 3 0.5228769753 14.2282062699 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.850020929019436 @@ 7 2 -108.751688066068439 @@ 7 3 -108.498077694222076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4103 % Double Excitation Contribution : 5.5897 % ||T1||/||T2|| : 4.1098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.962437 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.066276 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.056285 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.056853 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.105179 | | 5 1 3 1 | 7 12 1 1 | 26 12 | 3552 | 0.050605 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.047555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.194330 Printed all double excitations greater than 0.047285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5244 % Double Excitation Contribution : 4.4756 % ||T1||/||T2|| : 4.6199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.964671 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.046336 | | 5 1 1 3 | 7 8 2 1 | 21 25 | 1389 | 0.043142 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.047453 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | 0.062247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195473 Printed all double excitations greater than 0.042311 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.5581 % Double Excitation Contribution : 45.4419 % ||T1||/||T2|| : 1.0957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | -0.714475 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.183251 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.491028 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | -0.136000 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.311983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.147727 Printed all double excitations greater than 0.134821 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1220480868 3.3210973809 2 0.2196020861 5.9756767379 3 0.5418925418 14.7456461543 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.898906582778793 @@ 7 2 -108.801352583448420 @@ 7 3 -108.479062127780566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9036 % Double Excitation Contribution (+/-): 0.1153 % / 0.9811 % ||T1||/||T2|| : 9.4978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.973278 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.032612 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.031987 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.023749 | | 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | -0.021582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.198901 Printed all double excitations greater than 0.020942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0169 % Double Excitation Contribution (+/-): 0.1008 % / 0.8823 % ||T1||/||T2|| : 10.0361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.969845 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.023422 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.022750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6512 % Double Excitation Contribution (+/-): 0.1164 % / 9.2324 % ||T1||/||T2|| : 3.1139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | -0.933876 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.077790 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.133581 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.084733 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.196544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.190422 Printed all double excitations greater than 0.061151 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1559017439 4.2423022530 2 0.1798914743 4.8950960233 3 0.7856978004 21.3799247192 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.865052925612105 @@ 8 2 -108.841063195238675 @@ 8 3 -108.235256869154284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9463 % Double Excitation Contribution : 4.0537 % ||T1||/||T2|| : 4.8651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.687694 | | 7 2 | 1 1 | 7 | | -0.687694 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.052687 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.044196 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.044196 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.052687 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.044700 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.044700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195904 Printed all double excitations greater than 0.040267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0568 % Double Excitation Contribution : 5.9432 % ||T1||/||T2|| : 3.9782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.681103 | | 7 2 | 1 1 | 7 | | 0.681102 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.055003 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.059328 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.059328 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.055003 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.064892 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.064892 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.059071 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.059071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193966 Printed all double excitations greater than 0.048757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.1610 % Double Excitation Contribution : 28.8390 % ||T1||/||T2|| : 1.5708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.590488 | | 7 2 | 2 1 | 8 | | 0.590484 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.218073 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.137287 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.137286 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.218074 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.199937 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.199938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.168714 Printed all double excitations greater than 0.107404 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0861205609 2.3434596699 2 0.1294182339 3.5216492873 3 0.7167385209 19.5034472697 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.934834108679340 @@ 8 2 -108.891536435605758 @@ 8 3 -108.304216148658114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2953 % Double Excitation Contribution (+/-): 0.0802 % / 0.6246 % ||T1||/||T2|| : 11.8699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.698628 | | 7 2 | 1 1 | 7 | | 0.698628 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.018310 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.018310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199294 Printed all double excitations greater than 0.016790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8473 % Double Excitation Contribution (+/-): 0.0934 % / 1.0593 % ||T1||/||T2|| : 9.2603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.698207 | | 7 2 | 1 1 | 7 | | -0.698207 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.025008 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.025008 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.031602 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.031602 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.023326 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.023326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021473 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0563 % Double Excitation Contribution (+/-): 0.9450 % / 94.9987 % ||T1||/||T2|| : 0.2056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.042356 | | 6 3 | 2 1 | 16 | | -0.071061 | | 7 2 | 2 1 | 8 | | -0.071061 | | 8 1 | 1 2 | 4 | | -0.163694 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.657014 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.657015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.040281 Printed all double excitations greater than 0.195902 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster RSTAR energy : -109.0209546695381562 Iter. 1: Coupled cluster CC3 energy : -109.1274645891489570 Iter. 2: Coupled cluster CC3 energy : -109.0853612950292728 Iter. 3: Coupled cluster CC3 energy : -109.0884088785104638 Iter. 4: Coupled cluster CC3 energy : -109.0920467521203392 Iter. 5: Coupled cluster CC3 energy : -109.0941684155181264 Iter. 6: Coupled cluster CC3 energy : -109.0962720539421440 Iter. 7: Coupled cluster CC3 energy : -109.0976266773974999 Iter. 8: Coupled cluster CC3 energy : -109.0977736218325589 Iter. 9: Coupled cluster CC3 energy : -109.0977955080395958 Iter. 10: Coupled cluster CC3 energy : -109.0977844988028806 Iter. 11: Coupled cluster CC3 energy : -109.0977955421106600 Iter. 12: Coupled cluster CC3 energy : -109.0978002144905332 Iter. 13: Coupled cluster CC3 energy : -109.0978063799575466 Iter. 14: Coupled cluster CC3 energy : -109.0978093254276473 Iter. 15: Coupled cluster CC3 energy : -109.0978105163879093 Iter. 16: Coupled cluster CC3 energy : -109.0978109193697634 Iter. 17: Coupled cluster CC3 energy : -109.0978109757741379 Iter. 18: Coupled cluster CC3 energy : -109.0978109291577027 Iter. 19: Coupled cluster CC3 energy : -109.0978109513708176 Iter. 20: Coupled cluster CC3 energy : -109.0978109508037903 CC3 energy converged to within 0.10D-07 is -109.097810950804 Final 2-norm of the CC vector function: 1.97326477D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.4784651770 Total RSTAR energy: -109.0209546695 Total CC3 energy: -109.0978109508 +--------------------------------------------+ ! 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: 6915 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= 0.382827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1348173176 3.6685658280 2 0.2166835247 5.8962586437 3 0.2631397870 7.1603978437 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.962993633181568 @@ 1 2 -108.881127426064211 @@ 1 3 -108.834671163851908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6579 % Double Excitation Contribution : 99.3421 % ||T1||/||T2|| : 0.0814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.051902 | | 2 2 | 2 1 | 28 | | 0.017441 | | 3 3 | 1 1 | 34 | | -0.051900 | | 3 3 | 2 1 | 35 | | 0.017440 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.402463 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.243734 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.402465 | | 5 6 2 1 | 1 1 1 2 | 17 9 | 5041 | -0.223164 | | 5 7 3 1 | 1 1 1 2 | 20 9 | 5915 | -0.223166 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.665820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.016222 Printed all double excitations greater than 0.199341 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0239 % Double Excitation Contribution : 99.9761 % ||T1||/||T2|| : 0.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 31 | | -0.010925 | | 3 3 | 5 1 | 38 | | -0.010925 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.283925 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.567851 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.283924 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.283932 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.567852 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.283918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.003090 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4359 % Double Excitation Contribution : 98.5641 % ||T1||/||T2|| : 0.1207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.078696 | | 2 2 | 2 1 | 28 | | -0.026204 | | 3 3 | 1 1 | 34 | | -0.078697 | | 3 3 | 2 1 | 35 | | 0.026203 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.221333 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.221333 | | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.559577 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.559579 | | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.204452 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.204454 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.242497 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.242490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.023966 Printed all double excitations greater than 0.198559 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= 0.263140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139364 3.792300 2 0.220848 6.009574 3 0.268368 7.302663 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= 0.268368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139187 3.787477 2 0.220674 6.004843 3 0.268155 7.296858 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= 0.268155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139195 3.787694 2 0.220681 6.005037 3 0.268163 7.297087 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.829647917514237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6862 % Double Excitation Contribution : 99.3138 % ||T1||/||T2|| : 0.0831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.053323 | | 2 2 | 2 1 | 28 | | 0.017724 | | 3 3 | 1 1 | 34 | | -0.053323 | | 3 3 | 2 1 | 35 | | 0.017724 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.402925 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.243314 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.402925 | | 5 6 2 1 | 1 1 1 2 | 17 9 | 5041 | -0.222191 | | 5 7 3 1 | 1 1 1 2 | 20 9 | 5915 | -0.222191 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.666007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.016567 Printed all double excitations greater than 0.199313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0239 % Double Excitation Contribution : 99.9761 % ||T1||/||T2|| : 0.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 31 | | -0.010938 | | 3 3 | 5 1 | 38 | | -0.010938 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.283928 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.567855 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.283928 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.283928 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.567855 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.283928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.003094 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6139 % Double Excitation Contribution : 98.3861 % ||T1||/||T2|| : 0.1281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.083774 | | 2 2 | 2 1 | 28 | | -0.027283 | | 3 3 | 1 1 | 34 | | -0.083774 | | 3 3 | 2 1 | 35 | | 0.027283 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.223856 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.223856 | | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.566668 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.566667 | | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.200443 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.200442 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.224444 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.224445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.025408 Printed all double excitations greater than 0.198380 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= 0.220681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140872 3.833336 2 0.222231 6.047204 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= 0.222231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140817 3.831819 2 0.222181 6.045846 Converged root to diff. 0.000050 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.875630182921171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6972 % Double Excitation Contribution : 99.3028 % ||T1||/||T2|| : 0.0838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.053850 | | 2 2 | 2 1 | 28 | | 0.017840 | | 3 3 | 1 1 | 34 | | -0.053850 | | 3 3 | 2 1 | 35 | | 0.017840 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.403080 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.243162 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.403080 | | 5 6 2 1 | 1 1 1 2 | 17 9 | 5041 | -0.221862 | | 5 7 3 1 | 1 1 1 2 | 20 9 | 5915 | -0.221862 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.666064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.016700 Printed all double excitations greater than 0.199302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0240 % Double Excitation Contribution : 99.9760 % ||T1||/||T2|| : 0.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 31 | | -0.010944 | | 3 3 | 5 1 | 38 | | -0.010944 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.283929 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.567857 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.283929 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.283928 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.567856 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.283928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.003095 Printed all double excitations greater than 0.199976 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143581 3.907038 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143507 3.905034 Converged root to diff. 0.000074 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.954303573799834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7144 % Double Excitation Contribution : 99.2856 % ||T1||/||T2|| : 0.0848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.054657 | | 2 2 | 2 1 | 28 | | 0.018010 | | 3 3 | 1 1 | 34 | | -0.054657 | | 3 3 | 2 1 | 35 | | 0.018010 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.403381 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.242916 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.403381 | | 5 6 2 1 | 1 1 1 2 | 17 9 | 5041 | -0.221299 | | 5 7 3 1 | 1 1 1 2 | 20 9 | 5915 | -0.221299 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.666120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.016905 Printed all double excitations greater than 0.199284 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 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= 0.506112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2463584763 6.7037551511 2 0.3189716265 8.6796594821 3 0.4844921962 13.1837032981 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.851452474535108 @@ 1 2 -108.778839324254903 @@ 1 3 -108.613318754581030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5410 % Double Excitation Contribution (+/-): 0.2346 % / 97.2244 % ||T1||/||T2|| : 0.1615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.149686 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.680830 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.680830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.031881 Printed all double excitations greater than 0.197443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0339 % Double Excitation Contribution (+/-): 57.4184 % / 38.5478 % ||T1||/||T2|| : 0.2050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.045917 | | 3 3 | 1 1 | 34 | | -0.045917 | | 5 5 | 1 1 | 41 | | 0.178086 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.319311 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.427465 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.319311 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.427465 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.593744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.040169 Printed all double excitations greater than 0.195925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.8147 % Double Excitation Contribution (+/-): 10.8578 % / 16.3276 % ||T1||/||T2|| : 1.6366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.808210 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.134598 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.125950 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.215584 | | 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.134598 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.125950 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.215584 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.252117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.170663 Printed all double excitations greater than 0.104279 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= 0.484492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135801 3.695336 2 0.247439 6.733170 3 0.320274 8.715109 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= 0.320274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142480 3.877083 2 0.254942 6.937324 3 0.329253 8.959439 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= 0.329253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142139 3.867803 2 0.254560 6.926935 3 0.328800 8.947105 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= 0.328800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142157 3.868276 2 0.254579 6.927456 3 0.328822 8.947704 Converged root to diff. -0.000022 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.768988881112250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1871 % Double Excitation Contribution (+/-): 0.0599 % / 99.7530 % ||T1||/||T2|| : 0.0433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.028238 | | 2 2 | 5 1 | 31 | | -0.009160 | | 3 3 | 1 1 | 34 | | -0.028238 | | 3 3 | 5 1 | 38 | | 0.009160 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 15 7 | (-) 6648 | 0.966622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.008650 Printed all double excitations greater than 0.199813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4942 % Double Excitation Contribution (+/-): 0.2034 % / 97.3024 % ||T1||/||T2|| : 0.1599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.148052 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.681026 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.681026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.031586 Printed all double excitations greater than 0.197490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3570 % Double Excitation Contribution (+/-): 57.3492 % / 38.2939 % ||T1||/||T2|| : 0.2134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.044081 | | 3 3 | 1 1 | 34 | | -0.044079 | | 5 5 | 1 1 | 41 | | 0.186966 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.318674 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.426585 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.318685 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.426594 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.594260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.041747 Printed all double excitations greater than 0.195595 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= 0.254579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144896 3.942823 2 0.257637 7.010668 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= 0.257637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144786 3.939819 2 0.257515 7.007327 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= 0.257515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144790 3.939940 2 0.257519 7.007459 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.840291555855529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1860 % Double Excitation Contribution (+/-): 0.0597 % / 99.7543 % ||T1||/||T2|| : 0.0432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.028137 | | 2 2 | 5 1 | 31 | | -0.009167 | | 3 3 | 1 1 | 34 | | -0.028137 | | 3 3 | 5 1 | 38 | | 0.009167 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 15 7 | (-) 6648 | 0.966654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.008625 Printed all double excitations greater than 0.199814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4794 % Double Excitation Contribution (+/-): 0.1945 % / 97.3261 % ||T1||/||T2|| : 0.1595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.147539 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.681074 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.681074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.031492 Printed all double excitations greater than 0.197505 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148658 4.045198 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148532 4.041769 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148536 4.041882 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.949274507612472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1850 % Double Excitation Contribution (+/-): 0.0595 % / 99.7555 % ||T1||/||T2|| : 0.0430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.028033 | | 2 2 | 5 1 | 31 | | -0.009186 | | 3 3 | 1 1 | 34 | | -0.028033 | | 3 3 | 5 1 | 38 | | 0.009186 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 15 7 | (-) 6648 | 0.966704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.008601 Printed all double excitations greater than 0.199815 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 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= 0.393577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2352070244 6.4003087109 2 0.2767555759 7.5309023085 3 0.3243609385 8.8263101191 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.862603926365225 @@ 2 2 -108.821055374888786 @@ 2 3 -108.773450012345776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7770 % Double Excitation Contribution : 95.2230 % ||T1||/||T2|| : 0.2240 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 | 8 | | -0.074848 | | 6 5 | 1 1 | 31 | | -0.199951 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.732130 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.248777 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.547210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.043713 Printed all double excitations greater than 0.195165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0217 % Double Excitation Contribution : 99.9783 % ||T1||/||T2|| : 0.0147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 17 | | 0.005418 | | 1 2 | 8 1 | 22 | | 0.005821 | | 2 1 | 5 2 | 12 | | 0.009429 | | 4 3 | 1 1 | 28 | | 0.005418 | | 4 3 | 2 1 | 29 | | 0.005821 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.483259 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.483258 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.483259 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.483258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.002947 Printed all double excitations greater than 0.199978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4184 % Double Excitation Contribution : 99.5816 % ||T1||/||T2|| : 0.0648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | -0.013352 | | 2 1 | 1 2 | 8 | | 0.031105 | | 2 1 | 2 2 | 9 | | -0.013002 | | 6 5 | 1 1 | 31 | | 0.051222 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.434114 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.819023 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.217288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.012936 Printed all double excitations greater than 0.199581 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= 0.324361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238701 6.495378 2 0.280080 7.621357 3 0.327824 8.920555 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= 0.327824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238534 6.490850 2 0.279919 7.616972 3 0.327657 8.916001 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= 0.327657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238543 6.491092 2 0.279926 7.617184 3 0.327665 8.916221 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.770145848774646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9465 % Double Excitation Contribution : 95.0535 % ||T1||/||T2|| : 0.2281 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 | 8 | | -0.076249 | | 6 5 | 1 1 | 31 | | -0.203548 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.731860 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.247498 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.546459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.044481 Printed all double excitations greater than 0.194991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0217 % Double Excitation Contribution : 99.9783 % ||T1||/||T2|| : 0.0147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 17 | | 0.005395 | | 1 2 | 8 1 | 22 | | 0.005861 | | 2 1 | 5 2 | 12 | | 0.009426 | | 4 3 | 1 1 | 28 | | 0.005395 | | 4 3 | 2 1 | 29 | | 0.005861 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.482703 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.482703 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.482703 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.482703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.002949 Printed all double excitations greater than 0.199978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4404 % Double Excitation Contribution : 99.5596 % ||T1||/||T2|| : 0.0665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | -0.013861 | | 2 1 | 1 2 | 8 | | 0.031440 | | 6 5 | 1 1 | 31 | | 0.052962 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.431882 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.819359 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.218986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.013273 Printed all double excitations greater than 0.199559 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= 0.279926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240818 6.552987 2 0.282096 7.676211 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= 0.282096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240718 6.550269 2 0.281999 7.673575 Converged root to diff. 0.000097 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.815812268077167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0586 % Double Excitation Contribution : 94.9414 % ||T1||/||T2|| : 0.2308 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 | 8 | | -0.077155 | | 6 5 | 1 1 | 31 | | -0.205893 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.731666 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.246702 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.545941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.044983 Printed all double excitations greater than 0.194876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0218 % Double Excitation Contribution : 99.9782 % ||T1||/||T2|| : 0.0148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 17 | | 0.005390 | | 1 2 | 8 1 | 22 | | 0.005887 | | 2 1 | 5 2 | 12 | | 0.009427 | | 4 3 | 1 1 | 28 | | 0.005390 | | 4 3 | 2 1 | 29 | | 0.005887 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.482352 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.482352 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.482352 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.482352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.002952 Printed all double excitations greater than 0.199978 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242609 6.601727 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242525 6.599453 Converged root to diff. 0.000084 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.855285514224931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1492 % Double Excitation Contribution : 94.8508 % ||T1||/||T2|| : 0.2330 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 | 8 | | -0.077892 | | 6 5 | 1 1 | 31 | | -0.207764 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.731541 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.246050 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.545473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.045384 Printed all double excitations greater than 0.194783 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 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= 0.352329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1793471290 4.8802836344 2 0.2533012423 6.8926774260 3 0.2836240606 7.7178032835 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.918463821796990 @@ 2 2 -108.844509708470170 @@ 2 3 -108.814186890228513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6028 % Double Excitation Contribution (+/-): 1.7045 % / 96.6927 % ||T1||/||T2|| : 0.1276 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 | 8 | | 0.095631 | | 2 1 | 2 2 | 9 | | -0.032156 | | 6 5 | 1 1 | 31 | | -0.070528 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.644044 | | 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | 0.252923 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.647078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.025321 Printed all double excitations greater than 0.198391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5661 % Double Excitation Contribution (+/-): 33.5860 % / 56.8478 % ||T1||/||T2|| : 0.3252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.300298 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.247613 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.568812 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.600916 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.338873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.061858 Printed all double excitations greater than 0.190193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4680 % Double Excitation Contribution (+/-): 3.0149 % / 96.5172 % ||T1||/||T2|| : 0.0686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 16 | | 0.013978 | | 2 1 | 1 2 | 8 | | -0.030454 | | 6 5 | 1 1 | 31 | | -0.054729 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 7 10 1 2 | 7 24 | (-) 3853 | -0.239995 | | 5 5 2 1 | 5 10 1 2 | 21 24 | (-) 3867 | 0.661416 | | 7 7 2 1 | 4 3 1 2 | 10 11 | (-) 5466 | -0.612049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.013682 Printed all double excitations greater than 0.199531 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= 0.283624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182750 4.972870 2 0.257253 7.000199 3 0.275052 7.484550 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= 0.275052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183157 4.983962 2 0.257723 7.013003 3 0.275461 7.495684 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= 0.275461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183138 4.983431 2 0.257699 7.012347 3 0.275442 7.495155 Converged root to diff. 0.000019 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.822369072043813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5583 % Double Excitation Contribution (+/-): 1.7310 % / 96.7107 % ||T1||/||T2|| : 0.1258 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 | 8 | | 0.097275 | | 2 1 | 2 2 | 9 | | -0.032199 | | 6 5 | 1 1 | 31 | | -0.064779 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.643956 | | 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | 0.252709 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.646416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.024967 Printed all double excitations greater than 0.198436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.9979 % Double Excitation Contribution (+/-): 33.3706 % / 56.6316 % ||T1||/||T2|| : 0.3333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.306943 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.248499 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.567041 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.598991 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.337537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.063239 Printed all double excitations greater than 0.189739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1424 % Double Excitation Contribution (+/-): 0.1258 % / 99.7318 % ||T1||/||T2|| : 0.0378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 17 | | -0.020712 | | 1 2 | 8 1 | 22 | | -0.009021 | | 2 1 | 5 2 | 12 | | 0.018810 | | 4 3 | 1 1 | 28 | | -0.020714 | | 4 3 | 2 1 | 29 | | -0.009020 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.488575 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.488576 | | 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.488587 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.488588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.007549 Printed all double excitations greater than 0.199857 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= 0.257699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183972 5.006128 2 0.258667 7.038674 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= 0.258667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183927 5.004896 2 0.258620 7.037414 Converged root to diff. 0.000046 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.839190741313544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5498 % Double Excitation Contribution (+/-): 1.7354 % / 96.7148 % ||T1||/||T2|| : 0.1255 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 | 8 | | 0.097603 | | 2 1 | 2 2 | 9 | | -0.032206 | | 6 5 | 1 1 | 31 | | -0.063590 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.643909 | | 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | 0.252644 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.646289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.024898 Printed all double excitations greater than 0.198444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.0981 % Double Excitation Contribution (+/-): 33.3152 % / 56.5866 % ||T1||/||T2|| : 0.3351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.308468 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.248708 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.566577 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.598557 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.337194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.063555 Printed all double excitations greater than 0.189633 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187288 5.096373 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187141 5.092365 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187147 5.092540 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.910663527814876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5198 % Double Excitation Contribution (+/-): 1.7565 % / 96.7238 % ||T1||/||T2|| : 0.1242 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 | 8 | | 0.098911 | | 2 1 | 2 2 | 9 | | -0.032250 | | 6 5 | 1 1 | 31 | | -0.058919 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.643852 | | 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | 0.252441 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.645596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.024656 Printed all double excitations greater than 0.198474 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 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= 0.393577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2352070264 6.4003087631 2 0.2767555777 7.5309023559 3 0.3243609403 8.8263101682 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.862603924446645 @@ 3 2 -108.821055373146322 @@ 3 3 -108.773450010542206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7770 % Double Excitation Contribution : 95.2230 % ||T1||/||T2|| : 0.2240 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 | 8 | | -0.074848 | | 7 5 | 1 1 | 31 | | -0.199951 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.248777 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.732130 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.547210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.043713 Printed all double excitations greater than 0.195165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0217 % Double Excitation Contribution : 99.9783 % ||T1||/||T2|| : 0.0147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 20 | | 0.005418 | | 1 3 | 8 1 | 25 | | 0.005821 | | 3 1 | 5 2 | 12 | | -0.009429 | | 4 2 | 1 1 | 15 | | -0.005418 | | 4 2 | 2 1 | 16 | | -0.005821 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.483259 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.483258 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.483259 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.483258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.002947 Printed all double excitations greater than 0.199978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4184 % Double Excitation Contribution : 99.5816 % ||T1||/||T2|| : 0.0648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.013352 | | 3 1 | 1 2 | 8 | | 0.031105 | | 3 1 | 2 2 | 9 | | -0.013002 | | 7 5 | 1 1 | 31 | | 0.051222 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.434114 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.217288 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.819023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.012936 Printed all double excitations greater than 0.199581 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= 0.324361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238701 6.495378 2 0.280080 7.621357 3 0.327824 8.920555 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= 0.327824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238534 6.490850 2 0.279919 7.616972 3 0.327657 8.916001 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= 0.327657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238543 6.491092 2 0.279926 7.617184 3 0.327665 8.916221 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.770145848768223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9465 % Double Excitation Contribution : 95.0535 % ||T1||/||T2|| : 0.2281 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 | 8 | | -0.076249 | | 7 5 | 1 1 | 31 | | -0.203548 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.247498 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.731860 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.546459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.044481 Printed all double excitations greater than 0.194991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0217 % Double Excitation Contribution : 99.9783 % ||T1||/||T2|| : 0.0147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 20 | | 0.005395 | | 1 3 | 8 1 | 25 | | 0.005861 | | 3 1 | 5 2 | 12 | | -0.009426 | | 4 2 | 1 1 | 15 | | -0.005395 | | 4 2 | 2 1 | 16 | | -0.005861 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.482703 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.482704 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.482703 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.482703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.002949 Printed all double excitations greater than 0.199978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4404 % Double Excitation Contribution : 99.5596 % ||T1||/||T2|| : 0.0665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.013861 | | 3 1 | 1 2 | 8 | | 0.031440 | | 7 5 | 1 1 | 31 | | 0.052962 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.431882 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.218986 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.819359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.013273 Printed all double excitations greater than 0.199559 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= 0.279926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240818 6.552987 2 0.282096 7.676211 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= 0.282096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240718 6.550269 2 0.281999 7.673575 Converged root to diff. 0.000097 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.815812268077337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0586 % Double Excitation Contribution : 94.9414 % ||T1||/||T2|| : 0.2308 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 | 8 | | -0.077155 | | 7 5 | 1 1 | 31 | | -0.205893 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.246702 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.731666 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.545941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.044983 Printed all double excitations greater than 0.194876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0218 % Double Excitation Contribution : 99.9782 % ||T1||/||T2|| : 0.0148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 20 | | 0.005390 | | 1 3 | 8 1 | 25 | | 0.005887 | | 3 1 | 5 2 | 12 | | -0.009427 | | 4 2 | 1 1 | 15 | | -0.005390 | | 4 2 | 2 1 | 16 | | -0.005887 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.482352 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.482352 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.482352 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.482352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.002952 Printed all double excitations greater than 0.199978 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242609 6.601727 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242525 6.599453 Converged root to diff. 0.000084 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.855285514224917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1492 % Double Excitation Contribution : 94.8508 % ||T1||/||T2|| : 0.2330 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 | 8 | | -0.077892 | | 7 5 | 1 1 | 31 | | -0.207764 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.246050 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.731541 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.545473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.045384 Printed all double excitations greater than 0.194783 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 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= 0.330299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1804658896 4.9107266580 2 0.2546025897 6.9280888889 3 0.2727607775 7.4221983135 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.917345061229270 @@ 3 2 -108.843208361115174 @@ 3 3 -108.825050173320676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5889 % Double Excitation Contribution (+/-): 1.7123 % / 96.6987 % ||T1||/||T2|| : 0.1271 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 | 8 | | -0.096132 | | 3 1 | 2 2 | 9 | | 0.032172 | | 7 5 | 1 1 | 31 | | 0.068806 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.644028 | | 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.252829 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.646891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.025210 Printed all double excitations greater than 0.198405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6943 % Double Excitation Contribution (+/-): 33.5205 % / 56.7851 % ||T1||/||T2|| : 0.3276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | -0.302287 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.600349 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.247912 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.568274 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.338481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.062271 Printed all double excitations greater than 0.190059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1417 % Double Excitation Contribution (+/-): 0.1260 % / 99.7323 % ||T1||/||T2|| : 0.0377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 20 | | -0.020626 | | 1 3 | 8 1 | 25 | | -0.009009 | | 3 1 | 5 2 | 12 | | -0.018801 | | 4 2 | 1 1 | 15 | | 0.020626 | | 4 2 | 2 1 | 16 | | 0.009009 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.488720 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.488721 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.488721 | | 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.488721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.007527 Printed all double excitations greater than 0.199858 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= 0.272761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183265 4.986908 2 0.257850 7.016455 3 0.275570 7.498637 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= 0.275570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183132 4.983266 2 0.257697 7.012296 3 0.275437 7.495018 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= 0.275437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183138 4.983439 2 0.257704 7.012472 3 0.275443 7.495190 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.822367765648082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5566 % Double Excitation Contribution (+/-): 1.7306 % / 96.7128 % ||T1||/||T2|| : 0.1257 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 | 8 | | -0.097240 | | 3 1 | 2 2 | 9 | | 0.032187 | | 7 5 | 1 1 | 31 | | 0.064702 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.643942 | | 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.252674 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.646409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.024952 Printed all double excitations greater than 0.198437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.0104 % Double Excitation Contribution (+/-): 33.3613 % / 56.6282 % ||T1||/||T2|| : 0.3335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | -0.307143 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.598905 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.248579 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.566962 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.337434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.063278 Printed all double excitations greater than 0.189726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1425 % Double Excitation Contribution (+/-): 0.1258 % / 99.7317 % ||T1||/||T2|| : 0.0378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 20 | | -0.020716 | | 1 3 | 8 1 | 25 | | -0.009022 | | 3 1 | 5 2 | 12 | | -0.018811 | | 4 2 | 1 1 | 15 | | 0.020716 | | 4 2 | 2 1 | 16 | | 0.009022 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.488562 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.488562 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.488562 | | 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.488562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.007550 Printed all double excitations greater than 0.199857 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= 0.257704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183972 5.006124 2 0.258667 7.038677 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= 0.258667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183927 5.004896 2 0.258621 7.037423 Converged root to diff. 0.000046 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.839190403146077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5499 % Double Excitation Contribution (+/-): 1.7355 % / 96.7147 % ||T1||/||T2|| : 0.1255 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 | 8 | | -0.097605 | | 3 1 | 2 2 | 9 | | 0.032207 | | 7 5 | 1 1 | 31 | | 0.063593 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.643911 | | 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.252648 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.646288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.024899 Printed all double excitations greater than 0.198444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.0996 % Double Excitation Contribution (+/-): 33.3154 % / 56.5849 % ||T1||/||T2|| : 0.3352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | -0.308492 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.598544 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.248714 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.566580 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.337179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.063560 Printed all double excitations greater than 0.189632 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187288 5.096373 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187141 5.092365 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187147 5.092540 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.910663528250595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5198 % Double Excitation Contribution (+/-): 1.7565 % / 96.7238 % ||T1||/||T2|| : 0.1242 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 | 8 | | -0.098911 | | 3 1 | 2 2 | 9 | | 0.032250 | | 7 5 | 1 1 | 31 | | 0.058919 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.643852 | | 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.252441 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.645595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.024656 Printed all double excitations greater than 0.198474 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 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= 0.337416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2183119249 5.9405696653 2 0.2652009905 7.2164860466 3 0.2825413571 7.6883414237 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.879499025930983 @@ 4 2 -108.832609960257912 @@ 4 3 -108.815269593685926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0181 % Double Excitation Contribution : 99.9819 % ||T1||/||T2|| : 0.0134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | -0.009502 | | 3 2 | 5 1 | 11 | | 0.009502 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493723 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493723 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493723 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.002688 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8200 % Double Excitation Contribution : 99.1800 % ||T1||/||T2|| : 0.0909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.059575 | | 2 3 | 2 1 | 15 | | -0.019650 | | 3 2 | 1 1 | 7 | | 0.059575 | | 3 2 | 2 1 | 8 | | -0.019650 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.299212 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.241177 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.588573 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.241177 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.588573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.018111 Printed all double excitations greater than 0.199178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3639 % Double Excitation Contribution : 99.6361 % ||T1||/||T2|| : 0.0604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.040310 | | 2 3 | 2 1 | 15 | | -0.012201 | | 3 2 | 1 1 | 7 | | 0.040310 | | 3 2 | 2 1 | 8 | | -0.012201 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.629991 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.279490 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.629991 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.279490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.012065 Printed all double excitations greater than 0.199636 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= 0.282541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220200 5.991940 2 0.267565 7.280818 3 0.284663 7.746078 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= 0.284663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220128 5.989986 2 0.267477 7.278432 3 0.284582 7.743866 Converged root to diff. 0.000081 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.813229114270158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0181 % Double Excitation Contribution : 99.9819 % ||T1||/||T2|| : 0.0134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | -0.009509 | | 3 2 | 5 1 | 11 | | 0.009509 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493722 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493722 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493722 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.002690 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8653 % Double Excitation Contribution : 99.1347 % ||T1||/||T2|| : 0.0934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.061312 | | 2 3 | 2 1 | 15 | | -0.020021 | | 3 2 | 1 1 | 7 | | 0.061312 | | 3 2 | 2 1 | 8 | | -0.020021 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.296678 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.249350 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.585317 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.249350 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.585317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.018605 Printed all double excitations greater than 0.199133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3558 % Double Excitation Contribution : 99.6442 % ||T1||/||T2|| : 0.0598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.039882 | | 2 3 | 2 1 | 15 | | -0.011989 | | 3 2 | 1 1 | 7 | | 0.039882 | | 3 2 | 2 1 | 8 | | -0.011989 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.626739 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.287930 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.626739 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.287930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.011930 Printed all double excitations greater than 0.199644 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= 0.267477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220703 6.005646 2 0.268186 7.297716 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= 0.268186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220680 6.005002 2 0.268157 7.296934 Converged root to diff. 0.000029 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.829653553325187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0181 % Double Excitation Contribution : 99.9819 % ||T1||/||T2|| : 0.0134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | -0.009509 | | 3 2 | 5 1 | 11 | | 0.009509 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493723 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493723 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493723 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.002689 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8784 % Double Excitation Contribution : 99.1216 % ||T1||/||T2|| : 0.0941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.061803 | | 2 3 | 2 1 | 15 | | -0.020129 | | 3 2 | 1 1 | 7 | | 0.061803 | | 3 2 | 2 1 | 8 | | -0.020129 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.295940 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.252058 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.584212 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.252058 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.584212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.018745 Printed all double excitations greater than 0.199120 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.220680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222231 6.047200 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222181 6.045841 Converged root to diff. 0.000050 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.875630386094898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0181 % Double Excitation Contribution : 99.9819 % ||T1||/||T2|| : 0.0135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | -0.009515 | | 3 2 | 5 1 | 11 | | 0.009515 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493723 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493723 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493723 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.002691 Printed all double excitations greater than 0.199982 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 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= 0.350701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1413149517 3.8453754460 2 0.1943495444 5.2885201250 3 0.3028164092 8.2400536546 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.956495999077632 @@ 4 2 -108.903461406355277 @@ 4 3 -108.794994541647497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1875 % Double Excitation Contribution (+/-): 0.0599 % / 99.7525 % ||T1||/||T2|| : 0.0433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.028279 | | 2 3 | 5 1 | 18 | | 0.009158 | | 3 2 | 1 1 | 7 | | 0.028279 | | 3 2 | 5 1 | 11 | | 0.009158 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.478958 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.487645 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.478958 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.487645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.008661 Printed all double excitations greater than 0.199812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5155 % Double Excitation Contribution (+/-): 0.2005 % / 99.2840 % ||T1||/||T2|| : 0.0720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.049564 | | 3 2 | 1 1 | 7 | | -0.049564 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.458111 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.503110 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.458111 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.503110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.014359 Printed all double excitations greater than 0.199484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7351 % Double Excitation Contribution (+/-): 11.8454 % / 86.4195 % ||T1||/||T2|| : 0.1329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.086441 | | 2 3 | 2 1 | 15 | | 0.031262 | | 3 2 | 1 1 | 7 | | 0.086441 | | 3 2 | 2 1 | 8 | | -0.031262 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.361314 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.423060 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (+) 4643 | -0.232404 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.205963 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.353920 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.423060 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (+) 5099 | 0.232404 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.205963 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.353920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.026345 Printed all double excitations greater than 0.198257 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= 0.302816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143136 3.894927 2 0.196473 5.346291 3 0.304923 8.297383 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= 0.304923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143057 3.892774 2 0.196382 5.343827 3 0.304833 8.294926 Converged root to diff. 0.000090 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.792978020504904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1868 % Double Excitation Contribution (+/-): 0.0599 % / 99.7533 % ||T1||/||T2|| : 0.0433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.028211 | | 2 3 | 5 1 | 18 | | 0.009166 | | 3 2 | 1 1 | 7 | | 0.028211 | | 3 2 | 5 1 | 11 | | 0.009166 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.479014 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.487609 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.479014 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.487609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.008644 Printed all double excitations greater than 0.199813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5147 % Double Excitation Contribution (+/-): 0.1968 % / 99.2885 % ||T1||/||T2|| : 0.0719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.049523 | | 3 2 | 1 1 | 7 | | -0.049523 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.459014 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.502479 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.459014 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.502479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.014349 Printed all double excitations greater than 0.199485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8076 % Double Excitation Contribution (+/-): 11.8335 % / 86.3589 % ||T1||/||T2|| : 0.1357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.088380 | | 2 3 | 2 1 | 15 | | 0.031587 | | 3 2 | 1 1 | 7 | | 0.088380 | | 3 2 | 2 1 | 8 | | -0.031587 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.358150 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.422491 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (+) 4643 | -0.232248 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.206256 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.355705 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.422491 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (+) 5099 | 0.232248 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.206255 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.355705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.026889 Printed all double excitations greater than 0.198184 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= 0.196382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146931 3.998187 2 0.200870 5.465959 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= 0.200870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146778 3.994039 2 0.200694 5.461158 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= 0.200694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146784 3.994204 2 0.200701 5.461346 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.897110153789654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1855 % Double Excitation Contribution (+/-): 0.0596 % / 99.7549 % ||T1||/||T2|| : 0.0431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.028086 | | 2 3 | 5 1 | 18 | | 0.009180 | | 3 2 | 1 1 | 7 | | 0.028086 | | 3 2 | 5 1 | 11 | | 0.009180 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.479300 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.487379 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.479300 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.487379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.008614 Printed all double excitations greater than 0.199814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5137 % Double Excitation Contribution (+/-): 0.1891 % / 99.2972 % ||T1||/||T2|| : 0.0719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.049463 | | 3 2 | 1 1 | 7 | | -0.049463 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.460956 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.501109 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.460956 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.501109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.014335 Printed all double excitations greater than 0.199486 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148594 4.043456 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148534 4.041824 Converged root to diff. 0.000060 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.949276650117767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1849 % Double Excitation Contribution (+/-): 0.0595 % / 99.7555 % ||T1||/||T2|| : 0.0430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.028031 | | 2 3 | 5 1 | 18 | | 0.009187 | | 3 2 | 1 1 | 7 | | 0.028031 | | 3 2 | 5 1 | 11 | | 0.009187 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.479399 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.487300 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.479399 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.487300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.008601 Printed all double excitations greater than 0.199815 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.551496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 -0.0738308945 -2.0090408374 2 0.0669474228 1.8217320449 3 0.3103944410 8.4462623894 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.171641845326121 @@ 5 2 -109.030863527957976 @@ 5 3 -108.787416509852690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : -2.0090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2992 % Double Excitation Contribution : 3.7008 % ||T1||/||T2|| : 5.1011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.685685 | | 7 3 | 1 1 | 37 | | -0.685685 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 7 2 1 1 | 7 28 | 1546 | 0.053536 | | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.047487 | | 6 3 2 3 | 5 2 1 1 | 33 35 | 1971 | 0.053536 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.047487 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.056929 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.056929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.196264 Printed all double excitations greater than 0.038475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.8217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8246 % Double Excitation Contribution : 3.1754 % ||T1||/||T2|| : 5.5220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.695125 | | 7 3 | 1 1 | 37 | | 0.695125 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.074720 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.074720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196799 Printed all double excitations greater than 0.035639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3918 % Double Excitation Contribution : 6.6082 % ||T1||/||T2|| : 3.7594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.946424 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 5 1 1 1 | 41 1 | 41 | 0.066074 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.104985 | | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.063007 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.063007 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.061558 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.061558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.193279 Printed all double excitations greater than 0.051413 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066034 1.796881 2 0.107539 2.926289 3 0.346366 9.425108 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.346366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.051538 1.402433 2 0.102858 2.798921 3 0.341396 9.289851 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.341396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053639 1.459594 2 0.103528 2.817128 3 0.342089 9.308725 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.053349 1.451697 2 0.103435 2.814611 3 0.341995 9.306159 Converged root to diff. 0.000094 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.755815894548832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6818 % Double Excitation Contribution : 3.3182 % ||T1||/||T2|| : 5.3978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.234557 | | 6 2 | 1 1 | 29 | | -0.668349 | | 7 3 | 1 1 | 37 | | -0.668349 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 7 2 1 1 | 7 28 | 1546 | 0.036701 | | 6 3 2 3 | 5 2 1 1 | 33 35 | 1971 | 0.036701 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061320 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196654 Printed all double excitations greater than 0.036432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.8146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6240 % Double Excitation Contribution : 3.3760 % ||T1||/||T2|| : 5.3498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.694070 | | 7 3 | 1 1 | 37 | | 0.694070 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.074950 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.074950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.196595 Printed all double excitations greater than 0.036748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8431 % Double Excitation Contribution : 7.1569 % ||T1||/||T2|| : 3.6018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.923628 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 5 1 1 1 | 41 1 | 41 | 0.060706 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.113593 | | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.064584 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.064584 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.069446 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.069446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.192710 Printed all double excitations greater than 0.053505 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.103435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125567 3.416858 2 0.128883 3.507090 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119922 3.263253 2 0.126670 3.446864 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120428 3.277010 2 0.126864 3.452137 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120389 3.275961 2 0.126847 3.451685 Converged root to diff. 0.000017 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.970963860493470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6174 % Double Excitation Contribution : 3.3826 % ||T1||/||T2|| : 5.3444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.367456 | | 6 2 | 1 1 | 29 | | -0.637562 | | 7 3 | 1 1 | 37 | | -0.637562 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.038061 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061862 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.196588 Printed all double excitations greater than 0.036784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3919 % Double Excitation Contribution : 3.6081 % ||T1||/||T2|| : 5.1687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.692945 | | 7 3 | 1 1 | 37 | | 0.692945 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.074696 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.074696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196359 Printed all double excitations greater than 0.037990 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121847 3.315633 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121520 3.306733 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121584 3.308480 Converged root to diff. -0.000064 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.976226546852445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6131 % Double Excitation Contribution : 3.3869 % ||T1||/||T2|| : 5.3409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.370009 | | 6 2 | 1 1 | 29 | | -0.636816 | | 7 3 | 1 1 | 37 | | -0.636816 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.038322 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061842 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.196584 Printed all double excitations greater than 0.036807 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.207446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0105751622 0.2877648025 2 0.0629290800 1.7123873750 3 0.1933720066 5.2619199670 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.087235788575924 @@ 5 2 -109.034881870760572 @@ 5 3 -108.904438944204728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.2878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3704 % Double Excitation Contribution (+/-): 0.1422 % / 0.4874 % ||T1||/||T2|| : 12.5634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.692363 | | 7 3 | 1 1 | 37 | | 0.692363 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004205 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.005485 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004205 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.005485 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.009771 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005891 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005286 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.009771 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005891 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005286 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009835 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.006477 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004089 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003816 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003268 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.006526 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.005390 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004373 | | 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003799 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010928 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004089 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.005390 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004373 | | 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | 0.003799 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003748 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004562 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003643 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009835 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009296 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004302 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010928 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003816 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.006526 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.006477 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003268 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004417 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004417 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.009076 | | 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003700 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003610 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003778 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.003778 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.006366 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012778 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007518 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004354 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012778 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004354 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003660 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003584 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003607 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003797 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.007744 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005127 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006043 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004924 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004564 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013185 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013655 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003354 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013185 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008302 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004564 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004983 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.009076 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012778 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003797 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003778 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.006366 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004354 | | 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003700 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003610 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012778 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.007518 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004354 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003584 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003607 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003660 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.003778 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013185 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.007744 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006043 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005127 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008302 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004564 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013655 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013185 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004924 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004564 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003354 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004983 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009296 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004302 | | 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003748 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004562 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.199369 Printed all double excitations greater than 0.003174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.7124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4171 % Double Excitation Contribution (+/-): 0.0953 % / 0.4876 % ||T1||/||T2|| : 13.0600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.701722 | | 7 3 | 1 1 | 37 | | -0.701722 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003865 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.003492 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.003865 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | 0.003492 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008621 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.004852 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005744 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.008621 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.004852 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.005744 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.006355 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.005082 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005990 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003980 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012691 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005075 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003894 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003137 | | 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004920 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005363 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004233 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005312 | | 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003372 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.003569 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.008807 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.005247 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004222 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.003569 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003980 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004233 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005312 | | 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003372 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004920 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.005247 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004222 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006054 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.006355 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.005082 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012691 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005075 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.008807 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003894 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.005363 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005990 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003137 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003918 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003918 | | 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | 0.003086 | | 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | -0.003086 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007726 | | 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003624 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003359 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004837 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012496 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007346 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004322 | | 5 2 2 1 | 13 2 1 1 | 29 2 | (-) 3147 | -0.003196 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003967 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | -0.003818 | | 5 2 2 1 | 1 2 1 2 | 17 9 | (-) 3415 | -0.003071 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003695 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003558 | | 6 1 1 2 | 2 2 2 1 | 10 16 | (-) 3688 | 0.003075 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003463 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003253 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003271 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.004894 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004095 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004837 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004527 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012827 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003779 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.007357 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012262 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003074 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003449 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004175 | | 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.004010 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004772 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007726 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003558 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004837 | | 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | 0.003624 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003359 | | 8 3 2 1 | 1 2 1 2 | 17 9 | (-) 4935 | 0.003071 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012496 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.007346 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004322 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003695 | | 5 3 3 1 | 10 2 1 1 | 29 2 | (-) 4667 | 0.003196 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003967 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | 0.003818 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003449 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004175 | | 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.004010 | | 7 1 1 3 | 4 2 1 1 | 4 19 | (-) 5322 | -0.003075 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.003463 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.004894 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003253 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003271 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004095 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003779 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004527 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.007357 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.012262 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012827 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | 0.004837 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003074 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004772 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.006036 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006454 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.008593 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004897 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005919 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007157 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003657 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.006036 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006454 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006054 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.008593 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003657 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004897 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005919 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.003054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.2619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1239 % Double Excitation Contribution (+/-): 0.1217 % / 0.7544 % ||T1||/||T2|| : 10.6368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.965297 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.023246 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.023246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.199122 Printed all double excitations greater than 0.018720 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.010568 0.287574 2 0.063813 1.736428 3 0.193804 5.273670 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.010569 0.287596 2 0.063787 1.735723 3 0.193791 5.273318 Converged root to diff. 0.000013 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.904020069958889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.2876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3708 % Double Excitation Contribution (+/-): 0.1420 % / 0.4872 % ||T1||/||T2|| : 12.5672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.692271 | | 7 3 | 1 1 | 37 | | 0.692271 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004209 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.005490 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004209 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.005490 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.009789 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005905 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005283 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.009789 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005905 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005283 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009825 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.006456 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004088 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003812 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003268 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.006530 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.005388 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004366 | | 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003799 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010919 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004088 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.005388 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004366 | | 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | 0.003799 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003746 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004556 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003641 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009825 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009280 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004298 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010919 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003812 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.006530 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.006456 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003268 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004419 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004419 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.009079 | | 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003695 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003608 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003782 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.003782 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.006372 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012773 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007517 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004353 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012773 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004353 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003657 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003583 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003605 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003795 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.007728 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005126 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006034 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004923 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004563 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013181 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013661 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003355 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013181 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008298 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004563 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004982 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.009079 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012773 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003795 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003782 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.006372 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004353 | | 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003695 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003608 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012773 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.007517 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004353 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003583 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003605 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003657 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.003782 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013181 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.007728 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006034 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005126 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008298 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004563 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013661 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013181 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004923 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004563 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003355 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004982 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009280 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004298 | | 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003746 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004556 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.003173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.7357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4167 % Double Excitation Contribution (+/-): 0.0950 % / 0.4883 % ||T1||/||T2|| : 13.0547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.701702 | | 7 3 | 1 1 | 37 | | -0.701702 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003872 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.003491 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.003872 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | 0.003491 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008661 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.004868 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005751 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.008661 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.004868 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.005751 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.006532 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.005157 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005941 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003980 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012693 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005073 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003892 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003138 | | 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004919 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005365 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004231 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005310 | | 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003372 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.003551 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.008792 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.005245 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004220 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.003551 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003980 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004231 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005310 | | 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003372 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004919 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.005245 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004220 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006017 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.006532 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.005157 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012693 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005073 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.008792 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003892 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.005365 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005941 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003138 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003922 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003922 | | 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | 0.003086 | | 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | -0.003086 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007729 | | 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003624 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003360 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004838 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012497 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007347 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004322 | | 5 2 2 1 | 13 2 1 1 | 29 2 | (-) 3147 | -0.003193 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003968 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | -0.003819 | | 5 2 2 1 | 1 2 1 2 | 17 9 | (-) 3415 | -0.003073 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003692 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003563 | | 6 1 1 2 | 2 2 2 1 | 10 16 | (-) 3688 | 0.003076 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003478 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003253 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003271 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.004903 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004095 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004839 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004528 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012828 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003785 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.007303 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012256 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003074 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003450 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004176 | | 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.004009 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004774 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007729 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003563 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004838 | | 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | 0.003624 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003360 | | 8 3 2 1 | 1 2 1 2 | 17 9 | (-) 4935 | 0.003073 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012497 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.007347 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004322 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003692 | | 5 3 3 1 | 10 2 1 1 | 29 2 | (-) 4667 | 0.003193 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003968 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | 0.003819 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003450 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004176 | | 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.004009 | | 7 1 1 3 | 4 2 1 1 | 4 19 | (-) 5322 | -0.003076 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.003478 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.004903 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003253 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003271 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004095 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003785 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004528 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.007303 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.012256 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012828 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | 0.004839 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003074 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004774 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.006037 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006456 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.008591 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004896 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005920 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007158 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003654 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.006037 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006456 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006017 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.008591 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003654 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004896 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005920 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.003055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.2733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1235 % Double Excitation Contribution (+/-): 0.1216 % / 0.7549 % ||T1||/||T2|| : 10.6345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.965202 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.023283 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.023283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.199122 Printed all double excitations greater than 0.018724 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.063787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.010524 0.286385 2 0.070968 1.931138 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.070968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.010514 0.286103 2 0.070619 1.921639 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.070619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.010514 0.286095 2 0.070636 1.922101 Converged root to diff. -0.000017 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.027175022992353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.2861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3742 % Double Excitation Contribution (+/-): 0.1404 % / 0.4853 % ||T1||/||T2|| : 12.6018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.691489 | | 7 3 | 1 1 | 37 | | 0.691489 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004256 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.005530 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004256 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.005530 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.009943 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005981 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005270 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.009943 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005981 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005270 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009803 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.006221 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004081 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003789 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003268 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.006564 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.005373 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004298 | | 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003808 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010894 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004081 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.005373 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004298 | | 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | 0.003808 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003732 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004525 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003632 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009803 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009161 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004267 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010894 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003789 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.006564 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.006221 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003268 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004450 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004450 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.009103 | | 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003662 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003583 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003806 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.003806 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.006419 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012730 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007493 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004344 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012730 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004344 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003635 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003563 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003574 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003777 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.007601 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005113 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005973 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004913 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004555 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013140 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013541 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003328 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013140 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008269 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004555 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004974 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.009103 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012730 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003777 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003806 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.006419 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004344 | | 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003662 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003583 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012730 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.007493 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004344 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003563 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003574 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003635 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.003806 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013140 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.007601 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005973 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005113 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008269 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004555 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013541 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013140 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004913 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004555 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003328 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004974 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009161 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004267 | | 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003732 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004525 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.003164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.9221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4124 % Double Excitation Contribution (+/-): 0.0928 % / 0.4948 % ||T1||/||T2|| : 13.0072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.701543 | | 7 3 | 1 1 | 37 | | -0.701543 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003940 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.003470 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.003940 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | 0.003470 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008968 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.004991 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005802 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.008968 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.004991 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.005802 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.007885 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.005722 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005491 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003978 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012730 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005059 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003889 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003143 | | 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004908 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005375 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004215 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005300 | | 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003370 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.003406 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.008694 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.005238 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004206 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.003406 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003978 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004215 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005300 | | 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003370 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004908 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.005238 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004206 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005702 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.007885 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.005722 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012730 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005059 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.008694 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003889 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.005375 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005491 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003143 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003950 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003950 | | 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | 0.003086 | | 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | -0.003086 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007747 | | 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003632 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003362 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004845 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012495 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007354 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004325 | | 5 2 2 1 | 13 2 1 1 | 29 2 | (-) 3147 | -0.003159 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003978 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | -0.003821 | | 5 2 2 1 | 1 2 1 2 | 17 9 | (-) 3415 | -0.003080 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003662 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003595 | | 6 1 1 2 | 2 2 2 1 | 10 16 | (-) 3688 | 0.003073 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003579 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003251 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003275 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.004971 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004097 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004849 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004530 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012821 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003832 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.006843 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012300 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003082 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003456 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004179 | | 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.003997 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004786 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007747 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003595 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004845 | | 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | 0.003632 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003362 | | 8 3 2 1 | 1 2 1 2 | 17 9 | (-) 4935 | 0.003080 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012495 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.007354 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004325 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003662 | | 5 3 3 1 | 10 2 1 1 | 29 2 | (-) 4667 | 0.003159 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003978 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | 0.003821 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003456 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004179 | | 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.003997 | | 7 1 1 3 | 4 2 1 1 | 4 19 | (-) 5322 | -0.003073 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.003579 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.004971 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003251 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003275 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004097 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003832 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004530 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.006843 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.012300 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012821 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | 0.004849 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003082 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004786 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.006044 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006462 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.008574 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004885 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005923 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007162 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003632 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.006044 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006462 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.005702 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.008574 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003632 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004885 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005923 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199412 Printed all double excitations greater than 0.003066 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.010514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.010517 0.286176 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.087294181159422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.2862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3759 % Double Excitation Contribution (+/-): 0.1397 % / 0.4844 % ||T1||/||T2|| : 12.6186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.691177 | | 7 3 | 1 1 | 37 | | 0.691177 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004276 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.005540 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004276 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.005540 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.010007 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006010 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005268 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.010007 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006010 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005268 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009791 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.006115 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004077 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003780 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003268 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.006576 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.005364 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004274 | | 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003810 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010880 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004077 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.005364 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004274 | | 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | 0.003810 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003726 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004510 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003627 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009791 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009107 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004253 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010880 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003780 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.006576 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.006115 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003268 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004462 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004462 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.009111 | | 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003648 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003572 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003814 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.003814 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.006435 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012711 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007482 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004340 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012711 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004340 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003627 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003554 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003561 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003769 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.007543 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005102 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005948 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004908 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004552 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013123 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013483 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003316 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013123 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008257 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004552 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004970 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.009111 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012711 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003769 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003814 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.006435 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004340 | | 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003648 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003572 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012711 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.007482 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004340 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003554 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003561 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003627 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.003814 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013123 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.007543 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005948 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005102 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008257 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004552 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013483 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013123 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004908 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004552 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003316 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004970 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009107 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004253 | | 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003726 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004510 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.003160 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.522877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1072129397 2.9174124953 2 0.2043249023 5.5599634198 3 0.4572900088 12.4434941236 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.990598011071256 @@ 6 2 -108.893486048515669 @@ 6 3 -108.640520942050216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5366 % Double Excitation Contribution : 3.4634 % ||T1||/||T2|| : 5.2795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.978351 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058938 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.058472 | | 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.043598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196506 Printed all double excitations greater than 0.037221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4918 % Double Excitation Contribution : 3.5082 % ||T1||/||T2|| : 5.2445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.975067 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.056790 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.051015 | | 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.049120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.196461 Printed all double excitations greater than 0.037460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.8260 % Double Excitation Contribution : 65.1740 % ||T1||/||T2|| : 0.7310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | -0.573909 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.602435 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.252162 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | -0.183301 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.368620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.118027 Printed all double excitations greater than 0.161461 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.457290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115439 3.141245 2 0.211682 5.760156 3 0.461479 12.557483 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.461479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114957 3.128147 2 0.211244 5.748250 3 0.461227 12.550629 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.461227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114985 3.128895 2 0.211269 5.748932 3 0.461246 12.551146 Converged root to diff. -0.000019 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.636564810647812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3801 % Double Excitation Contribution : 3.6199 % ||T1||/||T2|| : 5.1600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.977530 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.060326 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.063924 | | 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.043243 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.038328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196347 Printed all double excitations greater than 0.038052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4497 % Double Excitation Contribution : 3.5503 % ||T1||/||T2|| : 5.2122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.974740 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.056492 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.051629 | | 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.048713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196418 Printed all double excitations greater than 0.037684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.7824 % Double Excitation Contribution : 64.2176 % ||T1||/||T2|| : 0.7465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | -0.581501 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.597524 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.247471 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | -0.181637 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.368435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.119637 Printed all double excitations greater than 0.160272 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.211269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136646 3.718323 2 0.231719 6.305393 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135280 3.681163 2 0.230385 6.269085 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135367 3.683520 2 0.230469 6.271384 Converged root to diff. -0.000084 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.867341828692403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9115 % Double Excitation Contribution : 4.0885 % ||T1||/||T2|| : 4.8434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.974966 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.063738 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.077807 | | 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.041898 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.042908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195869 Printed all double excitations greater than 0.040440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3243 % Double Excitation Contribution : 3.6757 % ||T1||/||T2|| : 5.1191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.973689 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.055445 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.052833 | | 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.047382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196290 Printed all double excitations greater than 0.038344 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141282 3.844471 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140941 3.835206 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140960 3.835717 Converged root to diff. -0.000019 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.956850923766012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7696 % Double Excitation Contribution : 4.2304 % ||T1||/||T2|| : 4.7580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.974152 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.064605 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.081521 | | 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.041393 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.044226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.195724 Printed all double excitations greater than 0.041136 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.541893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0753506058 2.0503942839 2 0.1722265041 4.6865215741 3 0.4809189078 13.0864691743 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.022460345038184 @@ 6 2 -108.925584446708584 @@ 6 3 -108.616892042990884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0933 % Double Excitation Contribution (+/-): 0.1774 % / 0.7293 % ||T1||/||T2|| : 10.4545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.983130 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026058 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.021361 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.019743 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | -0.020931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.019044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1061 % Double Excitation Contribution (+/-): 0.1182 % / 0.7756 % ||T1||/||T2|| : 10.5297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.978874 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.029553 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.028136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.7832 % Double Excitation Contribution (+/-): 7.7674 % / 74.4494 % ||T1||/||T2|| : 0.4651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.143951 | | 6 1 | 1 1 | 1 | | -0.379280 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.633911 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.214411 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.503781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9307 Printed all single excitations greater than 0.084340 Printed all double excitations greater than 0.181347 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.480919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081650 2.221812 2 0.177811 4.838477 3 0.486180 13.229640 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081150 2.208212 2 0.177367 4.826403 3 0.485756 13.218097 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.485756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081190 2.209280 2 0.177402 4.827353 3 0.485797 13.219198 Converged root to diff. -0.000040 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.612014350409325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0823 % Double Excitation Contribution (+/-): 0.1729 % / 0.7449 % ||T1||/||T2|| : 10.3906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.982829 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025665 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.022694 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.020659 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | -0.020868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1040 % Double Excitation Contribution (+/-): 0.1166 % / 0.7793 % ||T1||/||T2|| : 10.5171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.978668 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.029397 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.028007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0517 % Double Excitation Contribution (+/-): 7.1571 % / 71.7912 % ||T1||/||T2|| : 0.5164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.145113 | | 6 1 | 1 1 | 1 | | -0.421365 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.614336 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.205147 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.506613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.091764 Printed all double excitations greater than 0.177706 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102031 2.776393 2 0.196909 5.358175 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.196909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101069 2.750232 2 0.195979 5.332860 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.195979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101115 2.751476 2 0.196023 5.334044 Converged root to diff. -0.000044 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.901788435216176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0371 % Double Excitation Contribution (+/-): 0.1576 % / 0.8053 % ||T1||/||T2|| : 10.1414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.981663 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024141 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.026936 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.023619 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | -0.020489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0960 % Double Excitation Contribution (+/-): 0.1114 % / 0.7926 % ||T1||/||T2|| : 10.4701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.977866 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.028641 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.027369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019015 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.101115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105465 2.869859 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.105465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105284 2.864912 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.105284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105291 2.865120 Converged root to diff. -0.000008 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.992519718328651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0274 % Double Excitation Contribution (+/-): 0.1545 % / 0.8181 % ||T1||/||T2|| : 10.0906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.981384 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.023788 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.027706 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024188 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | -0.020364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019724 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.522877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1072129397 2.9174124953 2 0.2043249023 5.5599634198 3 0.4572900088 12.4434941236 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.990598011071256 @@ 7 2 -108.893486048515669 @@ 7 3 -108.640520942050216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5366 % Double Excitation Contribution : 3.4634 % ||T1||/||T2|| : 5.2795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.978351 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058938 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.058472 | | 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.043598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196506 Printed all double excitations greater than 0.037221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4918 % Double Excitation Contribution : 3.5082 % ||T1||/||T2|| : 5.2445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.975067 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.056790 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.051015 | | 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.049120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.196461 Printed all double excitations greater than 0.037460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.8260 % Double Excitation Contribution : 65.1740 % ||T1||/||T2|| : 0.7310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | -0.573909 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.252162 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.602435 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | -0.183301 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.368620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.118027 Printed all double excitations greater than 0.161461 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.457290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115439 3.141245 2 0.211682 5.760156 3 0.461479 12.557483 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.461479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114957 3.128147 2 0.211244 5.748250 3 0.461227 12.550629 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.461227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114985 3.128895 2 0.211269 5.748932 3 0.461246 12.551146 Converged root to diff. -0.000019 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.636564810647812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3801 % Double Excitation Contribution : 3.6199 % ||T1||/||T2|| : 5.1600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.977530 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.060326 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.063924 | | 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.043243 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.038328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196347 Printed all double excitations greater than 0.038052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4497 % Double Excitation Contribution : 3.5503 % ||T1||/||T2|| : 5.2122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.974740 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.056492 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.051629 | | 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.048713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196418 Printed all double excitations greater than 0.037684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.7824 % Double Excitation Contribution : 64.2176 % ||T1||/||T2|| : 0.7465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | -0.581501 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.247471 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.597524 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | -0.181637 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.368435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.119637 Printed all double excitations greater than 0.160272 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.211269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136646 3.718323 2 0.231719 6.305393 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135280 3.681163 2 0.230385 6.269085 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135367 3.683520 2 0.230469 6.271384 Converged root to diff. -0.000084 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.867341828692389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9115 % Double Excitation Contribution : 4.0885 % ||T1||/||T2|| : 4.8434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.974966 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.063738 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.077807 | | 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.041898 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.042908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195869 Printed all double excitations greater than 0.040440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3243 % Double Excitation Contribution : 3.6757 % ||T1||/||T2|| : 5.1191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.973689 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.055445 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.052833 | | 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.047382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196290 Printed all double excitations greater than 0.038344 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141282 3.844471 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140941 3.835206 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140960 3.835717 Converged root to diff. -0.000019 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.956850923766012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7696 % Double Excitation Contribution : 4.2304 % ||T1||/||T2|| : 4.7580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.974152 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.064605 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.081521 | | 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.041393 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.044226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.195724 Printed all double excitations greater than 0.041136 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.541893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0753506058 2.0503942839 2 0.1722265041 4.6865215741 3 0.4809189078 13.0864691743 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.022460345038184 @@ 7 2 -108.925584446708584 @@ 7 3 -108.616892042990884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0933 % Double Excitation Contribution (+/-): 0.1774 % / 0.7293 % ||T1||/||T2|| : 10.4545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.983130 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026058 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.021361 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.019743 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | -0.020931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.019044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1061 % Double Excitation Contribution (+/-): 0.1182 % / 0.7756 % ||T1||/||T2|| : 10.5297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.978874 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.029553 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.028136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.7832 % Double Excitation Contribution (+/-): 7.7674 % / 74.4494 % ||T1||/||T2|| : 0.4651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.143951 | | 7 1 | 1 1 | 1 | | -0.379280 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.214411 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.633911 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.503781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9307 Printed all single excitations greater than 0.084340 Printed all double excitations greater than 0.181347 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.480919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081650 2.221812 2 0.177811 4.838477 3 0.486180 13.229640 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081150 2.208212 2 0.177367 4.826403 3 0.485756 13.218097 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.485756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081190 2.209280 2 0.177402 4.827353 3 0.485797 13.219198 Converged root to diff. -0.000040 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.612014350409325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0823 % Double Excitation Contribution (+/-): 0.1729 % / 0.7449 % ||T1||/||T2|| : 10.3906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.982829 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025665 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.022694 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.020659 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | -0.020868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1040 % Double Excitation Contribution (+/-): 0.1166 % / 0.7793 % ||T1||/||T2|| : 10.5171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.978668 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.029397 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.028007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0517 % Double Excitation Contribution (+/-): 7.1571 % / 71.7912 % ||T1||/||T2|| : 0.5164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.145113 | | 7 1 | 1 1 | 1 | | -0.421365 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.205147 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.614336 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.506613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.091764 Printed all double excitations greater than 0.177706 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102031 2.776393 2 0.196909 5.358175 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.196909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101069 2.750232 2 0.195979 5.332860 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.195979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101115 2.751476 2 0.196023 5.334044 Converged root to diff. -0.000044 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.901788435216176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0371 % Double Excitation Contribution (+/-): 0.1576 % / 0.8053 % ||T1||/||T2|| : 10.1414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.981663 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024141 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.026936 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.023619 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | -0.020489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0960 % Double Excitation Contribution (+/-): 0.1114 % / 0.7926 % ||T1||/||T2|| : 10.4701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.977866 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.028641 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.027369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019015 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.101115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105465 2.869859 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.105465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105284 2.864912 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.105284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105291 2.865120 Converged root to diff. -0.000008 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.992519718328651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0274 % Double Excitation Contribution (+/-): 0.1545 % / 0.8181 % ||T1||/||T2|| : 10.0906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.981384 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.023788 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.027706 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024188 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | -0.020364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019724 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.785698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 -0.0542469341 -1.4761341653 2 -0.0160027469 -0.4354568954 3 0.6920736192 18.8322811530 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.152057884879540 @@ 8 2 -109.113813697742557 @@ 8 3 -108.405737331625900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : -1.4761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4985 % Double Excitation Contribution : 2.5015 % ||T1||/||T2|| : 6.2431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.697681 | | 7 2 | 1 1 | 7 | | -0.697681 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.033349 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.033349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197483 Printed all double excitations greater than 0.031632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : -0.4355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5508 % Double Excitation Contribution : 3.4492 % ||T1||/||T2|| : 5.2908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.694542 | | 7 2 | 1 1 | 7 | | 0.694542 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.072415 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.072415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.196521 Printed all double excitations greater than 0.037144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1581 % Double Excitation Contribution : 97.8419 % ||T1||/||T2|| : 0.1485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | -0.088882 | | 7 2 | 2 1 | 8 | | -0.088882 | | 8 1 | 1 2 | 4 | | -0.068813 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.668228 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.668228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.029381 Printed all double excitations greater than 0.197830 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.692074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 -0.006174 -0.167992 2 0.026371 0.717594 3 0.709370 19.302930 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.709370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 -0.013588 -0.369742 2 0.019788 0.538463 3 0.706521 19.225411 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.706521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 -0.012329 -0.335494 2 0.020904 0.568829 3 0.706996 19.238352 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.706996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 -0.012537 -0.341140 2 0.020720 0.563820 3 0.706918 19.236214 Converged root to diff. 0.000079 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.390893079177218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : -0.3411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8438 % Double Excitation Contribution : 2.1562 % ||T1||/||T2|| : 6.7364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.698731 | | 7 2 | 1 1 | 7 | | -0.698731 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | 0.005885 | | 5 4 1 1 | 8 1 1 1 | 8 1 | 8 | 0.006526 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | -0.005885 | | 5 4 1 1 | 1 1 2 1 | 15 1 | 15 | -0.006526 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.008297 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.008297 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.011981 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.008046 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.009752 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.007222 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.009752 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.013297 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.011974 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.011517 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.011517 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.011974 | | 5 2 1 3 | 14 7 2 1 | 28 20 | 1111 | 0.005990 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.011981 | | 6 2 2 3 | 7 7 1 1 | 35 20 | 1118 | -0.005990 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.007222 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.009752 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.008046 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.009752 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.013297 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006477 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006477 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.014269 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.022932 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.009276 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.008196 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.022932 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008196 | | 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | 0.007382 | | 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | 0.007508 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.008027 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006429 | | 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.008034 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.024134 | | 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.008034 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.008696 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006429 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.024134 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | -0.008696 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.008734 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.014269 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.009276 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.022932 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008196 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.022932 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.008196 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.008027 | | 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | -0.007382 | | 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | -0.007508 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006429 | | 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.008034 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006429 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.008696 | | 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.008034 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.024134 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.024134 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | 0.008696 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.008734 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.011981 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.022589 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.009752 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.007572 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.015859 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.011451 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.023412 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.007518 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.009752 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006264 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.016316 | | 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | 0.006280 | | 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | 0.006716 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.006619 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.026118 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.013297 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009893 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.007000 | | 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | 0.007159 | | 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | 0.005880 | | 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.009740 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.011981 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.023412 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.007518 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.009752 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.007572 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.011451 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.022589 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.009752 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.026118 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.006619 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.013297 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009893 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.007000 | | 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.009740 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.016316 | | 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | -0.006280 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.015859 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006264 | | 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | -0.007159 | | 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | -0.005880 | | 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | -0.006716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.197832 Printed all double excitations greater than 0.005874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 0.5638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7930 % Double Excitation Contribution : 3.2070 % ||T1||/||T2|| : 5.4938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.695280 | | 7 2 | 1 1 | 7 | | 0.695280 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.073661 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.073661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196767 Printed all double excitations greater than 0.035816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0123 % Double Excitation Contribution : 96.9877 % ||T1||/||T2|| : 0.1762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | -0.109325 | | 7 2 | 2 1 | 8 | | -0.109325 | | 8 1 | 1 2 | 4 | | -0.070419 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.659633 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.659633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.034712 Printed all double excitations greater than 0.196965 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.020720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113431 3.086602 2 0.135469 3.686300 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103393 2.813473 2 0.126082 3.430856 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104291 2.837889 2 0.126919 3.453647 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104211 2.835736 2 0.126845 3.451631 Converged root to diff. 0.000074 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.970965852820171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7567 % Double Excitation Contribution : 2.2433 % ||T1||/||T2|| : 6.6013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.697379 | | 7 2 | 1 1 | 7 | | -0.697379 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | 0.006689 | | 5 4 1 1 | 8 1 1 1 | 8 1 | 8 | 0.006645 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | -0.006689 | | 5 4 1 1 | 1 1 2 1 | 15 1 | 15 | -0.006645 | | 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | -0.010019 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | 0.007356 | | 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | 0.010019 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | -0.007356 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.009321 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.009321 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.012520 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.024147 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.007949 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.008903 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.019344 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.010669 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.008903 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.013871 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.014689 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.013355 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.013355 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.014689 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.012520 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.019344 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.010669 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.008903 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.024147 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.007949 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.008903 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.013871 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006733 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006733 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.015096 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.023961 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.006001 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.009697 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.008446 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.023961 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008446 | | 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | 0.006790 | | 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | 0.007860 | | 5 3 2 1 | 1 2 1 2 | 17 9 | 1648 | 0.006162 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.007570 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.006001 | | 6 4 1 2 | 8 2 2 1 | 16 16 | 1927 | -0.009588 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.007288 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.007288 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006652 | | 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.007914 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.025146 | | 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.007914 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.008971 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006652 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.025146 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | -0.008971 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.009101 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.015096 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.006001 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.006001 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.009697 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.023961 | | 8 2 2 1 | 1 2 1 2 | 17 9 | 3168 | -0.006162 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008446 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.023961 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.008446 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.007570 | | 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | -0.006790 | | 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | -0.007860 | | 7 1 1 2 | 2 5 2 1 | 10 19 | 3561 | 0.009588 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006652 | | 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.007914 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006652 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.007288 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.008971 | | 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.007914 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.007288 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.025146 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.025146 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | 0.008971 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.009101 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012520 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.008260 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.008903 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.007709 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.017434 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.006952 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.007706 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.008903 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006132 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018769 | | 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | 0.006136 | | 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | 0.006778 | | 7 1 2 1 | 7 8 1 2 | 13 21 | 4864 | 0.006108 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.015831 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.013871 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010160 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.007437 | | 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | 0.007194 | | 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | 0.006412 | | 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.010202 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012520 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.007706 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.008903 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.007709 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.006952 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.008260 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.008903 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.015831 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.013871 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010160 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.007437 | | 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.010202 | | 8 3 1 3 | 2 6 1 1 | 2 39 | 5303 | -0.006108 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018769 | | 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | -0.006136 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.017434 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006132 | | 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | -0.007194 | | 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | -0.006412 | | 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | -0.006778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197744 Printed all double excitations greater than 0.005991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3922 % Double Excitation Contribution : 3.6078 % ||T1||/||T2|| : 5.1689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.692945 | | 7 2 | 1 1 | 7 | | 0.692945 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.074693 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.074693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196359 Printed all double excitations greater than 0.037988 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.104211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106324 2.893211 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.106324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106133 2.888031 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.106133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106150 2.888489 Converged root to diff. -0.000017 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.991660932853947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7407 % Double Excitation Contribution : 2.2593 % ||T1||/||T2|| : 6.5774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.697294 | | 7 2 | 1 1 | 7 | | -0.697294 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | 0.006710 | | 5 4 1 1 | 8 1 1 1 | 8 1 | 8 | 0.006641 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | -0.006710 | | 5 4 1 1 | 1 1 2 1 | 15 1 | 15 | -0.006641 | | 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | -0.010161 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | 0.007415 | | 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | 0.010161 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | -0.007415 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.009342 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.009342 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.012525 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.024691 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.008155 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.008890 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.019786 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.010858 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.008890 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.013876 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.014736 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.013383 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.013383 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.014736 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.012525 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.019786 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.010858 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.008890 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.024691 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.008155 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.008890 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.013876 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006740 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006740 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.015107 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.023972 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.009702 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.008449 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.023972 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008449 | | 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | 0.006773 | | 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | 0.007864 | | 5 3 2 1 | 1 2 1 2 | 17 9 | 1648 | 0.006166 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.007555 | | 6 4 1 2 | 8 2 2 1 | 16 16 | 1927 | -0.009666 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.007318 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.007318 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006655 | | 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.007909 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.025156 | | 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.007909 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.008974 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006655 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.025156 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | -0.008974 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.009105 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.015107 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.009702 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.023972 | | 8 2 2 1 | 1 2 1 2 | 17 9 | 3168 | -0.006166 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008449 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.023972 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.008449 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.007555 | | 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | -0.006773 | | 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | -0.007864 | | 7 1 1 2 | 2 5 2 1 | 10 19 | 3561 | 0.009666 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006655 | | 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.007909 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006655 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.007318 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.008974 | | 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.007909 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.007318 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.025156 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.025156 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | 0.008974 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.009105 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012525 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.008451 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.008890 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.007709 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.017450 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.006853 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.008258 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.008890 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006126 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018803 | | 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | 0.006130 | | 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | 0.006777 | | 7 1 2 1 | 7 8 1 2 | 13 21 | 4864 | 0.006111 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.015625 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.013876 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010159 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.007439 | | 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | 0.007192 | | 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | 0.006419 | | 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.010208 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012525 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.008258 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.008890 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.007709 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.006853 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.008451 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.008890 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.015625 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.013876 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010159 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.007439 | | 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.010208 | | 8 3 1 3 | 2 6 1 1 | 2 39 | 5303 | -0.006111 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018803 | | 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | -0.006130 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.017450 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006126 | | 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | -0.007192 | | 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | -0.006419 | | 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | -0.006777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197728 Printed all double excitations greater than 0.006012 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.716739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 -0.0018933316 -0.0515201729 2 0.0322057142 0.8763620633 3 0.5904457177 16.0668452791 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.099704282378653 @@ 8 2 -109.065605236587245 @@ 8 3 -108.507365233117909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : -0.0515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4117 % Double Excitation Contribution (+/-): 0.1184 % / 0.4699 % ||T1||/||T2|| : 12.9998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.702682 | | 7 2 | 1 1 | 7 | | 0.702682 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003449 | | 5 4 1 1 | 8 1 1 1 | 8 1 | (-) 8 | -0.003543 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003449 | | 5 4 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.003543 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.005913 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.003701 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.005913 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.003701 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005335 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005335 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.003402 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.005713 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003249 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006930 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006930 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003249 | | 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | -0.003104 | | 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | -0.003104 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008543 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.005713 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.003402 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003744 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003744 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007501 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012309 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003229 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004742 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004268 | | 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | -0.003495 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003278 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.007206 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.003399 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003853 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003748 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003860 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003257 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004219 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003297 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.011133 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.011466 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003202 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003376 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012678 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004112 | | 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.004061 | | 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004716 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003219 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005829 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004046 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004475 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004621 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007501 | | 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | -0.003495 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003278 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004742 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.007206 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012309 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004268 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003860 | | 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.003399 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003853 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003748 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003229 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004219 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003257 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003376 | | 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.004061 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003219 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003297 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004046 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.011133 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.011466 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003202 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004112 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005829 | | 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004716 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012678 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004475 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004621 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005913 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006314 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.012200 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003960 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005042 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.004619 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.003420 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.004120 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.005057 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008788 | | 7 1 2 1 | 8 4 1 2 | 14 17 | (-) 4765 | 0.003188 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.009777 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007032 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004267 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005291 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.003808 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003071 | | 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003719 | | 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003270 | | 4 1 5 1 | 2 5 1 2 | 24 18 | (+) 4800 | 0.003349 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.005237 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005913 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006314 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008543 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.004120 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.005057 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003960 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.004619 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.003420 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.012200 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.009777 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007032 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004267 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005291 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.003808 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003071 | | 8 3 1 3 | 3 3 2 1 | 6 36 | (+) 5232 | 0.003349 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.005237 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008788 | | 7 3 2 3 | 8 1 1 1 | 14 34 | (-) 5190 | 0.003188 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005042 | | 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003719 | | 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199411 Printed all double excitations greater than 0.003068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 0.8764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9916 % Double Excitation Contribution (+/-): 0.1318 % / 0.8766 % ||T1||/||T2|| : 9.9081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.702203 | | 7 2 | 1 1 | 7 | | -0.702203 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.039072 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.039072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.198989 Printed all double excitations greater than 0.020083 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7679 % Double Excitation Contribution (+/-): 0.8223 % / 97.4099 % ||T1||/||T2|| : 0.1342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 8 1 | 1 2 | 4 | | -0.121261 | | 8 1 | 3 2 | 6 | | -0.028317 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.680652 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.680652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.026592 Printed all double excitations greater than 0.198224 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.590446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.024209 0.658764 2 0.057134 1.554702 3 0.600920 16.351877 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.600920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.022473 0.611514 2 0.055450 1.508882 3 0.600113 16.329896 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.600113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.022601 0.615000 2 0.055575 1.512286 3 0.600174 16.331563 Converged root to diff. -0.000061 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.497637037191907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4245 % Double Excitation Contribution (+/-): 0.1093 % / 0.4662 % ||T1||/||T2|| : 13.1438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.702424 | | 7 2 | 1 1 | 7 | | 0.702424 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003573 | | 5 4 1 1 | 8 1 1 1 | 8 1 | (-) 8 | -0.003544 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003573 | | 5 4 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.003544 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.006864 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004109 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.006864 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004109 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005473 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005473 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.008111 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003431 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007092 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007092 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003431 | | 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | -0.003096 | | 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | -0.003096 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007675 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.008111 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003796 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003796 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007591 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012405 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003360 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004782 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004292 | | 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | -0.003552 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003319 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.007266 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.003337 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003898 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003781 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003813 | | 6 4 1 2 | 2 2 2 1 | 10 16 | (-) 1921 | 0.003063 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003251 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004464 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003482 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.009840 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.011812 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003405 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012762 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004139 | | 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.004050 | | 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004765 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003241 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005870 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004068 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004499 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004682 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007591 | | 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | -0.003552 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003319 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004782 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.007266 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012405 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004292 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003813 | | 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.003337 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003898 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003781 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003360 | | 7 1 1 2 | 4 5 1 1 | 4 19 | (-) 3555 | 0.003063 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004464 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003251 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003405 | | 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.004050 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003241 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003482 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004068 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.009840 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.011812 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004139 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005870 | | 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004765 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012762 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004499 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004682 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005966 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006377 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.009709 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003973 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005170 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.004294 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004988 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008940 | | 7 1 2 1 | 8 4 1 2 | 14 17 | (-) 4765 | 0.003160 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.008468 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007091 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004268 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005314 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.003856 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003096 | | 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003724 | | 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003315 | | 4 1 5 1 | 2 5 1 2 | 24 18 | (+) 4800 | 0.003362 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.005286 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005966 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006377 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007675 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004988 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003973 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.004294 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.009709 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.008468 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007091 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004268 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005314 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.003856 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003096 | | 8 3 1 3 | 3 3 2 1 | 6 36 | (+) 5232 | 0.003362 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.005286 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008940 | | 7 3 2 3 | 8 1 1 1 | 14 34 | (-) 5190 | 0.003160 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005170 | | 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003724 | | 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199424 Printed all double excitations greater than 0.003034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.5123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9952 % Double Excitation Contribution (+/-): 0.1227 % / 0.8821 % ||T1||/||T2|| : 9.9259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.701960 | | 7 2 | 1 1 | 7 | | -0.701960 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.038933 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.038933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8424 % Double Excitation Contribution (+/-): 0.8232 % / 97.3344 % ||T1||/||T2|| : 0.1370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 8 1 | 1 2 | 4 | | -0.123764 | | 8 1 | 3 2 | 6 | | -0.028616 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.679921 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.679921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.027147 Printed all double excitations greater than 0.198149 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.055575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.071370 1.942073 2 0.104302 2.838206 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.104302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068899 1.874838 2 0.101746 2.768643 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.101746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.069035 1.878545 2 0.101889 2.772533 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.101889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.069028 1.878346 2 0.101881 2.772329 Converged root to diff. 0.000007 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.995929725139774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4134 % Double Excitation Contribution (+/-): 0.0933 % / 0.4933 % ||T1||/||T2|| : 13.0177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.701582 | | 7 2 | 1 1 | 7 | | 0.701582 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003925 | | 5 4 1 1 | 8 1 1 1 | 8 1 | (-) 8 | -0.003475 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003925 | | 5 4 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.003475 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.008899 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004964 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.008899 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004964 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005791 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005791 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.003858 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012437 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004242 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003771 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007309 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007309 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003771 | | 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | -0.003086 | | 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | -0.003086 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005780 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.012437 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004242 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.003858 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003944 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003944 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007743 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012497 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003587 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004844 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004325 | | 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | -0.003631 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003361 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.007353 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.003168 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003976 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003820 | | 5 3 2 1 | 1 2 1 2 | 17 9 | (-) 1648 | -0.003078 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003670 | | 6 4 1 2 | 2 2 2 1 | 10 16 | (-) 1921 | 0.003074 | | 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003559 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003253 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004957 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003821 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006951 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.012294 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003081 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003454 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012824 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004179 | | 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.004000 | | 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004847 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003274 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005923 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004097 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004530 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004783 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007743 | | 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | -0.003631 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003361 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004844 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.007353 | | 8 2 2 1 | 1 2 1 2 | 17 9 | (-) 3168 | -0.003078 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012497 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004325 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003670 | | 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.003168 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003976 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003820 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003587 | | 7 1 1 2 | 4 5 1 1 | 4 19 | (-) 3555 | 0.003074 | | 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003559 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004957 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003253 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003454 | | 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.004000 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003274 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003821 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004097 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006951 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.012294 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004179 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005923 | | 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004847 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012824 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004530 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003081 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004783 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.006043 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006461 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004865 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003979 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005312 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.003441 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003714 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004887 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009049 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005595 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007161 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004219 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005303 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.003891 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003142 | | 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003713 | | 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003356 | | 4 1 5 1 | 2 5 1 2 | 24 18 | (+) 4800 | 0.003371 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.005373 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.006043 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006461 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005780 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003714 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004887 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003979 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.003441 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004865 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005595 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007161 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004219 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005303 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.003891 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003142 | | 8 3 1 3 | 3 3 2 1 | 6 36 | (+) 5232 | 0.003371 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.005373 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009049 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005312 | | 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003713 | | 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199412 Printed all double excitations greater than 0.003064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.7723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9817 % Double Excitation Contribution (+/-): 0.1069 % / 0.9114 % ||T1||/||T2|| : 9.8590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.701207 | | 7 2 | 1 1 | 7 | | -0.701207 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.037722 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.037722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020183 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.069028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.070710 1.924115 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.070710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.070628 1.921893 Converged root to diff. 0.000082 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.027182682979017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4123 % Double Excitation Contribution (+/-): 0.0929 % / 0.4949 % ||T1||/||T2|| : 13.0056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.701542 | | 7 2 | 1 1 | 7 | | 0.701542 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003939 | | 5 4 1 1 | 8 1 1 1 | 8 1 | (-) 8 | -0.003471 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003939 | | 5 4 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.003471 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.008972 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004997 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.008972 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004997 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005802 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005802 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.004018 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012577 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004305 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003781 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007311 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007311 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003781 | | 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | -0.003086 | | 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | -0.003086 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005709 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.012577 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004305 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004018 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003950 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003950 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007748 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012496 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003593 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004846 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004325 | | 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | -0.003632 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003361 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.007355 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.003162 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003978 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003821 | | 5 3 2 1 | 1 2 1 2 | 17 9 | (-) 1648 | -0.003080 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003665 | | 6 4 1 2 | 2 2 2 1 | 10 16 | (-) 1921 | 0.003073 | | 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003587 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003253 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004974 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003829 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006847 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.012295 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003080 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003456 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012823 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004180 | | 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.003997 | | 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004849 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003275 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005924 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004097 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004531 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004787 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007748 | | 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | -0.003632 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003361 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004846 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.007355 | | 8 2 2 1 | 1 2 1 2 | 17 9 | (-) 3168 | -0.003080 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012496 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004325 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003665 | | 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.003162 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003978 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003821 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003593 | | 7 1 1 2 | 4 5 1 1 | 4 19 | (-) 3555 | 0.003073 | | 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003587 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004974 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003253 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003456 | | 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.003997 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003275 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003829 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004097 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006847 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.012295 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004180 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005924 | | 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004849 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012823 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004531 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003080 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004787 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.006045 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006463 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004687 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003979 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005313 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.003402 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003896 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004885 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009046 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005496 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007163 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004216 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005300 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.003888 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003145 | | 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003712 | | 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003355 | | 4 1 5 1 | 2 5 1 2 | 24 18 | (+) 4800 | 0.003370 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.005376 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.006045 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006463 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005709 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003896 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004885 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003979 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.003402 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004687 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005496 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007163 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004216 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005300 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.003888 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003145 | | 8 3 1 3 | 3 3 2 1 | 6 36 | (+) 5232 | 0.003370 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.005376 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009046 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005313 | | 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003712 | | 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199411 Printed all double excitations greater than 0.003067 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.4784651770 Total MP2 energy: -109.2076571159 Total CC2 energy: -109.2892669957 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5529531 | 15.04662 | 121359.182 | 75.76 | | ^1Ag | 2 | 0.6143413 | 16.71708 | 134832.340 | 56.20 | | ^1Ag | 3 | 0.6413335 | 17.45157 | 140756.426 | 80.44 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5085786 | 13.83913 | 111620.092 | 93.32 | | ^3Ag | 2 | 0.6187847 | 16.83799 | 135807.532 | 95.75 | | ^3Ag | 3 | 0.6616725 | 18.00502 | 145220.324 | 69.88 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4526364 | 12.31686 | 99342.200 | 70.09 | | ^1B3u | 2 | 0.6740442 | 18.34168 | 147935.606 | 92.18 | | ^1B3u | 3 | 0.7238289 | 19.69639 | 158862.088 | 76.35 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4107270 | 11.17645 | 90144.149 | 92.64 | | ^3B3u | 2 | 0.6539650 | 17.79529 | 143528.727 | 97.38 | | ^3B3u | 3 | 0.6998158 | 19.04296 | 153591.815 | 86.51 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4526372 | 12.31688 | 99342.373 | 70.09 | | ^1B2u | 2 | 0.6740446 | 18.34169 | 147935.680 | 92.18 | | ^1B2u | 3 | 0.7238261 | 19.69631 | 158861.459 | 76.35 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4107291 | 11.17651 | 90144.620 | 92.64 | | ^3B2u | 2 | 0.6539648 | 17.79529 | 143528.672 | 97.38 | | ^3B2u | 3 | 0.6998106 | 19.04282 | 153590.673 | 86.51 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6523867 | 17.75234 | 143182.325 | 28.16 | | ^1B1g | 2 | 0.6606790 | 17.97799 | 145002.273 | 27.52 | | ^1B1g | 3 | 0.7437469 | 20.23838 | 163233.565 | 0.01 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6596292 | 17.94942 | 144771.883 | 59.71 | | ^3B1g | 2 | 0.6620567 | 18.01548 | 145304.659 | 62.45 | | ^3B1g | 3 | 0.7441764 | 20.25007 | 163327.844 | 0.02 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3191964 | 8.68578 | 70055.510 | 96.37 | | ^1B1u | 2 | 0.3520587 | 9.58001 | 77267.958 | 94.78 | | ^1B1u | 3 | 0.4163607 | 11.32975 | 91380.607 | 92.64 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1851634 | 5.03855 | 40638.666 | 99.17 | | ^3B1u | 2 | 0.2390783 | 6.50565 | 52471.622 | 99.14 | | ^3B1u | 3 | 0.3180619 | 8.65490 | 69806.513 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2717964 | 7.39596 | 59652.411 | 93.11 | | ^1B2g | 2 | 0.4056444 | 11.03815 | 89028.654 | 96.63 | | ^1B2g | 3 | 0.6158762 | 16.75884 | 135169.200 | 77.65 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2366746 | 6.44024 | 51944.078 | 98.10 | | ^3B2g | 2 | 0.3627973 | 9.87222 | 79624.798 | 99.01 | | ^3B2g | 3 | 0.6074203 | 16.52875 | 133313.341 | 94.74 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2717964 | 7.39596 | 59652.411 | 93.11 | | ^1B3g | 2 | 0.4056444 | 11.03815 | 89028.654 | 96.63 | | ^1B3g | 3 | 0.6158762 | 16.75884 | 135169.200 | 77.65 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2366746 | 6.44024 | 51944.078 | 98.10 | | ^3B3g | 2 | 0.3627973 | 9.87222 | 79624.798 | 99.01 | | ^3B3g | 3 | 0.6074203 | 16.52875 | 133313.341 | 94.74 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2854136 | 7.76650 | 62641.048 | 97.02 | | ^1Au | 2 | 0.3191966 | 8.68578 | 70055.557 | 96.37 | | ^1Au | 3 | 0.8750110 | 23.81026 | 192042.722 | 87.10 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2390761 | 6.50559 | 52471.145 | 99.14 | | ^3Au | 2 | 0.2811554 | 7.65063 | 61706.471 | 98.87 | | ^3Au | 3 | 0.8733492 | 23.76504 | 191677.983 | 96.38 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7363138703 2 ^1Ag -108.6749256476 3 ^1Ag -108.6479335261 1 ^3Ag -108.7806884298 2 ^3Ag -108.6704823421 3 ^3Ag -108.6275945090 1 ^1B3u -108.8366306256 2 ^1B3u -108.6152227725 3 ^1B3u -108.5654380562 1 ^3B3u -108.8785400299 2 ^3B3u -108.6353019892 3 ^3B3u -108.5894511895 1 ^1B2u -108.8366298355 2 ^1B2u -108.6152224343 3 ^1B2u -108.5654409235 1 ^3B2u -108.8785378817 2 ^3B2u -108.6353022428 3 ^3B2u -108.5894563926 1 ^1B1g -108.6368803149 2 ^1B1g -108.6285880224 3 ^1B1g -108.5455201444 1 ^3B1g -108.6296377547 2 ^3B1g -108.6272102478 3 ^3B1g -108.5450905769 1 ^1B1u -108.9700706045 2 ^1B1u -108.9372082695 3 ^1B1u -108.8729063112 1 ^3B1u -109.1041036064 2 ^3B1u -109.0501886936 3 ^3B1u -108.9712051168 1 ^1B2g -109.0174706101 2 ^1B2g -108.8836225961 3 ^1B2g -108.6733908005 1 ^3B2g -109.0525923588 2 ^3B2g -108.9264697181 3 ^3B2g -108.6818467157 1 ^1B3g -109.0174706101 2 ^1B3g -108.8836225961 3 ^1B3g -108.6733908005 1 ^3B3g -109.0525923588 2 ^3B3g -108.9264697181 3 ^3B3g -108.6818467157 1 ^1Au -109.0038533764 2 ^1Au -108.9700703889 3 ^1Au -108.4142559643 1 ^3Au -109.0501908678 2 ^3Au -109.0081116223 3 ^3Au -108.4159178383 Total SCF energy: -108.4784651770 Total RSTAR energy: -109.2892669957 Total CCSD energy: -109.0209546695 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1914082 | 5.20848 | 42009.251 | 0.92 | | ^1Ag | 2 | 0.3563278 | 9.69617 | 78204.906 | 0.74 | | ^1Ag | 3 | 0.3828266 | 10.41724 | 84020.722 | 2.36 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3347938 | 9.11020 | 73478.739 | 3.09 | | ^3Ag | 2 | 0.3887364 | 10.57806 | 85317.786 | 5.32 | | ^3Ag | 3 | 0.5061122 | 13.77201 | 111078.777 | 94.55 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3070619 | 8.35558 | 67392.290 | 9.71 | | ^1B3u | 2 | 0.3390427 | 9.22582 | 74411.263 | 0.02 | | ^1B3u | 3 | 0.3935773 | 10.70978 | 86380.234 | 2.89 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2557640 | 6.95969 | 56133.707 | 1.50 | | ^3B3u | 2 | 0.3246658 | 8.83461 | 71255.916 | 26.40 | | ^3B3u | 3 | 0.3523291 | 9.58736 | 77327.299 | 3.76 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3070617 | 8.35558 | 67392.262 | 9.71 | | ^1B2u | 2 | 0.3390427 | 9.22582 | 74411.262 | 0.02 | | ^1B2u | 3 | 0.3935773 | 10.70978 | 86380.226 | 2.89 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2557640 | 6.95969 | 56133.708 | 1.50 | | ^3B2u | 2 | 0.3246658 | 8.83461 | 71255.916 | 26.40 | | ^3B2u | 3 | 0.3302986 | 8.98788 | 72492.160 | 0.18 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2600130 | 7.07531 | 57066.253 | 0.02 | | ^1B1g | 2 | 0.3202365 | 8.71408 | 70283.793 | 2.21 | | ^1B1g | 3 | 0.3374162 | 9.18156 | 74054.306 | 0.03 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1928101 | 5.24663 | 42316.934 | 0.16 | | ^3B1g | 2 | 0.2549648 | 6.93794 | 55958.295 | 0.53 | | ^3B1g | 3 | 0.3507014 | 9.54307 | 76970.050 | 4.52 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1798915 | 4.89510 | 39481.614 | 94.06 | | ^1B1u | 2 | 0.2441689 | 6.64417 | 53588.884 | 94.45 | | ^1B1u | 3 | 0.5514964 | 15.00698 | 121039.458 | 88.08 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | -0.0103870 | -0.28264 | -2279.682 | 99.46 | | ^3B1u | 2 | 0.0861205 | 2.34346 | 18901.273 | 99.30 | | ^3B1u | 3 | 0.2074461 | 5.64489 | 45529.148 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1709337 | 4.65134 | 37515.619 | 94.41 | | ^1B2g | 2 | 0.2692666 | 7.32712 | 59097.188 | 95.52 | | ^1B2g | 3 | 0.5228770 | 14.22821 | 114758.230 | 54.56 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1220481 | 3.32110 | 26786.459 | 98.90 | | ^3B2g | 2 | 0.2196021 | 5.97568 | 48197.086 | 99.02 | | ^3B2g | 3 | 0.5418925 | 14.74565 | 118931.665 | 90.65 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1709337 | 4.65134 | 37515.619 | 94.41 | | ^1B3g | 2 | 0.2692666 | 7.32712 | 59097.188 | 95.52 | | ^1B3g | 3 | 0.5228770 | 14.22821 | 114758.230 | 54.56 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1220481 | 3.32110 | 26786.459 | 98.90 | | ^3B3g | 2 | 0.2196021 | 5.97568 | 48197.086 | 99.02 | | ^3B3g | 3 | 0.5418925 | 14.74565 | 118931.665 | 90.65 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1559017 | 4.24230 | 34216.477 | 95.95 | | ^1Au | 2 | 0.1798915 | 4.89510 | 39481.615 | 94.06 | | ^1Au | 3 | 0.7856978 | 21.37992 | 172440.734 | 71.16 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.0861206 | 2.34346 | 18901.278 | 99.30 | | ^3Au | 2 | 0.1294182 | 3.52165 | 28404.019 | 98.85 | | ^3Au | 3 | 0.7167385 | 19.50345 | 157305.921 | 4.06 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8295464366 2 ^1Ag -108.6646268963 3 ^1Ag -108.6381280877 1 ^3Ag -108.6861608976 2 ^3Ag -108.6322182316 3 ^3Ag -108.5148425170 1 ^1B3u -108.7138928002 2 ^1B3u -108.6819120046 3 ^1B3u -108.6273773609 1 ^3B3u -108.7651906773 2 ^3B3u -108.6962888250 3 ^3B3u -108.6686255667 1 ^1B2u -108.7138929277 2 ^1B2u -108.6819120119 3 ^1B2u -108.6273773953 1 ^3B2u -108.7651906726 2 ^3B2u -108.6962888228 3 ^3B2u -108.6906560811 1 ^1B1g -108.7609416881 2 ^1B1g -108.7007181436 3 ^1B1g -108.6835384209 1 ^3B1g -108.8281445286 2 ^3B1g -108.7659899166 3 ^3B1g -108.6702533136 1 ^1B1u -108.8410631987 2 ^1B1u -108.7767857458 3 ^1B1u -108.4694583165 1 ^3B1u -109.0313416638 2 ^3B1u -108.9348341319 3 ^3B1u -108.8135086051 1 ^1B2g -108.8500209290 2 ^1B2g -108.7516880661 3 ^1B2g -108.4980776942 1 ^3B2g -108.8989065828 2 ^3B2g -108.8013525834 3 ^3B2g -108.4790621278 1 ^1B3g -108.8500209290 2 ^1B3g -108.7516880661 3 ^1B3g -108.4980776942 1 ^3B3g -108.8989065828 2 ^3B3g -108.8013525834 3 ^3B3g -108.4790621278 1 ^1Au -108.8650529256 2 ^1Au -108.8410631952 3 ^1Au -108.2352568692 1 ^3Au -108.9348341087 2 ^3Au -108.8915364356 3 ^3Au -108.3042161487 Total SCF energy: -108.4784651770 Total RSTAR energy: -109.0209546695 Total CC3 energy: -109.0978109508 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1435074 | 3.90503 | 31496.228 | 0.71 | | ^1Ag | 2 | 0.2221808 | 6.04585 | 48763.042 | 0.02 | | ^1Ag | 3 | 0.2681630 | 7.29709 | 58854.982 | 1.61 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.1485364 | 4.04188 | 32599.981 | 0.18 | | ^3Ag | 2 | 0.2575194 | 7.00746 | 56518.974 | 2.48 | | ^3Ag | 3 | 0.3288221 | 8.94770 | 72168.102 | 4.36 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2425254 | 6.59945 | 53228.180 | 5.15 | | ^1B3u | 2 | 0.2819987 | 7.67357 | 61891.556 | 0.02 | | ^1B3u | 3 | 0.3276651 | 8.91622 | 71914.177 | 0.44 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1871474 | 5.09254 | 41074.111 | 1.52 | | ^3B3u | 2 | 0.2586202 | 7.03741 | 56760.575 | 10.10 | | ^3B3u | 3 | 0.2754419 | 7.49515 | 60452.504 | 0.14 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2425254 | 6.59945 | 53228.180 | 5.15 | | ^1B2u | 2 | 0.2819987 | 7.67357 | 61891.556 | 0.02 | | ^1B2u | 3 | 0.3276651 | 8.91622 | 71914.177 | 0.44 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1871474 | 5.09254 | 41074.111 | 1.52 | | ^3B2u | 2 | 0.2586205 | 7.03742 | 56760.649 | 10.10 | | ^3B2u | 3 | 0.2754432 | 7.49519 | 60452.791 | 0.14 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2221806 | 6.04584 | 48762.997 | 0.02 | | ^1B1g | 2 | 0.2681574 | 7.29693 | 58853.745 | 0.88 | | ^1B1g | 3 | 0.2845818 | 7.74387 | 62458.493 | 0.36 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1485343 | 4.04182 | 32599.511 | 0.18 | | ^3B1g | 2 | 0.2007008 | 5.46135 | 44048.733 | 0.51 | | ^3B1g | 3 | 0.3048329 | 8.29493 | 66903.094 | 1.81 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1215844 | 3.30848 | 26684.692 | 96.61 | | ^1B1u | 2 | 0.1268471 | 3.45168 | 27839.718 | 96.39 | | ^1B1u | 3 | 0.3419951 | 9.30616 | 75059.238 | 92.84 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0105168 | 0.28618 | 2308.164 | 99.38 | | ^3B1u | 2 | 0.0706359 | 1.92210 | 15502.794 | 99.41 | | ^3B1u | 3 | 0.1937909 | 5.27332 | 42532.182 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1409600 | 3.83572 | 30937.150 | 95.77 | | ^1B2g | 2 | 0.2304691 | 6.27138 | 50582.125 | 96.32 | | ^1B2g | 3 | 0.4612461 | 12.55115 | 101231.826 | 35.78 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1052912 | 2.86512 | 23108.754 | 99.03 | | ^3B2g | 2 | 0.1960225 | 5.33404 | 43021.969 | 99.10 | | ^3B2g | 3 | 0.4857966 | 13.21920 | 106620.029 | 21.05 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1409600 | 3.83572 | 30937.150 | 95.77 | | ^1B3g | 2 | 0.2304691 | 6.27138 | 50582.125 | 96.32 | | ^1B3g | 3 | 0.4612461 | 12.55115 | 101231.826 | 35.78 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1052912 | 2.86512 | 23108.754 | 99.03 | | ^3B3g | 2 | 0.1960225 | 5.33404 | 43021.969 | 99.10 | | ^3B3g | 3 | 0.4857966 | 13.21920 | 106620.029 | 21.05 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1061500 | 2.88849 | 23297.236 | 97.74 | | ^1Au | 2 | 0.1268451 | 3.45163 | 27839.281 | 96.39 | | ^1Au | 3 | 0.7069179 | 19.23621 | 155150.538 | 3.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.0706283 | 1.92189 | 15501.113 | 99.41 | | ^3Au | 2 | 0.1018812 | 2.77233 | 22360.344 | 98.98 | | ^3Au | 3 | 0.6001739 | 16.33156 | 131722.947 | 1.84 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9543035738 2 ^1Ag -108.8756301829 3 ^1Ag -108.8296479175 1 ^3Ag -108.9492745076 2 ^3Ag -108.8402915559 3 ^3Ag -108.7689888811 1 ^1B3u -108.8552855142 2 ^1B3u -108.8158122681 3 ^1B3u -108.7701458488 1 ^3B3u -108.9106635278 2 ^3B3u -108.8391907413 3 ^3B3u -108.8223690720 1 ^1B2u -108.8552855142 2 ^1B2u -108.8158122681 3 ^1B2u -108.7701458488 1 ^3B2u -108.9106635283 2 ^3B2u -108.8391904031 3 ^3B2u -108.8223677656 1 ^1B1g -108.8756303861 2 ^1B1g -108.8296535533 3 ^1B1g -108.8132291143 1 ^3B1g -108.9492766501 2 ^3B1g -108.8971101538 3 ^3B1g -108.7929780205 1 ^1B1u -108.9762265469 2 ^1B1u -108.9709638605 3 ^1B1u -108.7558158945 1 ^3B1u -109.0872941812 2 ^3B1u -109.0271750230 3 ^3B1u -108.9040200700 1 ^1B2g -108.9568509238 2 ^1B2g -108.8673418287 3 ^1B2g -108.6365648106 1 ^3B2g -108.9925197183 2 ^3B2g -108.9017884352 3 ^3B2g -108.6120143504 1 ^1B3g -108.9568509238 2 ^1B3g -108.8673418287 3 ^1B3g -108.6365648106 1 ^3B3g -108.9925197183 2 ^3B3g -108.9017884352 3 ^3B3g -108.6120143504 1 ^1Au -108.9916609329 2 ^1Au -108.9709658528 3 ^1Au -108.3908930792 1 ^3Au -109.0271826830 2 ^3Au -108.9959297251 3 ^3Au -108.4976370372 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 10855.537 2620.371 Date and time (Linux) : Wed Oct 9 10:19:49 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 0 minutes 56 seconds Total wall time used in DALTON: 43 minutes 41 seconds Date and time (Linux) : Wed Oct 9 10:19:49 2019 Host name : nazare087.cluster