************************************************************************ *************** 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 09:33:48 2019 Host name : nazare024.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 2.900 ******************************************************************* *********** 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 1.45000000 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 1.4500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4500000000 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: 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 16.488899 0.000000 1.000000 0.000000 IC 16.488899 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 30649.65 MHz ( 1.022362 cm-1) @ Nuclear repulsion energy : 16.896551724138 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 0.28 seconds Total CPU time used in HERMIT: 0.30 seconds Total wall time used in HERMIT: 0.09 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 -15.671134 -1.199885 -0.536145 Huckel EHT eigenvalues for symmetry : 2 -0.584867 Huckel EHT eigenvalues for symmetry : 3 -0.584867 Huckel EHT eigenvalues for symmetry : 5 -15.672350 -0.862439 -0.335647 Huckel EHT eigenvalues for symmetry : 6 -0.432533 Huckel EHT eigenvalues for symmetry : 7 -0.432533 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:33:48 2019 Host name : nazare024.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 -108.539371274 1.68D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011745 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.669989287 2.78D-01 -1.31D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011625 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.674355772 6.72D-02 -4.37D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012285 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.674804151 1.37D-02 -4.48D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011699 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.674825049 2.93D-03 -2.09D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011777 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.674825970 4.65D-04 -9.21D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011740 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.674825991 5.16D-05 -2.16D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011742 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.674825992 7.93D-06 -3.25D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011742 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.674825992 6.07D-07 -7.33D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.674825991772 6.07D-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 -15.79114191 -1.21992594 -0.57254184 0.38649870 0.59450782 1.09725550 1.61968228 1.83601919 2.76804468 3.83687445 3.91288882 4.72376754 5.42881263 6.03831388 8.18827734 11.67035566 2 B3u -0.48037471 0.56867093 1.11878848 2.55838626 3.83377912 4.12340285 4.90864344 5.44565308 3 B2u -0.48037471 0.56867093 1.11878848 2.55838626 3.83377912 4.12340285 4.90864344 5.44565308 4 B1g 1.09725550 3.91288882 4.72376754 5 B1u -15.79043846 -0.89874031 0.24896851 0.51035832 0.79401412 1.36915074 1.86953431 1.93825540 3.84630639 4.48695798 4.87435120 4.91594889 5.90665912 8.72278891 8.84158736 11.75845257 6 B2g -0.00419736 0.65723088 1.77018567 2.80811956 4.22192718 4.83168219 5.45569801 5.81576311 7 B3g -0.00419736 0.65723088 1.77018567 2.80811956 4.22192718 4.83168219 5.45569801 5.81576311 8 Au 1.36915074 4.48695798 4.87435120 E(LUMO) : -0.00419736 au (symmetry 7) - E(HOMO) : -0.48037471 au (symmetry 2) ------------------------------------------ gap : 0.47617735 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.125 0.025 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.674825991772 @ Nuclear repulsion: 16.896551724138 @ Electronic energy: -125.571377715910 @ Final gradient norm: 0.000000607262 Date and time (Linux) : Wed Oct 9 09:33:48 2019 Host name : nazare024.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 -0.0056 0.0020 -0.0202 -0.0330 0.0000 0.1420 2 N :s -0.0098 0.6489 0.2048 0.2408 -0.1017 0.0000 0.6909 3 N :s 0.0025 0.0051 -0.0027 0.5734 -0.0681 0.0000 -0.5460 4 N :s 0.0005 -0.0757 0.1204 -2.3016 0.0817 -0.0000 1.1202 5 N :pz -0.0033 -0.1476 0.6617 0.0950 -0.0092 -0.0000 -0.0615 6 N :pz 0.0024 -0.0010 -0.0144 0.0780 1.1077 0.0000 0.7492 7 N :pz 0.0008 0.0281 -0.0329 -0.0970 -1.0633 0.0000 -0.5567 8 N :dxx 0.0007 -0.0011 0.0020 0.0628 0.0007 0.0075 -0.0706 9 N :dyy 0.0007 -0.0011 0.0020 0.0628 0.0007 -0.0075 -0.0706 10 N :dzz 0.0009 0.0049 -0.0062 0.0627 -0.0110 -0.0000 -0.0521 11 N :dxx 0.0014 -0.0021 -0.0014 0.4154 -0.0408 -0.3341 -0.6701 12 N :dyy 0.0014 -0.0021 -0.0014 0.4154 -0.0408 0.3341 -0.6701 13 N :dzz 0.0015 0.0116 -0.0212 0.4289 -0.0900 0.0000 -0.0151 14 N :fxxz -0.0000 0.0007 0.0001 -0.0033 -0.0714 0.0073 -0.0487 15 N :fyyz -0.0000 0.0007 0.0001 -0.0033 -0.0714 -0.0073 -0.0487 16 N :fzzz -0.0001 -0.0014 0.0020 -0.0055 -0.0741 -0.0000 -0.0375 Orbital 8 9 10 11 12 13 1 N :s 0.5563 0.0095 0.1835 0.0000 -0.0000 0.0237 2 N :s 2.7250 -0.0566 0.4466 0.0000 -0.0000 0.2039 3 N :s -0.7944 0.0269 -0.1991 -0.0000 0.0000 0.1183 4 N :s 0.5942 -0.0127 -0.2460 -0.0000 -0.0000 -0.2731 5 N :pz 0.2083 3.1859 0.1651 -0.0000 -0.0000 0.6527 6 N :pz -0.6696 -4.6732 0.7415 0.0000 0.0000 -3.3053 7 N :pz 0.1524 -0.2862 -0.1483 -0.0000 -0.0000 0.3837 8 N :dxx -0.1156 -0.0020 -0.1304 -0.0176 -0.4105 -0.2093 9 N :dyy -0.1156 -0.0020 -0.1304 0.0176 0.4105 -0.2093 10 N :dzz -0.1216 -0.0134 0.1815 -0.0000 0.0000 0.3773 11 N :dxx -0.6080 0.0687 0.0707 -0.0244 0.1924 0.2001 12 N :dyy -0.6080 0.0687 0.0707 0.0244 -0.1924 0.2001 13 N :dzz -0.8175 -0.0021 -0.1404 0.0000 0.0000 -0.2293 14 N :fxxz 0.0542 0.2751 0.0536 -0.3399 0.0252 0.3944 15 N :fyyz 0.0542 0.2751 0.0536 0.3399 -0.0252 0.3944 16 N :fzzz 0.0276 0.3418 -0.2727 -0.0000 -0.0000 0.4623 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6153 -0.1489 0.1940 -3.1009 0.3357 0.0000 0.1338 2 N :px -0.0217 -1.1112 0.0544 4.7491 -0.7819 0.0000 -0.4532 3 N :px 0.0434 0.8759 -0.0666 0.4151 0.0172 0.0000 -0.0078 4 N :dxz -0.0074 0.0002 0.0061 -0.0013 -0.1580 -0.0000 0.8217 5 N :dxz -0.0331 0.0660 0.5995 0.0944 0.1419 0.0000 -0.3815 6 N :fxxx 0.0011 0.0775 -0.0043 -0.3338 -0.0314 -0.1436 0.0289 7 N :fxyy 0.0011 0.0775 -0.0043 -0.3338 -0.0314 0.4308 0.0289 8 N :fxzz 0.0048 0.0762 0.0004 -0.3166 0.4771 0.0000 0.1224 Orbital 8 1 N :px -0.8490 2 N :px 4.8310 3 N :px -0.2406 4 N :dxz 0.0448 5 N :dxz 0.0210 6 N :fxxx -0.6942 7 N :fxyy -0.6942 8 N :fxzz -0.6707 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6153 -0.1489 0.1940 -3.1009 0.3357 0.0000 0.1338 2 N :py -0.0217 -1.1112 0.0544 4.7491 -0.7819 -0.0000 -0.4532 3 N :py 0.0434 0.8759 -0.0666 0.4151 0.0172 0.0000 -0.0078 4 N :dyz -0.0074 0.0002 0.0061 -0.0013 -0.1580 -0.0000 0.8217 5 N :dyz -0.0331 0.0660 0.5995 0.0944 0.1419 0.0000 -0.3815 6 N :fxxy 0.0011 0.0775 -0.0043 -0.3338 -0.0314 0.4308 0.0289 7 N :fyyy 0.0011 0.0775 -0.0043 -0.3338 -0.0314 -0.1436 0.0289 8 N :fyzz 0.0048 0.0762 0.0004 -0.3166 0.4771 0.0000 0.1224 Orbital 8 1 N :py -0.8490 2 N :py 4.8310 3 N :py -0.2406 4 N :dyz 0.0448 5 N :dyz 0.0210 6 N :fxxy -0.6942 7 N :fyyy -0.6942 8 N :fyzz -0.6707 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0149 0.0353 0.8210 2 N :dxy 0.6683 0.0488 -0.3847 3 N :fxyz -0.0145 0.6799 -0.0503 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7043 0.0008 0.0174 0.0234 -0.1736 0.0000 -0.4251 2 N :s -0.0117 0.7158 -0.3169 0.0057 -0.8360 0.0000 -1.9962 3 N :s 0.0033 0.0143 -0.0733 -0.4611 -0.7289 -0.0000 0.7228 4 N :s -0.0017 -0.0150 -0.6678 1.8112 7.3803 0.0000 0.5352 5 N :pz -0.0046 0.2019 0.6329 -0.5336 0.2463 -0.0000 -0.7782 6 N :pz 0.0064 -0.0166 -0.1169 -0.2315 0.4421 0.0000 0.2455 7 N :pz 0.0027 -0.0209 0.9055 0.7237 -3.2432 0.0000 -0.8738 8 N :dxx 0.0009 0.0021 -0.0148 -0.0523 -0.0560 -0.0052 0.1076 9 N :dyy 0.0009 0.0021 -0.0148 -0.0523 -0.0560 0.0052 0.1076 10 N :dzz 0.0010 -0.0007 0.0025 -0.0439 -0.0864 -0.0000 0.0694 11 N :dxx 0.0018 0.0048 -0.0405 -0.3053 -0.6240 0.3834 0.4269 12 N :dyy 0.0018 0.0048 -0.0405 -0.3053 -0.6240 -0.3834 0.4269 13 N :dzz 0.0006 0.0018 -0.0741 -0.4930 -0.4522 -0.0000 1.2688 14 N :fxxz -0.0004 0.0008 0.0083 0.0121 -0.0177 0.0059 -0.0222 15 N :fyyz -0.0004 0.0008 0.0083 0.0121 -0.0177 -0.0059 -0.0222 16 N :fzzz -0.0001 0.0007 0.0114 0.0268 -0.0351 -0.0000 -0.0631 Orbital 8 9 10 11 12 1 N :s 0.2160 0.0405 -0.0000 0.0000 0.0285 2 N :s 1.2770 0.2780 -0.0000 0.0000 0.1868 3 N :s -0.9455 -0.2002 -0.0000 -0.0000 -0.2096 4 N :s 5.8355 0.1746 0.0000 0.0000 2.4980 5 N :pz -0.3675 -2.5505 -0.0000 -0.0000 0.3273 6 N :pz 0.1815 4.1314 0.0000 -0.0000 0.2434 7 N :pz -2.2909 0.7703 -0.0000 -0.0000 -1.5045 8 N :dxx -0.1048 -0.0043 -0.1460 0.3928 0.1985 9 N :dyy -0.1048 -0.0043 0.1460 -0.3928 0.1985 10 N :dzz -0.1251 -0.0550 -0.0000 -0.0000 -0.5041 11 N :dxx -1.0905 -0.1293 0.0429 -0.2385 -0.3950 12 N :dyy -1.0905 -0.1293 -0.0429 0.2385 -0.3950 13 N :dzz -0.1516 -0.6812 -0.0000 0.0000 0.4962 14 N :fxxz -0.0140 -0.0425 0.3418 0.1447 -0.1004 15 N :fyyz -0.0140 -0.0425 -0.3418 -0.1447 -0.1004 16 N :fzzz -0.0262 -0.2951 -0.0000 0.0000 -0.2022 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.7040 -0.1856 0.3147 -3.1924 -0.0000 -0.1902 -0.1177 2 N :px -0.0912 -1.0984 -0.4257 4.9500 -0.0000 0.1327 2.0857 3 N :px 0.2086 1.3708 0.4917 0.2250 -0.0000 -0.1102 -0.4988 4 N :dxz 0.0043 0.0113 0.0150 0.0049 -0.0000 -0.7556 -0.3786 5 N :dxz 0.0116 -0.0274 -1.0507 -0.1631 0.0000 0.4435 0.6096 6 N :fxxx 0.0069 0.0729 0.0315 -0.3166 -0.1451 -0.0391 -0.2420 7 N :fxyy 0.0069 0.0729 0.0315 -0.3166 0.4352 -0.0391 -0.2420 8 N :fxzz 0.0049 0.0770 0.0183 -0.3703 0.0000 0.2055 -0.7488 Orbital 8 1 N :px -1.4921 2 N :px 5.5932 3 N :px -0.1134 4 N :dxz 0.2103 5 N :dxz -0.5259 6 N :fxxx -0.7676 7 N :fxyy -0.7676 8 N :fxzz -0.3617 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.7040 -0.1856 0.3147 -3.1924 -0.0000 -0.1902 -0.1177 2 N :py -0.0912 -1.0984 -0.4257 4.9500 -0.0000 0.1327 2.0857 3 N :py 0.2086 1.3708 0.4917 0.2250 -0.0000 -0.1102 -0.4988 4 N :dyz 0.0043 0.0113 0.0150 0.0049 -0.0000 -0.7556 -0.3786 5 N :dyz 0.0116 -0.0274 -1.0507 -0.1631 0.0000 0.4435 0.6096 6 N :fxxy 0.0069 0.0729 0.0315 -0.3166 0.4352 -0.0391 -0.2420 7 N :fyyy 0.0069 0.0729 0.0315 -0.3166 -0.1451 -0.0391 -0.2420 8 N :fyzz 0.0049 0.0770 0.0183 -0.3703 0.0000 0.2055 -0.7488 Orbital 8 1 N :py -1.4921 2 N :py 5.5932 3 N :py -0.1134 4 N :dyz 0.2103 5 N :dyz -0.5259 6 N :fxxy -0.7676 7 N :fyyy -0.7676 8 N :fyzz -0.3617 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0104 -0.2921 0.7856 2 N :dxy 0.7668 0.0858 -0.4770 3 N :fxyz 0.0118 0.6836 0.2894 Total CPU time used in SIRIUS : 0.16 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 09:33:48 2019 Host name : nazare024.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 -15.7911 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.7904 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 : -109.2309946148331079 Iter. 1: Coupled cluster CC2 energy : -109.2287297025617363 Iter. 2: Coupled cluster CC2 energy : -109.2590106860652241 Iter. 3: Coupled cluster CC2 energy : -109.2682834316750871 Iter. 4: Coupled cluster CC2 energy : -109.2684799466904053 Iter. 5: Coupled cluster CC2 energy : -109.2685453721388456 Iter. 6: Coupled cluster CC2 energy : -109.2685523093936979 Iter. 7: Coupled cluster CC2 energy : -109.2685582384601872 Iter. 8: Coupled cluster CC2 energy : -109.2685593960745365 Iter. 9: Coupled cluster CC2 energy : -109.2685587409598895 Iter. 10: Coupled cluster CC2 energy : -109.2685588799097189 Iter. 11: Coupled cluster CC2 energy : -109.2685587960989295 Iter. 12: Coupled cluster CC2 energy : -109.2685587951914385 CC2 energy converged to within 0.10D-07 is -109.268558795191 Final 2-norm of the CC vector function: 9.60970286D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6748259918 Total MP2 energy: -109.2309946148 Total CC2 energy: -109.2685587952 +--------------------------------------------+ ! 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 0.6290831943 17.1182244994 2 0.6525498219 17.7567839202 3 0.7361573942 20.0318616928 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.639475600918999 @@ 1 2 -108.616008973277886 @@ 1 3 -108.532401400982977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9988 % Double Excitation Contribution : 8.0012 % ||T1||/||T2|| : 3.3909 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 | | 0.938961 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 2 1 2 | 29 16 | 3665 | 0.072244 | | 7 5 3 1 | 1 2 1 2 | 37 16 | 3925 | 0.072244 | | 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.069310 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.115760 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.115761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.191832 Printed all double excitations greater than 0.056573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0588 % Double Excitation Contribution : 13.9412 % ||T1||/||T2|| : 2.4846 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 | | 0.907075 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 3363 | 0.093012 | | 6 5 2 1 | 1 1 1 1 | 29 1 | 3650 | 0.104363 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.177016 | | 7 5 3 1 | 1 1 1 1 | 37 1 | 3910 | 0.104360 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.177016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.185536 Printed all double excitations greater than 0.074676 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.0230 % Double Excitation Contribution : 27.9770 % ||T1||/||T2|| : 1.6045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.275337 | | 2 2 | 1 1 | 27 | | -0.533226 | | 3 3 | 1 1 | 34 | | -0.533185 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.210751 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.357526 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.210722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9279 Printed all single excitations greater than 0.169733 Printed all double excitations greater than 0.105787 -------------------------- 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 0.5912788212 16.0895151801 2 0.6176143779 16.8061421303 3 0.7268811038 19.7794409917 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.677279973947392 @@ 1 2 -108.650944417305197 @@ 1 3 -108.541677691346749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3951 % Double Excitation Contribution (+/-): 1.2248 % / 2.3800 % ||T1||/||T2|| : 5.1711 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 | | 0.685771 | | 5 5 | 1 1 | 41 | | 0.673158 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.049754 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.066616 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.049754 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.066616 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.040991 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.040991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.196362 Printed all double excitations greater than 0.037973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8676 % Double Excitation Contribution (+/-): 1.1781 % / 1.9543 % ||T1||/||T2|| : 5.5610 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 | | -0.695020 | | 5 5 | 1 1 | 41 | | 0.637385 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.036272 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.039005 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.041736 | | 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.036272 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.039005 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.041736 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.039802 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.039802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.196843 Printed all double excitations greater than 0.035397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9548 % Double Excitation Contribution (+/-): 3.9317 % / 1.1135 % ||T1||/||T2|| : 4.3383 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 | | -0.659017 | | 3 3 | 1 1 | 34 | | -0.659017 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.177585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.194890 Printed all double excitations greater than 0.044923 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no.*** 1 7.50503962D-01 1.26877019D-03 *** CCRED WARNING **** COMPLEX VALUE. 2 7.50503962D-01-1.26877019D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.75050396 2 0.75050396 3 1.04454796 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.00126877 2 -0.00126877 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4590217658 12.4906176303 2 0.6593514682 17.9418661300 3 0.7435769170 20.2337571773 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.809537029376870 @@ 2 2 -108.609207327013991 @@ 2 3 -108.524981878223471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2405 % Double Excitation Contribution : 18.7595 % ||T1||/||T2|| : 2.0810 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 | | 0.881884 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.244185 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.200546 | | 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.145830 | | 8 5 3 1 | 1 12 1 1 | 31 12 | 3397 | 0.102551 | | 2 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.108736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.180267 Printed all double excitations greater than 0.086624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3587 % Double Excitation Contribution : 4.6413 % ||T1||/||T2|| : 4.5328 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 | | 0.974526 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.064228 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.045790 | | 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | 0.079055 | | 5 5 2 1 | 8 11 1 2 | 24 25 | 3910 | 0.047024 | | 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | 0.085211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195304 Printed all double excitations greater than 0.043087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1228 % Double Excitation Contribution : 9.8772 % ||T1||/||T2|| : 3.0207 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 | | -0.913467 | | 6 5 | 1 1 | 31 | | 0.224378 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.113266 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.099170 | | 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.107613 | | 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.092870 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.093273 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.090225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.189866 Printed all double excitations greater than 0.062856 ******************************************************************************* -------------------------- 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. 31 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 0.3911215659 10.6429592031 2 0.6361261497 17.3098730668 3 0.7302247423 19.8704260230 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.877437229268509 @@ 2 2 -108.632432645442634 @@ 2 3 -108.538334052869232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9544 % Double Excitation Contribution (+/-): 1.0216 % / 3.0240 % ||T1||/||T2|| : 4.8701 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 | | 0.967948 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.071050 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.069723 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.089843 | | 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | -0.048037 | | 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.055109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195913 Printed all double excitations greater than 0.040228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6008 % Double Excitation Contribution (+/-): 0.4416 % / 0.9576 % ||T1||/||T2|| : 8.3945 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 | | 0.979691 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 6 12 1 2 | 6 26 | (+) 3932 | 0.033934 | | 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | -0.036908 | | 2 5 5 1 | 5 11 1 2 | 38 25 | (-) 3924 | -0.033940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4816 % Double Excitation Contribution (+/-): 1.2725 % / 3.2460 % ||T1||/||T2|| : 4.5969 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 | | -0.946014 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.094736 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.068209 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.070718 | | 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.053638 | | 5 5 2 1 | 14 14 1 1 | 30 14 | (-) 3476 | -0.045110 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | 0.045267 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.047229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.195429 Printed all double excitations greater than 0.042513 ******************************************************************************* -------------------------- 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. 31 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 0.4590218079 12.4906187766 2 0.6593512137 17.9418592051 3 0.7435756107 20.2337216307 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.809536987251306 @@ 3 2 -108.609207581497671 @@ 3 3 -108.524983184534904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2407 % Double Excitation Contribution : 18.7593 % ||T1||/||T2|| : 2.0810 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 | | 0.881884 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.200545 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.244177 | | 5 5 3 1 | 10 1 1 1 | 29 1 | 2955 | 0.108737 | | 5 5 3 1 | 12 12 1 1 | 31 12 | 3397 | 0.102564 | | 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.145829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.180267 Printed all double excitations greater than 0.086624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3587 % Double Excitation Contribution : 4.6413 % ||T1||/||T2|| : 4.5327 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 | | 0.974526 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.064223 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.045785 | | 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | 0.079060 | | 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | 0.085216 | | 3 6 5 2 | 2 1 1 1 | 35 29 | 4081 | 0.047021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195304 Printed all double excitations greater than 0.043087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1230 % Double Excitation Contribution : 9.8770 % ||T1||/||T2|| : 3.0207 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 | | -0.913464 | | 7 5 | 1 1 | 31 | | 0.224394 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.099175 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.113254 | | 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.092867 | | 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.107610 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.090227 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.093274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.189866 Printed all double excitations greater than 0.062855 ******************************************************************************* -------------------------- 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. 31 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 0.3911226665 10.6429891511 2 0.6361257737 17.3098628344 3 0.7302240148 19.8704062250 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.877436128701035 @@ 3 2 -108.632433021475947 @@ 3 3 -108.538334780430986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9545 % Double Excitation Contribution (+/-): 1.0216 % / 3.0239 % ||T1||/||T2|| : 4.8702 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 | | 0.967947 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.089842 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.071051 | | 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.055110 | | 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.048024 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.069721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195913 Printed all double excitations greater than 0.040227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6007 % Double Excitation Contribution (+/-): 0.4416 % / 0.9576 % ||T1||/||T2|| : 8.3944 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 | | 0.979691 | +-----------------------------------------------------------------------------+ | 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | -0.036912 | | 8 6 2 2 | 1 2 1 1 | 17 30 | (-) 4103 | -0.033944 | | 8 5 1 2 | 3 8 1 1 | 3 24 | (+) 5784 | -0.033938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4814 % Double Excitation Contribution (+/-): 1.2726 % / 3.2460 % ||T1||/||T2|| : 4.5968 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 | | 0.946014 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.070725 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.094727 | | 5 5 3 1 | 3 14 1 1 | 22 14 | (-) 3468 | 0.045110 | | 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | 0.053638 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.047228 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.045267 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.068219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.195429 Printed all double excitations greater than 0.042514 ******************************************************************************* -------------------------- 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 0.7397597124 20.1298857585 2 0.7477767285 20.3480398618 3 0.9517849000 25.8993845982 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.528799082742154 @@ 4 2 -108.520782066717373 @@ 4 3 -108.316773895226717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.1408 % Double Excitation Contribution : 25.8592 % ||T1||/||T2|| : 1.6932 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 | | -0.602927 | | 3 2 | 1 1 | 7 | | -0.602939 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.241517 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.207375 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.241513 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.207371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.172210 Printed all double excitations greater than 0.101704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8296 % Double Excitation Contribution : 24.1704 % ||T1||/||T2|| : 1.7712 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 | | 0.610000 | | 3 2 | 1 1 | 7 | | -0.610012 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.217258 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.217258 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.217254 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.217254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.174160 Printed all double excitations greater than 0.098327 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0166 % Double Excitation Contribution : 99.9834 % ||T1||/||T2|| : 0.0129 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 | | -0.009113 | | 3 2 | 5 1 | 11 | | 0.009113 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.499965 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.499965 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.499943 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.499958 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002578 Printed all double excitations greater than 0.199983 ******************************************************************************* -------------------------- 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 0.7393460608 20.1186297232 2 0.7470047199 20.3270324398 3 0.9522099218 25.9109500298 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.529212734439739 @@ 4 2 -108.521554075293508 @@ 4 3 -108.316348873423621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5184 % Double Excitation Contribution (+/-): 0.5232 % / 5.9584 % ||T1||/||T2|| : 3.7985 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 | | 0.677796 | | 3 2 | 1 1 | 7 | | 0.677819 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.115228 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.096165 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.115224 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.096162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.193410 Printed all double excitations greater than 0.050918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9881 % Double Excitation Contribution (+/-): 0.5383 % / 7.4736 % ||T1||/||T2|| : 3.3884 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 | | -0.671750 | | 3 2 | 1 1 | 7 | | 0.671942 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.138952 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.099524 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.138919 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.099495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.191821 Printed all double excitations greater than 0.056611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0666 % Double Excitation Contribution (+/-): 0.0002 % / 99.9332 % ||T1||/||T2|| : 0.0258 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 | | 0.011379 | | 2 3 | 2 1 | 15 | | 0.011085 | | 2 3 | 5 1 | 18 | | 0.008105 | | 3 2 | 1 1 | 7 | | 0.011382 | | 3 2 | 2 1 | 8 | | 0.011087 | | 3 2 | 5 1 | 11 | | 0.008105 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.443902 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.550162 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.443854 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.550084 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.005162 Printed all double excitations greater than 0.199933 ******************************************************************************* -------------------------- 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. 29 Start vector guessed from diagonal ... selected element no. 37 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 0.2709256099 7.3722608643 2 0.3671832059 9.9915632924 3 0.5457726757 14.8512299691 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.997633185254159 @@ 5 2 -108.901375589246371 @@ 5 3 -108.722786119514353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0353 % Double Excitation Contribution : 2.9647 % ||T1||/||T2|| : 5.7210 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 | | 0.692430 | | 7 3 | 1 1 | 37 | | -0.692430 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.037995 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.037995 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.044452 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.044452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197013 Printed all double excitations greater than 0.034437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1866 % Double Excitation Contribution : 3.8134 % ||T1||/||T2|| : 5.0223 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 | | 0.587154 | | 6 2 | 1 1 | 29 | | -0.534162 | | 7 3 | 1 1 | 37 | | -0.534162 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.047107 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.060846 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.060846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.196150 Printed all double excitations greater than 0.039056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5556 % Double Excitation Contribution : 6.4444 % ||T1||/||T2|| : 3.8102 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 | | 0.199489 | | 5 1 | 1 2 | 15 | | 0.824525 | | 6 2 | 1 1 | 29 | | 0.286794 | | 7 3 | 1 1 | 37 | | 0.286794 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.082135 | | 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.065488 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.105403 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.105403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.193448 Printed all double excitations greater than 0.050772 ******************************************************************************* -------------------------- 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. 29 Start vector guessed from diagonal ... selected element no. 37 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 0.1539031961 4.1879189997 2 0.2001819714 5.4472285362 3 0.3956906644 10.7672906980 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.114655599110179 @@ 5 2 -109.068376823773292 @@ 5 3 -108.872868130766008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3402 % Double Excitation Contribution (+/-): 0.2298 % / 0.4300 % ||T1||/||T2|| : 12.2700 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 | | 0.693692 | | 7 3 | 1 1 | 37 | | 0.693692 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.016541 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.016541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.016246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3025 % Double Excitation Contribution (+/-): 0.1734 % / 0.5241 % ||T1||/||T2|| : 11.9320 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 | | -0.697443 | | 7 3 | 1 1 | 37 | | 0.697443 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.017024 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.017024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199301 Printed all double excitations greater than 0.016703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5116 % Double Excitation Contribution (+/-): 0.4917 % / 0.9967 % ||T1||/||T2|| : 8.1355 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 | | 0.952419 | | 5 1 | 2 2 | 16 | | -0.241559 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.044897 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.044897 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.036657 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.036657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.024400 ******************************************************************************* -------------------------- 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 0.2362157164 6.4277566167 2 0.4740419677 12.8993381147 3 0.7203724082 19.6023303729 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.032343078742826 @@ 6 2 -108.794516827494064 @@ 6 3 -108.548186387025240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9004 % Double Excitation Contribution : 6.0996 % ||T1||/||T2|| : 3.9236 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 | | 0.959574 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.049650 | | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.078787 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.127555 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.106135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.193804 Printed all double excitations greater than 0.049395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2836 % Double Excitation Contribution : 2.7164 % ||T1||/||T2|| : 5.9844 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 | | 0.956669 | | 5 2 | 2 1 | 18 | | -0.200917 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.033435 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.038025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197265 Printed all double excitations greater than 0.032963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2053 % Double Excitation Contribution : 17.7947 % ||T1||/||T2|| : 2.1493 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 | | -0.185970 | | 5 2 | 2 1 | 18 | | -0.189641 | | 6 1 | 1 1 | 1 | | -0.840445 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.278414 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.191622 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.090429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.181334 Printed all double excitations greater than 0.084367 ******************************************************************************* -------------------------- 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 0.2005326242 5.4567702847 2 0.4274712649 11.6320848282 3 0.7028718800 19.1261167776 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.068026170957154 @@ 6 2 -108.841087530279879 @@ 6 3 -108.565686915172151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3242 % Double Excitation Contribution (+/-): 0.5242 % / 1.1516 % ||T1||/||T2|| : 7.6599 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 | | 0.979846 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.029568 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.040837 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.052020 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.026007 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.040833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198317 Printed all double excitations greater than 0.025890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2573 % Double Excitation Contribution (+/-): 0.1754 % / 0.5672 % ||T1||/||T2|| : 11.5607 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 | | 0.954915 | | 5 2 | 2 1 | 18 | | -0.224778 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.003853 | | 5 2 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.008201 | | 5 2 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008450 | | 5 2 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.005016 | | 5 2 1 1 | 6 1 2 1 | 20 1 | (-) 20 | 0.004278 | | 5 2 1 1 | 7 1 2 1 | 21 1 | (-) 21 | 0.003712 | | 5 2 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008450 | | 5 2 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003755 | | 5 2 1 1 | 2 4 2 2 | 16 11 | (-) 586 | 0.005968 | | 5 2 1 1 | 4 4 2 2 | 18 11 | (-) 588 | 0.006129 | | 5 2 1 1 | 5 4 2 2 | 19 11 | (-) 589 | -0.005101 | | 5 2 1 1 | 6 4 2 2 | 20 11 | (-) 590 | 0.006204 | | 5 2 1 1 | 2 6 2 2 | 16 13 | (-) 700 | 0.003845 | | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 704 | 0.003578 | | 6 2 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.005048 | | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.014430 | | 6 2 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.004077 | | 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.004795 | | 7 2 3 1 | 1 3 1 2 | 37 10 | (-) 550 | -0.007021 | | 7 2 3 1 | 2 3 1 2 | 38 10 | (-) 551 | 0.007785 | | 7 2 3 1 | 3 3 1 2 | 39 10 | (-) 552 | -0.006445 | | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.005051 | | 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.011919 | | 1 2 5 1 | 10 4 1 2 | 54 11 | (-) 624 | -0.004072 | | 5 1 1 2 | 1 6 1 1 | 1 20 | (-) 1084 | -0.009241 | | 5 1 1 2 | 2 6 1 1 | 2 20 | (-) 1085 | -0.004226 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.016850 | | 5 1 1 2 | 13 6 1 1 | 13 20 | (-) 1096 | 0.003972 | | 5 1 1 2 | 14 6 1 1 | 14 20 | (+) 1097 | -0.004857 | | 5 1 1 2 | 9 7 1 1 | 9 21 | (-) 1149 | -0.004884 | | 5 1 1 2 | 14 7 2 1 | 28 21 | (-) 1168 | -0.003995 | | 5 1 1 2 | 1 11 2 1 | 15 25 | (+) 1383 | 0.003535 | | 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | 0.004053 | | 5 1 1 2 | 2 11 2 1 | 16 25 | (+) 1384 | -0.004732 | | 5 1 1 2 | 3 11 2 1 | 17 25 | (+) 1385 | -0.003815 | | 5 1 1 2 | 4 11 2 1 | 18 25 | (+) 1386 | -0.009388 | | 5 1 1 2 | 4 11 2 1 | 18 25 | (-) 1386 | -0.011263 | | 5 1 1 2 | 5 11 2 1 | 19 25 | (+) 1387 | 0.010430 | | 5 1 1 2 | 5 11 2 1 | 19 25 | (-) 1387 | 0.011754 | | 5 1 1 2 | 6 11 2 1 | 20 25 | (+) 1388 | -0.009314 | | 5 1 1 2 | 6 11 2 1 | 20 25 | (-) 1388 | -0.009139 | | 5 1 1 2 | 7 11 2 1 | 21 25 | (+) 1389 | -0.004027 | | 5 1 1 2 | 7 11 2 1 | 21 25 | (-) 1389 | -0.005695 | | 5 1 1 2 | 1 12 1 1 | 1 26 | (+) 1426 | 0.004455 | | 5 1 1 2 | 1 12 1 1 | 1 26 | (-) 1426 | 0.004649 | | 6 1 2 2 | 7 6 1 1 | 35 20 | (-) 1118 | 0.004712 | | 6 1 2 2 | 3 7 1 1 | 31 21 | (-) 1171 | -0.007301 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.010034 | | 7 1 3 2 | 4 5 1 1 | 40 19 | (-) 1066 | 0.004901 | | 7 1 3 2 | 3 6 1 1 | 39 20 | (-) 1122 | 0.004433 | | 1 1 5 2 | 3 5 1 1 | 47 19 | (+) 1073 | 0.006454 | | 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | 0.003628 | | 1 1 5 2 | 10 5 1 1 | 54 19 | (-) 1080 | -0.004137 | | 1 1 5 2 | 12 5 1 1 | 56 19 | (-) 1082 | -0.009873 | | 1 1 5 2 | 13 5 1 1 | 57 19 | (-) 1083 | 0.010651 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.008631 | | 1 1 5 2 | 10 11 1 1 | 54 25 | (+) 1422 | 0.004837 | | 1 1 5 2 | 10 11 1 1 | 54 25 | (-) 1422 | 0.004649 | | 1 1 5 2 | 13 11 1 1 | 57 25 | (-) 1425 | -0.004157 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.011367 | | 6 1 1 1 | 7 3 2 1 | 15 3 | (-) 2261 | -0.004288 | | 6 1 1 1 | 1 10 1 2 | 1 23 | (+) 3047 | 0.007636 | | 6 1 1 1 | 2 10 1 2 | 2 23 | (+) 3048 | -0.007075 | | 6 1 1 1 | 3 10 1 2 | 3 23 | (+) 3049 | 0.005587 | | 6 1 1 1 | 4 10 1 2 | 4 23 | (+) 3050 | 0.003573 | | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.003972 | | 6 1 1 1 | 4 11 2 2 | 12 24 | (-) 3098 | -0.005048 | | 6 1 1 1 | 5 11 2 2 | 13 24 | (+) 3099 | 0.004039 | | 6 1 1 1 | 5 11 2 2 | 13 24 | (-) 3099 | -0.009451 | | 6 1 1 1 | 7 11 2 2 | 15 24 | (+) 3101 | -0.005641 | | 6 1 1 1 | 8 11 2 2 | 16 24 | (+) 3102 | 0.006731 | | 6 1 1 1 | 5 12 2 2 | 13 25 | (-) 3139 | 0.003486 | | 6 1 1 1 | 6 13 1 2 | 6 26 | (-) 3172 | -0.007500 | | 6 1 1 1 | 5 13 2 2 | 13 26 | (-) 3179 | -0.008703 | | 5 1 2 1 | 11 1 1 1 | 27 1 | (-) 2193 | -0.003672 | | 5 1 2 1 | 12 1 1 1 | 28 1 | (-) 2194 | -0.004778 | | 5 1 2 1 | 5 2 1 2 | 21 15 | (-) 2747 | -0.004366 | | 5 1 2 1 | 10 9 1 2 | 26 22 | (+) 3032 | -0.004582 | | 5 1 2 1 | 10 9 1 2 | 26 22 | (-) 3032 | -0.004623 | | 5 1 2 1 | 11 9 1 2 | 27 22 | (+) 3033 | 0.005047 | | 5 1 2 1 | 11 9 1 2 | 27 22 | (-) 3033 | 0.003778 | | 5 1 2 1 | 14 9 1 2 | 30 22 | (+) 3036 | -0.003948 | | 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.004107 | | 5 1 2 1 | 10 10 1 2 | 26 23 | (+) 3072 | 0.005103 | | 5 1 2 1 | 11 10 1 2 | 27 23 | (+) 3073 | -0.005423 | | 5 1 2 1 | 14 10 1 2 | 30 23 | (+) 3076 | 0.003853 | | 5 1 2 1 | 1 11 1 2 | 17 24 | (-) 3103 | -0.003733 | | 5 1 2 1 | 9 11 1 2 | 25 24 | (-) 3111 | 0.007153 | | 5 1 2 1 | 11 12 1 2 | 27 25 | (+) 3153 | -0.004306 | | 5 1 2 1 | 11 12 1 2 | 27 25 | (-) 3153 | 0.008067 | | 5 1 2 1 | 14 12 1 2 | 30 25 | (+) 3156 | -0.003551 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.011293 | | 8 1 3 1 | 2 11 1 2 | 32 24 | (-) 3118 | 0.009237 | | 2 1 5 1 | 6 10 1 2 | 39 23 | (-) 3085 | -0.004778 | | 2 1 5 1 | 6 11 1 2 | 39 24 | (-) 3125 | 0.004849 | | 2 1 5 1 | 7 11 1 2 | 40 24 | (-) 3126 | 0.004473 | | 2 1 5 1 | 6 12 1 2 | 39 25 | (-) 3165 | -0.006023 | | 6 2 1 2 | 8 4 1 1 | 8 30 | (-) 3334 | 0.003458 | | 6 2 1 2 | 7 4 2 1 | 15 30 | (-) 3341 | 0.004592 | | 5 2 2 2 | 11 1 1 1 | 27 27 | (-) 3233 | 0.005814 | | 5 2 2 2 | 13 3 1 1 | 29 29 | (-) 3315 | -0.004045 | | 8 2 3 2 | 1 3 1 1 | 31 29 | (-) 3317 | 0.003504 | | 5 5 2 5 | 5 2 1 1 | 21 42 | (-) 3827 | 0.005814 | | 5 5 2 5 | 7 6 1 1 | 23 46 | (-) 3989 | -0.004143 | | 2 5 5 5 | 4 7 1 1 | 37 47 | (-) 4043 | 0.003872 | | 7 4 1 1 | 7 1 1 1 | 7 1 | (-) 4333 | -0.003796 | | 7 4 1 1 | 8 1 1 1 | 8 1 | (-) 4334 | -0.004237 | | 7 3 1 2 | 4 6 1 1 | 4 12 | (-) 4770 | 0.005226 | | 7 3 1 2 | 2 7 2 1 | 10 13 | (+) 4816 | -0.006366 | | 5 3 3 2 | 8 6 1 1 | 27 12 | (+) 4793 | 0.007918 | | 3 3 5 2 | 5 5 1 1 | 38 11 | (+) 4764 | -0.005047 | | 3 3 5 2 | 5 5 1 1 | 38 11 | (-) 4764 | -0.003778 | | 8 3 1 1 | 2 3 2 2 | 5 10 | (-) 5476 | 0.003932 | | 7 3 2 1 | 6 3 1 2 | 12 10 | (+) 5483 | 0.005583 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.010808 | | 7 3 2 1 | 4 4 1 2 | 10 11 | (-) 5506 | 0.003826 | | 7 3 2 1 | 5 4 1 2 | 11 11 | (+) 5507 | -0.004841 | | 7 3 2 1 | 7 6 1 2 | 13 13 | (-) 5559 | -0.004912 | | 7 3 2 1 | 4 7 1 2 | 10 14 | (-) 5581 | -0.007601 | | 6 3 3 1 | 8 5 1 2 | 22 12 | (-) 5543 | 0.006953 | | 4 3 5 1 | 1 3 1 2 | 23 10 | (-) 5494 | -0.005210 | | 4 3 5 1 | 2 6 1 2 | 24 13 | (-) 5570 | -0.004116 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.005432 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.003992 | | 6 1 3 3 | 8 5 1 1 | 22 22 | (+) 5793 | -0.003815 | | 6 1 3 3 | 8 5 1 1 | 22 22 | (-) 5793 | 0.003465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.003447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6010 % Double Excitation Contribution (+/-): 0.5849 % / 2.8140 % ||T1||/||T2|| : 5.3311 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 | | 0.943299 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.046978 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.050068 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.099135 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.049317 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.045646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.196572 Printed all double excitations greater than 0.036873 ******************************************************************************* -------------------------- 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 0.2362157164 6.4277566167 2 0.4740419677 12.8993381147 3 0.7203724082 19.6023303729 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.032343078742826 @@ 7 2 -108.794516827494064 @@ 7 3 -108.548186387025240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9004 % Double Excitation Contribution : 6.0996 % ||T1||/||T2|| : 3.9236 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 | | 0.959574 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.049650 | | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.078787 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.106135 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.127555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.193804 Printed all double excitations greater than 0.049395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2836 % Double Excitation Contribution : 2.7164 % ||T1||/||T2|| : 5.9844 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 | | 0.956669 | | 5 3 | 2 1 | 21 | | -0.200917 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.033435 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.038025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197265 Printed all double excitations greater than 0.032963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2053 % Double Excitation Contribution : 17.7947 % ||T1||/||T2|| : 2.1493 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 | | -0.185970 | | 5 3 | 2 1 | 21 | | -0.189641 | | 7 1 | 1 1 | 1 | | -0.840445 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.191622 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.278414 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.090429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.181334 Printed all double excitations greater than 0.084367 ******************************************************************************* -------------------------- 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 0.2005326242 5.4567702847 2 0.4274712649 11.6320848282 3 0.7028718800 19.1261167776 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.068026170957154 @@ 7 2 -108.841087530279879 @@ 7 3 -108.565686915172165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3242 % Double Excitation Contribution (+/-): 0.5242 % / 1.1516 % ||T1||/||T2|| : 7.6599 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 | | 0.979846 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.029568 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.040833 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.052020 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.026007 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.040837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198317 Printed all double excitations greater than 0.025890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2573 % Double Excitation Contribution (+/-): 0.1754 % / 0.5672 % ||T1||/||T2|| : 11.5607 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 | | 0.954915 | | 5 3 | 2 1 | 21 | | -0.224778 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.003853 | | 5 3 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.008201 | | 5 3 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008450 | | 5 3 1 1 | 6 1 2 1 | 20 1 | (-) 20 | -0.008450 | | 5 3 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.005016 | | 5 3 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.004278 | | 5 3 1 1 | 10 1 2 1 | 24 1 | (-) 24 | 0.003712 | | 5 3 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003755 | | 5 3 1 1 | 5 4 2 2 | 19 11 | (-) 589 | 0.005968 | | 5 3 1 1 | 7 4 2 2 | 21 11 | (-) 591 | 0.006129 | | 5 3 1 1 | 8 4 2 2 | 22 11 | (-) 592 | -0.005101 | | 5 3 1 1 | 9 4 2 2 | 23 11 | (-) 593 | 0.006204 | | 5 3 1 1 | 5 6 2 2 | 19 13 | (-) 703 | 0.003845 | | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 707 | 0.003578 | | 6 3 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.005048 | | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.014430 | | 6 3 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.004077 | | 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.004795 | | 7 3 3 1 | 4 3 1 2 | 40 10 | (-) 553 | -0.007021 | | 7 3 3 1 | 5 3 1 2 | 41 10 | (-) 554 | 0.007785 | | 7 3 3 1 | 6 3 1 2 | 42 10 | (-) 555 | -0.006445 | | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.005051 | | 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.011919 | | 1 3 5 1 | 13 4 1 2 | 57 11 | (-) 627 | -0.004072 | | 5 1 1 3 | 2 3 1 1 | 2 20 | (-) 1085 | -0.011263 | | 5 1 1 3 | 3 3 1 1 | 3 20 | (-) 1086 | 0.011754 | | 5 1 1 3 | 4 3 1 1 | 4 20 | (-) 1087 | -0.009139 | | 5 1 1 3 | 5 3 1 1 | 5 20 | (-) 1088 | -0.005695 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.005432 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.010034 | | 5 1 1 3 | 2 8 1 1 | 2 25 | (-) 1370 | 0.004901 | | 5 1 1 3 | 9 8 1 1 | 9 25 | (+) 1377 | 0.006454 | | 5 1 1 3 | 1 8 2 1 | 15 25 | (+) 1383 | 0.003815 | | 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | 0.003628 | | 5 1 1 3 | 5 8 2 1 | 19 25 | (-) 1387 | -0.004137 | | 5 1 1 3 | 7 8 2 1 | 21 25 | (-) 1389 | -0.009873 | | 5 1 1 3 | 8 8 2 1 | 22 25 | (-) 1390 | 0.010651 | | 5 1 1 3 | 9 8 2 1 | 23 25 | (-) 1391 | -0.009241 | | 5 1 1 3 | 10 8 2 1 | 24 25 | (-) 1392 | -0.004226 | | 5 1 1 3 | 4 9 1 1 | 4 26 | (-) 1429 | 0.004433 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.008631 | | 5 1 1 3 | 14 9 2 1 | 28 26 | (-) 1453 | -0.004884 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.016850 | | 6 1 2 3 | 4 8 1 1 | 32 25 | (-) 1400 | 0.003972 | | 6 1 2 3 | 5 8 1 1 | 33 25 | (+) 1401 | -0.004857 | | 6 1 2 3 | 6 9 1 1 | 34 26 | (-) 1459 | -0.003995 | | 7 1 3 3 | 2 3 1 1 | 38 20 | (-) 1121 | 0.004649 | | 7 1 3 3 | 5 3 1 1 | 41 20 | (-) 1124 | -0.004157 | | 7 1 3 3 | 6 3 1 1 | 42 20 | (-) 1125 | 0.004649 | | 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | 0.004053 | | 1 1 5 3 | 13 8 1 1 | 57 25 | (-) 1425 | 0.004712 | | 1 1 5 3 | 6 9 1 1 | 50 26 | (-) 1475 | -0.007301 | | 6 4 1 1 | 6 1 2 1 | 14 1 | (-) 2180 | -0.003796 | | 6 4 1 1 | 7 1 2 1 | 15 1 | (-) 2181 | -0.004237 | | 6 3 1 2 | 1 4 2 1 | 9 10 | (+) 2535 | -0.005047 | | 6 3 1 2 | 1 4 2 1 | 9 10 | (-) 2535 | -0.003778 | | 5 3 2 2 | 6 4 1 1 | 22 10 | (-) 2548 | 0.005226 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.011367 | | 7 1 1 1 | 7 3 2 1 | 15 3 | (-) 3181 | -0.004288 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.011293 | | 5 1 3 1 | 2 2 1 2 | 21 15 | (-) 3667 | -0.004366 | | 5 1 3 1 | 6 10 1 2 | 25 23 | (-) 3991 | 0.005814 | | 5 1 3 1 | 9 13 1 2 | 28 26 | (+) 4114 | -0.004582 | | 5 1 3 1 | 9 13 1 2 | 28 26 | (-) 4114 | -0.004623 | | 5 1 3 1 | 10 13 1 2 | 29 26 | (+) 4115 | -0.005047 | | 5 1 3 1 | 10 13 1 2 | 29 26 | (-) 4115 | -0.003778 | | 5 1 3 1 | 13 13 1 2 | 32 26 | (+) 4118 | -0.003948 | | 3 1 5 1 | 1 1 1 1 | 34 1 | (-) 3120 | -0.003672 | | 3 1 5 1 | 2 1 1 1 | 35 1 | (-) 3121 | -0.004778 | | 7 2 1 2 | 3 1 1 1 | 3 27 | (+) 4129 | 0.007636 | | 7 2 1 2 | 4 1 1 1 | 4 27 | (+) 4130 | -0.007075 | | 7 2 1 2 | 5 1 1 1 | 5 27 | (+) 4131 | 0.005587 | | 7 2 1 2 | 6 1 1 1 | 6 27 | (+) 4132 | 0.003573 | | 7 2 1 2 | 1 2 1 1 | 1 28 | (-) 4167 | -0.004778 | | 7 2 1 2 | 6 2 2 1 | 14 28 | (-) 4180 | -0.005048 | | 7 2 1 2 | 7 2 2 1 | 15 28 | (+) 4181 | 0.004039 | | 7 2 1 2 | 7 2 2 1 | 15 28 | (-) 4181 | -0.009451 | | 7 2 1 2 | 1 3 1 1 | 1 29 | (-) 4207 | 0.004849 | | 7 2 1 2 | 2 3 1 1 | 2 29 | (-) 4208 | 0.004473 | | 7 2 1 2 | 7 3 2 1 | 15 29 | (-) 4221 | 0.003486 | | 7 2 1 2 | 1 4 1 1 | 1 30 | (+) 4247 | 0.006366 | | 7 2 1 2 | 1 4 1 1 | 1 30 | (-) 4247 | -0.007500 | | 7 2 1 2 | 8 4 1 1 | 8 30 | (-) 4254 | -0.006023 | | 7 2 1 2 | 7 4 2 1 | 15 30 | (-) 4261 | -0.008703 | | 8 2 2 2 | 1 2 1 1 | 17 28 | (+) 4183 | -0.005641 | | 8 2 2 2 | 2 2 1 1 | 18 28 | (+) 4184 | 0.006731 | | 8 2 2 2 | 3 2 1 1 | 19 28 | (-) 4185 | -0.003733 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.003972 | | 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.004107 | | 5 2 3 2 | 9 1 1 1 | 28 27 | (+) 4154 | 0.005103 | | 5 2 3 2 | 10 1 1 1 | 29 27 | (+) 4155 | -0.005423 | | 5 2 3 2 | 13 1 1 1 | 32 27 | (+) 4158 | 0.003853 | | 5 2 3 2 | 8 2 1 1 | 27 28 | (+) 4193 | -0.007918 | | 5 2 3 2 | 8 2 1 1 | 27 28 | (-) 4193 | 0.009237 | | 5 2 3 2 | 10 3 1 1 | 29 29 | (+) 4235 | -0.004306 | | 5 2 3 2 | 10 3 1 1 | 29 29 | (-) 4235 | 0.008067 | | 5 2 3 2 | 13 3 1 1 | 32 29 | (+) 4238 | -0.003551 | | 5 2 3 2 | 10 5 1 1 | 29 31 | (-) 4315 | -0.005814 | | 5 2 3 2 | 12 7 1 1 | 31 33 | (-) 4397 | -0.004045 | | 5 2 3 2 | 14 7 1 1 | 33 33 | (-) 4399 | 0.003504 | | 3 2 5 2 | 1 2 1 1 | 34 28 | (-) 4200 | 0.007153 | | 7 3 1 3 | 3 1 1 1 | 3 34 | (-) 4409 | 0.003458 | | 8 3 2 3 | 1 1 1 1 | 17 34 | (-) 4423 | 0.004592 | | 5 5 3 5 | 4 6 1 1 | 23 46 | (-) 4909 | -0.004143 | | 3 5 5 5 | 4 7 1 1 | 37 47 | (-) 4963 | 0.003872 | | 8 2 1 1 | 3 4 2 2 | 6 11 | (-) 5502 | 0.003465 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.003992 | | 8 1 1 2 | 1 9 1 1 | 1 23 | (+) 5797 | -0.010430 | | 8 1 1 2 | 2 9 1 1 | 2 23 | (+) 5798 | 0.009314 | | 8 1 1 2 | 3 9 1 1 | 3 23 | (+) 5799 | 0.004027 | | 8 1 1 2 | 1 11 1 1 | 1 25 | (-) 5847 | 0.006953 | | 7 1 2 2 | 3 8 1 1 | 9 22 | (-) 5780 | 0.003932 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.010808 | | 7 1 2 2 | 8 9 1 1 | 14 23 | (-) 5810 | 0.003826 | | 7 1 2 2 | 5 10 1 1 | 11 24 | (+) 5832 | -0.004837 | | 7 1 2 2 | 8 12 1 1 | 14 26 | (-) 5885 | -0.007601 | | 6 1 3 2 | 2 8 1 1 | 16 22 | (+) 5787 | 0.005583 | | 6 1 3 2 | 8 8 1 1 | 22 22 | (+) 5793 | -0.003535 | | 6 1 3 2 | 1 9 1 1 | 15 23 | (+) 5811 | -0.004841 | | 6 1 3 2 | 1 10 1 1 | 15 24 | (+) 5836 | -0.004455 | | 6 1 3 2 | 3 11 1 1 | 17 25 | (-) 5863 | -0.004912 | | 4 1 5 2 | 1 8 1 1 | 23 22 | (+) 5794 | 0.004732 | | 4 1 5 2 | 2 8 1 1 | 24 22 | (+) 5795 | -0.003815 | | 4 1 5 2 | 2 8 1 1 | 24 22 | (-) 5795 | 0.005210 | | 4 1 5 2 | 3 8 1 1 | 25 22 | (+) 5796 | 0.009388 | | 4 1 5 2 | 3 11 1 1 | 25 25 | (-) 5871 | 0.004116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.003447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6010 % Double Excitation Contribution (+/-): 0.5849 % / 2.8140 % ||T1||/||T2|| : 5.3311 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 | | 0.943299 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.046978 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.049317 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.099135 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.050068 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.045646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.196572 Printed all double excitations greater than 0.036873 ******************************************************************************* -------------------------- 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. 16 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2420557837 6.5866729317 2 0.2709257043 7.3722634318 3 0.8799118892 23.9436204886 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.026503011447531 @@ 8 2 -108.997633090901644 @@ 8 3 -108.388646905965487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5526 % Double Excitation Contribution : 2.4474 % ||T1||/||T2|| : 6.3134 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 | | -0.693212 | | 7 2 | 1 1 | 7 | | 0.693218 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.035215 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.032077 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.032075 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.035216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197537 Printed all double excitations greater than 0.031288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0353 % Double Excitation Contribution : 2.9647 % ||T1||/||T2|| : 5.7210 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 | | 0.692434 | | 7 2 | 1 1 | 7 | | 0.692428 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.036960 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.036958 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.044450 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.044450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197013 Printed all double excitations greater than 0.034437 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8736 % Double Excitation Contribution : 8.1264 % ||T1||/||T2|| : 3.3624 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 | | 0.672638 | | 7 2 | 2 1 | 8 | | 0.672675 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.089308 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.104622 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.104622 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.089305 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.060760 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.060765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.191701 Printed all double excitations greater than 0.057014 ******************************************************************************* -------------------------- 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. 16 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2001811294 5.4472056248 2 0.2388612302 6.4997447091 3 0.8749838040 23.8095204690 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.068377665749097 @@ 8 2 -109.029697564946375 @@ 8 3 -108.393574991160293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3025 % Double Excitation Contribution (+/-): 0.1734 % / 0.5241 % ||T1||/||T2|| : 11.9318 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 | | 0.697441 | | 7 2 | 1 1 | 7 | | 0.697445 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.017830 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.017830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199301 Printed all double excitations greater than 0.016703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0839 % Double Excitation Contribution (+/-): 0.2082 % / 0.7079 % ||T1||/||T2|| : 10.3999 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 | | 0.698526 | | 7 2 | 1 1 | 7 | | -0.698517 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.020605 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.020602 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.022061 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.022061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199082 Printed all double excitations greater than 0.019143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8571 % Double Excitation Contribution (+/-): 0.4303 % / 1.7126 % ||T1||/||T2|| : 6.7576 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 | | 0.691839 | | 7 2 | 2 1 | 8 | | 0.691816 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.039275 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.046945 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.046950 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.039271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197845 Printed all double excitations greater than 0.029278 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 : -109.2685587951914385 Iter. 1: Coupled cluster CCSD energy : -109.0471837125526946 Iter. 2: Coupled cluster CCSD energy : -109.1320519352212841 Iter. 3: Coupled cluster CCSD energy : -109.1377391106146462 Iter. 4: Coupled cluster CCSD energy : -109.1443552763613098 Iter. 5: Coupled cluster CCSD energy : -109.1464078877782526 Iter. 6: Coupled cluster CCSD energy : -109.1469319446933071 Iter. 7: Coupled cluster CCSD energy : -109.1470969715862793 Iter. 8: Coupled cluster CCSD energy : -109.1471458365593179 Iter. 9: Coupled cluster CCSD energy : -109.1471441294116858 Iter. 10: Coupled cluster CCSD energy : -109.1471452516771024 Iter. 11: Coupled cluster CCSD energy : -109.1471436462767599 Iter. 12: Coupled cluster CCSD energy : -109.1471443490027582 Iter. 13: Coupled cluster CCSD energy : -109.1471439763527371 Iter. 14: Coupled cluster CCSD energy : -109.1471440052140593 Iter. 15: Coupled cluster CCSD energy : -109.1471440012804806 CCSD energy converged to within 0.10D-07 is -109.147144001280 Final 2-norm of the CC vector function: 9.50749513D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6748259918 Total RSTAR energy: -109.2685587952 Total CCSD energy: -109.1471440013 +--------------------------------------------+ ! 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 3 4.53969889D-01 4.21077219D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.31384850 2 0.37529533 3 0.45396989 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 4.210772D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3138485151 8.5402525294 2 0.3752940464 10.2122704884 3 0.4521748233 12.3043028464 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.833295486133864 @@ 1 2 -108.771849954878618 @@ 1 3 -108.694969177998232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9796 % Double Excitation Contribution : 99.0204 % ||T1||/||T2|| : 0.0995 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 | | -0.060412 | | 2 2 | 2 1 | 28 | | 0.023247 | | 3 3 | 1 1 | 34 | | -0.060412 | | 3 3 | 2 1 | 35 | | 0.023247 | | 5 5 | 1 1 | 41 | | 0.029896 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.391583 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.391582 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.757480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.019795 Printed all double excitations greater than 0.199018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0257 % Double Excitation Contribution : 99.9743 % ||T1||/||T2|| : 0.0160 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 | | -0.011332 | | 3 3 | 5 1 | 38 | | -0.011332 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.282722 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.565435 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.282715 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.282717 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.565434 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.282718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.003205 Printed all double excitations greater than 0.199974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6818 % Double Excitation Contribution : 93.3182 % ||T1||/||T2|| : 0.2676 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 | | 0.170792 | | 2 2 | 2 1 | 28 | | -0.060597 | | 3 3 | 1 1 | 34 | | -0.170792 | | 3 3 | 2 1 | 35 | | 0.060597 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.538889 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.538883 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.322526 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.322514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9244 Printed all single excitations greater than 0.051698 Printed all double excitations greater than 0.193203 -------------------------- 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 0.5046852420 13.7331840255 2 0.5638094845 15.3420365031 3 0.6023977986 16.3920779438 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.642458759268351 @@ 1 2 -108.583334516812002 @@ 1 3 -108.544746202721186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7920 % Double Excitation Contribution (+/-): 74.1467 % / 16.0614 % ||T1||/||T2|| : 0.3295 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 | | 0.149649 | | 3 3 | 1 1 | 34 | | 0.149649 | | 5 5 | 1 1 | 41 | | 0.205429 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.201476 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.250385 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.201476 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.250385 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.798157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.062584 Printed all double excitations greater than 0.189956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.1500 % Double Excitation Contribution (+/-): 0.9729 % / 47.8771 % ||T1||/||T2|| : 1.0233 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 | | 0.687110 | | 5 5 | 2 1 | 42 | | -0.167077 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.457172 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.457172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.143038 Printed all double excitations greater than 0.139786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8114 % Double Excitation Contribution (+/-): 0.4524 % / 4.7362 % ||T1||/||T2|| : 4.2747 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 | | 0.835410 | | 5 5 | 1 1 | 41 | | 0.428755 | | 5 5 | 2 1 | 42 | | -0.197057 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.055399 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.055399 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.109651 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.109651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.194742 Printed all double excitations greater than 0.045557 ******************************************************************************* -------------------------- 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 0.3897973743 10.6069261154 2 0.4979211934 13.5491248994 3 0.5239886864 14.2584574670 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.757346627008076 @@ 2 2 -108.649222807899150 @@ 2 3 -108.623155314891690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.3646 % Double Excitation Contribution : 65.6354 % ||T1||/||T2|| : 0.7236 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 | | 0.572013 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.610096 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.184363 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.442813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.117243 Printed all double excitations greater than 0.162031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.4830 % Double Excitation Contribution : 68.5170 % ||T1||/||T2|| : 0.6779 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 | | 0.552292 | +-----------------------------------------------------------------------------+ | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.606990 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.465796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.112219 Printed all double excitations greater than 0.165550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.7883 % Double Excitation Contribution : 63.2117 % ||T1||/||T2|| : 0.7629 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 | | 0.595595 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.441419 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.161801 | | 5 5 2 1 | 5 10 1 2 | 21 24 | 3867 | -0.180509 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.510513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.121307 Printed all double excitations greater than 0.159012 ******************************************************************************* -------------------------- 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 0.3714688537 10.1081816991 2 0.3810297965 10.3683481871 3 0.4456710839 12.1273270954 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.775675147616681 @@ 2 2 -108.766114204814727 @@ 2 3 -108.701472917375327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5751 % Double Excitation Contribution (+/-): 0.1481 % / 13.2769 % ||T1||/||T2|| : 2.5395 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 | | 0.918481 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.163002 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.274156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.186091 Printed all double excitations greater than 0.073280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.9135 % Double Excitation Contribution (+/-): 10.0913 % / 80.9952 % ||T1||/||T2|| : 0.3128 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 | | 0.129882 | | 6 5 | 1 1 | 31 | | 0.255032 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.619878 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.307362 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.605092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.059711 Printed all double excitations greater than 0.190879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.4873 % Double Excitation Contribution (+/-): 31.1148 % / 34.3979 % ||T1||/||T2|| : 0.7255 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 | | 0.577105 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.545769 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.442249 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.336620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.117452 Printed all double excitations greater than 0.161880 ******************************************************************************* -------------------------- 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 0.3897969967 10.6069158418 2 0.4583287077 12.4717585596 3 0.4979208662 13.5491159953 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.757347004554859 @@ 3 2 -108.688815293584739 @@ 3 3 -108.649223135118319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.3641 % Double Excitation Contribution : 65.6359 % ||T1||/||T2|| : 0.7236 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 | | 0.572009 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.184367 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.610088 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.442829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.117242 Printed all double excitations greater than 0.162032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0556 % Double Excitation Contribution : 99.9444 % ||T1||/||T2|| : 0.0236 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 | | -0.013501 | | 1 3 | 8 1 | 25 | | -0.006387 | | 3 1 | 5 2 | 12 | | 0.009887 | | 4 2 | 1 1 | 15 | | 0.013497 | | 4 2 | 2 1 | 16 | | 0.006387 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.485718 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.485732 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.485744 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.485719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.004717 Printed all double excitations greater than 0.199944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.4835 % Double Excitation Contribution : 68.5165 % ||T1||/||T2|| : 0.6779 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 | | 0.552296 | +-----------------------------------------------------------------------------+ | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.465804 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.606978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.112220 Printed all double excitations greater than 0.165549 ******************************************************************************* -------------------------- 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 0.3714688540 10.1081817069 2 0.3810297959 10.3683481720 3 0.4456710828 12.1273270661 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.775675147328286 @@ 3 2 -108.766114205368083 @@ 3 3 -108.701472918451373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5751 % Double Excitation Contribution (+/-): 0.1481 % / 13.2769 % ||T1||/||T2|| : 2.5395 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 | | 0.918481 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.162995 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.274163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.186091 Printed all double excitations greater than 0.073280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.9135 % Double Excitation Contribution (+/-): 10.0913 % / 80.9953 % ||T1||/||T2|| : 0.3128 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 | | -0.129882 | | 7 5 | 1 1 | 31 | | -0.255032 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.619837 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.307362 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.605133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.059711 Printed all double excitations greater than 0.190879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.4873 % Double Excitation Contribution (+/-): 31.1148 % / 34.3979 % ||T1||/||T2|| : 0.7255 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 | | 0.577105 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.442290 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.545769 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.336580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.117452 Printed all double excitations greater than 0.161880 ******************************************************************************* -------------------------- 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 0.3752937107 10.2122613543 2 0.4521761974 12.3043402381 3 0.4542304161 12.3602383716 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.771850290549224 @@ 4 2 -108.694967803877262 @@ 4 3 -108.692913585206142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0195 % Double Excitation Contribution : 99.9805 % ||T1||/||T2|| : 0.0140 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 | | -0.009866 | | 3 2 | 5 1 | 11 | | 0.009866 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.492121 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.492121 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.492121 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.492121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.002790 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6750 % Double Excitation Contribution : 96.3250 % ||T1||/||T2|| : 0.1953 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 | | 0.126667 | | 2 3 | 2 1 | 15 | | -0.044933 | | 3 2 | 1 1 | 7 | | 0.126667 | | 3 2 | 2 1 | 8 | | -0.044933 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.638837 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.638837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9232 Printed all single excitations greater than 0.038341 Printed all double excitations greater than 0.196291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8228 % Double Excitation Contribution : 99.1772 % ||T1||/||T2|| : 0.0911 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 | | 0.059302 | | 2 3 | 2 1 | 15 | | -0.021600 | | 3 2 | 1 1 | 7 | | 0.059302 | | 3 2 | 2 1 | 8 | | -0.021600 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.660167 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.660167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.018141 Printed all double excitations greater than 0.199176 ******************************************************************************* -------------------------- 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 0.3121974152 8.4953238135 2 0.3719523394 10.1213380144 3 0.4732827109 12.8786776852 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.834946586111002 @@ 4 2 -108.775191661910995 @@ 4 3 -108.673861290419424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2279 % Double Excitation Contribution (+/-): 0.0692 % / 99.7029 % ||T1||/||T2|| : 0.0478 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 | | 0.030700 | | 2 3 | 5 1 | 18 | | 0.009656 | | 3 2 | 1 1 | 7 | | 0.030700 | | 3 2 | 5 1 | 11 | | 0.009656 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.491447 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.485585 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.491447 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.485585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.009547 Printed all double excitations greater than 0.199772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8432 % Double Excitation Contribution (+/-): 0.1607 % / 98.9961 % ||T1||/||T2|| : 0.0922 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 | | -0.061914 | | 3 2 | 1 1 | 7 | | 0.061914 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.497348 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.477438 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.497348 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.477438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.018366 Printed all double excitations greater than 0.199155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1307 % Double Excitation Contribution (+/-): 7.3229 % / 82.5464 % ||T1||/||T2|| : 0.3357 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 | | 0.209375 | | 2 3 | 2 1 | 15 | | -0.077624 | | 3 2 | 1 1 | 7 | | -0.209375 | | 3 2 | 2 1 | 8 | | 0.077624 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.292774 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.396979 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.415171 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.396979 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.415171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9194 Printed all single excitations greater than 0.063658 Printed all double excitations greater than 0.189599 ******************************************************************************* -------------------------- 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 0.2019748300 5.4960147008 2 0.3316272715 9.0240370993 3 0.5877790026 15.9942802697 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.945169171245681 @@ 5 2 -108.815516729781791 @@ 5 3 -108.559364998701440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3211 % Double Excitation Contribution : 4.6789 % ||T1||/||T2|| : 4.5136 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 | | 0.685244 | | 7 3 | 1 1 | 37 | | -0.685244 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.048039 | | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.073107 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.073107 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.048039 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.059281 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.059281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195265 Printed all double excitations greater than 0.043262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5890 % Double Excitation Contribution : 4.4110 % ||T1||/||T2|| : 4.6552 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 | | 0.625971 | | 5 1 | 2 2 | 16 | | -0.213860 | | 6 2 | 1 1 | 29 | | -0.502451 | | 7 3 | 1 1 | 37 | | -0.502451 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.050016 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.044773 | | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.043539 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.043539 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.044773 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.048820 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.048820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195539 Printed all double excitations greater than 0.042005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2334 % Double Excitation Contribution : 6.7666 % ||T1||/||T2|| : 3.7119 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 | | 0.209869 | | 5 1 | 1 2 | 15 | | 0.728110 | | 5 1 | 2 2 | 16 | | 0.278000 | | 6 2 | 1 1 | 29 | | 0.334655 | | 7 3 | 1 1 | 37 | | 0.334655 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.069459 | | 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.057276 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.079037 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.079037 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.052771 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.068685 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.052771 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.068685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.193115 Printed all double excitations greater than 0.052025 ******************************************************************************* -------------------------- 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 0.0610788993 1.6620413959 2 0.1267411837 3.4488030461 3 0.3561845015 9.6922733200 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.086065101983422 @@ 5 2 -109.020402817534176 @@ 5 3 -108.790959499778012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4205 % Double Excitation Contribution (+/-): 0.1650 % / 0.4144 % ||T1||/||T2|| : 13.0983 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 | | 0.693509 | | 7 3 | 1 1 | 37 | | 0.693509 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005686 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005686 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.006312 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005948 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006609 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004446 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.006312 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005948 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006609 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004446 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.005438 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003061 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003583 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004286 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004680 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003328 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004512 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004626 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003205 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.007482 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003205 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003583 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003328 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004512 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004626 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003624 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003130 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.009530 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.005438 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008769 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003677 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008922 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003911 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.007482 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004286 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004680 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003061 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004371 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004371 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007639 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003691 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004801 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004801 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004822 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011647 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.004800 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003442 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004097 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011647 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004097 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003635 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003958 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003158 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003188 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003517 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003561 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.005037 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005064 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004289 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003215 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006822 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004219 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012097 | | 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003296 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013344 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003654 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012097 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003215 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007990 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004219 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004355 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003676 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007639 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011647 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003517 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003561 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004801 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004822 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004097 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003691 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011647 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.004800 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003442 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004097 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003958 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003158 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003635 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003188 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004801 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003215 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012097 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.005037 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006822 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005064 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004289 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003215 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.007990 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004219 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013344 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012097 | | 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003296 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004219 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003654 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004355 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003676 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.009530 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008769 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003677 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008922 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003911 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003624 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199420 Printed all double excitations greater than 0.003045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3172 % Double Excitation Contribution (+/-): 0.0890 % / 0.5938 % ||T1||/||T2|| : 12.0601 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 | | -0.697246 | | 7 3 | 1 1 | 37 | | 0.697246 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.019701 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.019701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199316 Printed all double excitations greater than 0.016527 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8286 % Double Excitation Contribution (+/-): 0.1917 % / 0.9797 % ||T1||/||T2|| : 9.1853 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 | | 0.942256 | | 5 1 | 2 2 | 16 | | -0.274573 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.034329 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.034329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198825 Printed all double excitations greater than 0.021646 ******************************************************************************* -------------------------- 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 0.2018778513 5.4933757760 2 0.4071178521 11.0782402926 3 0.6181085521 16.8195892954 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.945266149949958 @@ 6 2 -108.740026149166866 @@ 6 3 -108.529035449152872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5014 % Double Excitation Contribution : 5.4986 % ||T1||/||T2|| : 4.1457 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 | | 0.963700 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.063577 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.123293 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.071746 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.049501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194424 Printed all double excitations greater than 0.046898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8910 % Double Excitation Contribution : 4.1090 % ||T1||/||T2|| : 4.8308 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 | | 0.942483 | | 5 2 | 2 1 | 18 | | -0.225002 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.041805 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.062848 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | 0.040658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195848 Printed all double excitations greater than 0.040541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.9227 % Double Excitation Contribution : 47.0773 % ||T1||/||T2|| : 1.0603 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 | | -0.694367 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.501730 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.181739 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.338316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.145496 Printed all double excitations greater than 0.137226 ******************************************************************************* -------------------------- 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 0.1579986965 4.2993632343 2 0.3583530925 9.7512836831 3 0.6248241868 17.0023310094 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.989145304810890 @@ 6 2 -108.788790908769315 @@ 6 3 -108.522319814527336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7826 % Double Excitation Contribution (+/-): 0.1797 % / 1.0378 % ||T1||/||T2|| : 9.0078 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 | | 0.982230 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.029385 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.042819 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.026966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0715 % Double Excitation Contribution (+/-): 0.1199 % / 0.8086 % ||T1||/||T2|| : 10.3294 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 | | 0.948653 | | 5 2 | 2 1 | 18 | | -0.248225 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.019392 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.024640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.7219 % Double Excitation Contribution (+/-): 1.1290 % / 20.1491 % ||T1||/||T2|| : 1.9235 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 | | 0.863042 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.180459 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.122473 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.094858 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.341736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.177451 Printed all double excitations greater than 0.092256 ******************************************************************************* -------------------------- 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 0.2018778513 5.4933757760 2 0.4071178521 11.0782402926 3 0.6181085521 16.8195892954 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.945266149949958 @@ 7 2 -108.740026149166880 @@ 7 3 -108.529035449152872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5014 % Double Excitation Contribution : 5.4986 % ||T1||/||T2|| : 4.1457 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 | | 0.963700 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.063577 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.071746 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.123293 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.049501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194424 Printed all double excitations greater than 0.046898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8910 % Double Excitation Contribution : 4.1090 % ||T1||/||T2|| : 4.8308 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 | | 0.942483 | | 5 3 | 2 1 | 21 | | -0.225002 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.041805 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.062848 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | 0.040658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195848 Printed all double excitations greater than 0.040541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.9227 % Double Excitation Contribution : 47.0773 % ||T1||/||T2|| : 1.0603 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 | | -0.694367 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.181739 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.501730 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.338316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.145496 Printed all double excitations greater than 0.137226 ******************************************************************************* -------------------------- 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 0.1579986965 4.2993632343 2 0.3583530925 9.7512836831 3 0.6248241868 17.0023310094 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.989145304810890 @@ 7 2 -108.788790908769315 @@ 7 3 -108.522319814527336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7826 % Double Excitation Contribution (+/-): 0.1797 % / 1.0378 % ||T1||/||T2|| : 9.0078 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 | | 0.982230 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.042819 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.026966 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.029385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0715 % Double Excitation Contribution (+/-): 0.1199 % / 0.8086 % ||T1||/||T2|| : 10.3294 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 | | 0.948653 | | 5 3 | 2 1 | 21 | | -0.248225 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.019392 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.024640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.7219 % Double Excitation Contribution (+/-): 1.1290 % / 20.1491 % ||T1||/||T2|| : 1.9235 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 | | 0.863042 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.094858 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.122473 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.180459 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.341736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.177451 Printed all double excitations greater than 0.092256 ******************************************************************************* -------------------------- 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 0.1794347152 4.8826669772 2 0.2019749151 5.4960170159 3 0.8237855350 22.4163446987 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.967709286033283 @@ 8 2 -108.945169086167766 @@ 8 3 -108.323358466310339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8109 % Double Excitation Contribution : 3.1891 % ||T1||/||T2|| : 5.5097 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 | | -0.689972 | | 7 2 | 1 1 | 7 | | 0.689972 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.037768 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.037768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.196785 Printed all double excitations greater than 0.035716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3211 % Double Excitation Contribution : 4.6789 % ||T1||/||T2|| : 4.5136 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 | | 0.685244 | | 7 2 | 1 1 | 7 | | 0.685244 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.059280 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.059280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195265 Printed all double excitations greater than 0.043261 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1391 % Double Excitation Contribution : 19.8609 % ||T1||/||T2|| : 2.0087 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 | | 0.626677 | | 7 2 | 2 1 | 8 | | 0.626695 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.116299 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.130266 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.130268 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.116296 | | 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | 0.089425 | | 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | 0.089427 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.119104 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.150359 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.150356 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.119101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.179041 Printed all double excitations greater than 0.089131 ******************************************************************************* -------------------------- 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 0.1267409460 3.4487965765 2 0.1652834008 4.4975901235 3 0.7342843938 19.9808947593 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.020403055290728 @@ 8 2 -108.981860600452620 @@ 8 3 -108.412859607470409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3171 % Double Excitation Contribution (+/-): 0.0890 % / 0.5938 % ||T1||/||T2|| : 12.0599 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 | | 0.697245 | | 7 2 | 1 1 | 7 | | 0.697245 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005752 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.005752 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.006713 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005945 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.006713 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005945 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.007140 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004406 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.007140 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004406 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.009884 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007078 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.016134 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008763 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.004043 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.004202 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007050 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007050 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.004202 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.016134 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008763 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.004043 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.009884 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007078 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.004098 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.004098 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007305 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011859 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003791 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003486 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | -0.004156 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004163 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003667 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.004879 | | 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003495 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003933 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003536 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004188 | | 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.004040 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.004119 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004158 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006732 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005538 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013833 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003714 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003568 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012020 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004197 | | 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.003318 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003341 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.005249 | | 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003353 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004023 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004232 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004198 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003655 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007305 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003667 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004188 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | -0.004156 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.004879 | | 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003495 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011859 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004163 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003536 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003933 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003791 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003486 | | 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.004040 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006732 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.004119 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004158 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003568 | | 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.003318 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003341 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005538 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004023 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013833 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004197 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.005249 | | 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003353 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012020 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004232 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003714 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004198 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003655 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005488 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006267 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006549 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003634 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005405 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.010642 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006382 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004820 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008782 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006925 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004196 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005085 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004180 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | -0.004284 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005488 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006267 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.010642 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006382 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004820 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003634 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006549 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006925 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004196 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005085 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004180 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | -0.004284 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008782 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199316 Printed all double excitations greater than 0.003305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8959 % Double Excitation Contribution (+/-): 0.1054 % / 0.9987 % ||T1||/||T2|| : 9.4644 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 | | 0.697245 | | 7 2 | 1 1 | 7 | | -0.697245 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.021294 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.021294 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.029484 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.029484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.021015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3673 % Double Excitation Contribution (+/-): 0.6638 % / 95.9689 % ||T1||/||T2|| : 0.1867 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 | | 0.062942 | | 6 3 | 2 1 | 16 | | -0.046975 | | 7 2 | 2 1 | 8 | | -0.046978 | | 8 1 | 1 2 | 4 | | -0.154597 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.672500 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.672497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.036701 Printed all double excitations greater than 0.196604 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 : -109.1471440012804806 Iter. 1: Coupled cluster CC3 energy : -109.2086876513945839 Iter. 2: Coupled cluster CC3 energy : -109.1912722155287980 Iter. 3: Coupled cluster CC3 energy : -109.1932641217715201 Iter. 4: Coupled cluster CC3 energy : -109.1940981998883302 Iter. 5: Coupled cluster CC3 energy : -109.1944816781480228 Iter. 6: Coupled cluster CC3 energy : -109.1947211043127623 Iter. 7: Coupled cluster CC3 energy : -109.1948060991151976 Iter. 8: Coupled cluster CC3 energy : -109.1948153860068942 Iter. 9: Coupled cluster CC3 energy : -109.1948179523767948 Iter. 10: Coupled cluster CC3 energy : -109.1948172537321113 Iter. 11: Coupled cluster CC3 energy : -109.1948181133786733 Iter. 12: Coupled cluster CC3 energy : -109.1948182256836475 Iter. 13: Coupled cluster CC3 energy : -109.1948184679938691 Iter. 14: Coupled cluster CC3 energy : -109.1948185588393443 Iter. 15: Coupled cluster CC3 energy : -109.1948185880731614 Iter. 16: Coupled cluster CC3 energy : -109.1948185934862039 CC3 energy converged to within 0.10D-07 is -109.194818593486 Final 2-norm of the CC vector function: 2.58389602D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6748259918 Total RSTAR energy: -109.1471440013 Total CC3 energy: -109.1948185935 +--------------------------------------------+ ! 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 3 3.85578311D-01 1.41024999D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.24080229 2 0.31206225 3 0.38557831 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00141025 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.452175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2408022867 6.5525635424 2 0.3120622542 8.4916458978 3 0.3717551541 10.1159723290 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.954016306773269 @@ 1 2 -108.882756339238156 @@ 1 3 -108.823063439432005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6894 % Double Excitation Contribution : 99.3106 % ||T1||/||T2|| : 0.0833 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 | | -0.016951 | | 2 2 | 1 1 | 27 | | -0.051310 | | 2 2 | 2 1 | 28 | | 0.020218 | | 3 3 | 1 1 | 34 | | -0.051310 | | 3 3 | 2 1 | 35 | | 0.020218 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.389211 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.389211 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.755254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.016605 Printed all double excitations greater than 0.199309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0245 % Double Excitation Contribution : 99.9755 % ||T1||/||T2|| : 0.0156 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 | | -0.011063 | | 3 3 | 5 1 | 38 | | -0.011063 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.282531 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.565077 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.282531 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.282537 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.565086 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.282537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.003129 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3627 % Double Excitation Contribution : 99.6373 % ||T1||/||T2|| : 0.0603 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 | | -0.036599 | | 2 2 | 2 1 | 28 | | 0.016510 | | 3 3 | 1 1 | 34 | | 0.036607 | | 3 3 | 2 1 | 35 | | -0.016513 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.281466 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.281527 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.587925 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.587819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9235 Printed all single excitations greater than 0.012045 Printed all double excitations greater than 0.199637 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= 0.371755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243449 6.624578 2 0.314440 8.556334 3 0.375041 10.205397 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= 0.375041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243346 6.621786 2 0.314345 8.553769 3 0.374913 10.201905 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= 0.374913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243350 6.621895 2 0.314349 8.553869 3 0.374918 10.202040 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.819900520248183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7013 % Double Excitation Contribution : 99.2987 % ||T1||/||T2|| : 0.0840 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 | | -0.051771 | | 2 2 | 2 1 | 28 | | 0.020356 | | 3 3 | 1 1 | 34 | | -0.051771 | | 3 3 | 2 1 | 35 | | 0.020356 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.389355 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.389355 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.755058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.016749 Printed all double excitations greater than 0.199297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0245 % Double Excitation Contribution : 99.9755 % ||T1||/||T2|| : 0.0157 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 | | -0.011075 | | 3 3 | 5 1 | 38 | | -0.011075 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.282528 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.565052 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.282528 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.282528 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.565051 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.282528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.003133 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3677 % Double Excitation Contribution : 99.6323 % ||T1||/||T2|| : 0.0608 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 | | -0.037038 | | 2 2 | 2 1 | 28 | | 0.016453 | | 3 3 | 1 1 | 34 | | 0.037035 | | 3 3 | 2 1 | 35 | | -0.016452 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.278132 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.278112 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.591799 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.591836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9265 Printed all single excitations greater than 0.012128 Printed all double excitations greater than 0.199632 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= 0.314349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245238 6.673261 2 0.316057 8.600346 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= 0.316057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245187 6.671867 2 0.316010 8.599064 Converged root to diff. 0.000047 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.878808783794383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7094 % Double Excitation Contribution : 99.2906 % ||T1||/||T2|| : 0.0845 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 | | -0.052076 | | 2 2 | 2 1 | 28 | | 0.020455 | | 3 3 | 1 1 | 34 | | -0.052076 | | 3 3 | 2 1 | 35 | | 0.020455 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.389466 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.389466 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.754930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.016845 Printed all double excitations greater than 0.199289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0246 % Double Excitation Contribution : 99.9754 % ||T1||/||T2|| : 0.0157 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 | | -0.011082 | | 3 3 | 5 1 | 38 | | -0.011082 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.282519 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.565037 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.282519 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.282520 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.565037 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.282520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.003134 Printed all double excitations greater than 0.199975 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247306 6.729525 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247245 6.727873 Converged root to diff. 0.000061 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.947573807010500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7187 % Double Excitation Contribution : 99.2813 % ||T1||/||T2|| : 0.0851 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 | | -0.052424 | | 2 2 | 2 1 | 28 | | 0.020567 | | 3 3 | 1 1 | 34 | | -0.052424 | | 3 3 | 2 1 | 35 | | 0.020567 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.389596 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.389596 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.754776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.016955 Printed all double excitations greater than 0.199280 -------------------------- 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= 0.602398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4083538197 11.1118726827 2 0.4740720090 12.9001555795 3 0.5833640422 15.8741430867 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.786464773741486 @@ 1 2 -108.720746584508120 @@ 1 3 -108.611454551282051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6865 % Double Excitation Contribution (+/-): 78.4641 % / 18.8494 % ||T1||/||T2|| : 0.1662 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 | | 0.040770 | | 3 3 | 1 1 | 34 | | 0.040770 | | 5 5 | 1 1 | 41 | | 0.139212 | | 5 5 | 2 1 | 42 | | -0.037361 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.221823 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.272069 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.221823 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.272069 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.810917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.032781 Printed all double excitations greater than 0.197295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.5793 % Double Excitation Contribution (+/-): 1.0472 % / 85.3734 % ||T1||/||T2|| : 0.3964 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 | | 0.349143 | | 5 5 | 2 1 | 42 | | -0.077102 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.617542 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.617542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.073700 Printed all double excitations greater than 0.185925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0340 % Double Excitation Contribution (+/-): 1.2814 % / 5.6845 % ||T1||/||T2|| : 3.6545 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 | | 0.803071 | | 5 5 | 1 1 | 41 | | 0.457217 | | 5 5 | 2 1 | 42 | | -0.213788 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.128154 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.128154 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.082172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.192908 Printed all double excitations greater than 0.052786 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= 0.583364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409317 11.138086 2 0.474864 12.921711 3 0.583649 15.881894 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= 0.583649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409304 11.137716 2 0.474853 12.921418 3 0.583647 15.881850 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.611171312376655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7177 % Double Excitation Contribution (+/-): 78.4423 % / 18.8400 % ||T1||/||T2|| : 0.1671 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 | | 0.041826 | | 3 3 | 1 1 | 34 | | 0.041826 | | 5 5 | 1 1 | 41 | | 0.139569 | | 5 5 | 2 1 | 42 | | -0.037444 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.221757 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.272007 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.221757 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.272007 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.810829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.032971 Printed all double excitations greater than 0.197264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.6638 % Double Excitation Contribution (+/-): 1.0426 % / 85.2936 % ||T1||/||T2|| : 0.3978 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 | | 0.350284 | | 5 5 | 2 1 | 42 | | -0.077425 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.617183 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.617183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.073929 Printed all double excitations greater than 0.185835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1172 % Double Excitation Contribution (+/-): 1.2561 % / 5.6266 % ||T1||/||T2|| : 3.6782 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 | | 0.802789 | | 5 5 | 1 1 | 41 | | 0.458597 | | 5 5 | 2 1 | 42 | | -0.213922 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.127080 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.127080 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.081483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.192995 Printed all double excitations greater than 0.052470 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= 0.474853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414496 11.279021 2 0.479147 13.038257 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= 0.479147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414301 11.273692 2 0.478989 13.033942 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= 0.478989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414307 11.273878 2 0.478994 13.034089 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 -108.715824639124563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8912 % Double Excitation Contribution (+/-): 78.3247 % / 18.7841 % ||T1||/||T2|| : 0.1725 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 | | 0.047328 | | 3 3 | 1 1 | 34 | | 0.047328 | | 5 5 | 1 1 | 41 | | 0.141533 | | 5 5 | 2 1 | 42 | | -0.037847 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.221422 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.271646 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.221422 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.271646 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.810346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.034007 Printed all double excitations greater than 0.197088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.1743 % Double Excitation Contribution (+/-): 1.0186 % / 84.8071 % ||T1||/||T2|| : 0.4064 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 | | 0.357070 | | 5 5 | 2 1 | 42 | | -0.079215 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.615092 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.615092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.075297 Printed all double excitations greater than 0.185284 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.414307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417180 11.352056 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.417180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417056 11.348674 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.417056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417061 11.348811 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.777757432224263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9926 % Double Excitation Contribution (+/-): 78.2499 % / 18.7575 % ||T1||/||T2|| : 0.1756 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 | | 0.050301 | | 3 3 | 1 1 | 34 | | 0.050301 | | 5 5 | 1 1 | 41 | | 0.142666 | | 5 5 | 2 1 | 42 | | -0.038084 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.221236 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.271445 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.221236 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.271445 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.810018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.034599 Printed all double excitations greater than 0.196985 ******************************************************************************* -------------------------- 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= 0.523989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3073750535 8.3641006775 2 0.3664995001 9.9729587093 3 0.4122924105 11.2190471894 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.887443539980325 @@ 2 2 -108.828319093411693 @@ 2 3 -108.782526182968624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.0027 % Double Excitation Contribution : 87.9973 % ||T1||/||T2|| : 0.3693 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 | | 0.333431 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.684715 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.211829 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.558732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.069290 Printed all double excitations greater than 0.187614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0415 % Double Excitation Contribution : 99.9585 % ||T1||/||T2|| : 0.0204 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 | | -0.011093 | | 1 2 | 8 1 | 22 | | -0.005597 | | 2 1 | 5 2 | 12 | | -0.009680 | | 4 3 | 1 1 | 28 | | -0.011093 | | 4 3 | 2 1 | 29 | | -0.005598 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.490367 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.490378 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.490374 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.490378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.004077 Printed all double excitations greater than 0.199958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0641 % Double Excitation Contribution : 96.9359 % ||T1||/||T2|| : 0.1778 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 | | 0.039488 | | 6 5 | 1 1 | 31 | | 0.163902 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.399261 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.822110 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.265348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.035009 Printed all double excitations greater than 0.196912 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= 0.412292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312417 8.501297 2 0.371547 10.110300 3 0.417306 11.355472 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= 0.417306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312208 8.495599 2 0.371330 10.104416 3 0.417091 11.349612 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= 0.417091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312217 8.495861 2 0.371340 10.104670 3 0.417100 11.349858 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.777718964645018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6205 % Double Excitation Contribution : 87.3795 % ||T1||/||T2|| : 0.3800 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 | | 0.342130 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.683120 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.210743 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.555830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.071051 Printed all double excitations greater than 0.186954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0421 % Double Excitation Contribution : 99.9579 % ||T1||/||T2|| : 0.0205 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 | | -0.011195 | | 1 2 | 8 1 | 22 | | -0.005635 | | 2 1 | 5 2 | 12 | | -0.009693 | | 4 3 | 1 1 | 28 | | -0.011195 | | 4 3 | 2 1 | 29 | | -0.005635 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.490181 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.490181 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.490181 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.490181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.004104 Printed all double excitations greater than 0.199958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4011 % Double Excitation Contribution : 96.5989 % ||T1||/||T2|| : 0.1876 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 | | 0.039838 | | 6 5 | 1 1 | 31 | | 0.173372 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.392518 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.821204 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.270532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.036884 Printed all double excitations greater than 0.196569 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= 0.371340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314131 8.547950 2 0.373277 10.157396 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= 0.373277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314054 8.545848 2 0.373197 10.155196 Converged root to diff. 0.000081 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.821622005188885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.8648 % Double Excitation Contribution : 87.1352 % ||T1||/||T2|| : 0.3842 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 | | 0.345512 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.682442 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.210331 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.554698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.071735 Printed all double excitations greater than 0.186692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0424 % Double Excitation Contribution : 99.9576 % ||T1||/||T2|| : 0.0206 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 | | -0.011243 | | 1 2 | 8 1 | 22 | | -0.005648 | | 2 1 | 5 2 | 12 | | -0.009699 | | 4 3 | 1 1 | 28 | | -0.011243 | | 4 3 | 2 1 | 29 | | -0.005648 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.490109 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.490109 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.490109 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.490109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.004116 Printed all double excitations greater than 0.199958 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316428 8.610433 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.316428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316336 8.607937 Converged root to diff. 0.000092 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.878482710865654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1715 % Double Excitation Contribution : 86.8285 % ||T1||/||T2|| : 0.3895 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 | | 0.349712 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.681682 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.209829 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.553180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.072585 Printed all double excitations greater than 0.186364 ******************************************************************************* -------------------------- 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= 0.445671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2864152457 7.7937552953 2 0.3170630838 8.6277253925 3 0.3843269595 10.4580685576 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.908403347751090 @@ 2 2 -108.877755509670891 @@ 2 3 -108.810491633971466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2293 % Double Excitation Contribution (+/-): 8.7996 % / 87.9711 % ||T1||/||T2|| : 0.1827 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 | | 0.105537 | | 2 1 | 2 2 | 9 | | -0.046488 | | 6 5 | 1 1 | 31 | | -0.132499 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.610575 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.285992 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.667327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.035940 Printed all double excitations greater than 0.196744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.3111 % Double Excitation Contribution (+/-): 22.1131 % / 40.5758 % ||T1||/||T2|| : 0.7715 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 | | 0.602945 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.190388 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.460487 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.505512 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.298380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.122166 Printed all double excitations greater than 0.158353 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.6810 % Double Excitation Contribution (+/-): 4.6709 % / 47.6480 % ||T1||/||T2|| : 0.9546 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 | | 0.676918 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.348213 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.207846 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.154149 | | 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.546861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.138103 Printed all double excitations greater than 0.144664 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= 0.384327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289203 7.869622 2 0.319975 8.706969 3 0.343974 9.360002 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= 0.343974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290955 7.917299 2 0.321785 8.756223 3 0.345727 9.407697 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= 0.345727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290880 7.915255 2 0.321735 8.754853 3 0.345652 9.405661 Converged root to diff. 0.000075 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.849166891365186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1676 % Double Excitation Contribution (+/-): 8.7433 % / 88.0891 % ||T1||/||T2|| : 0.1809 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 | | 0.107071 | | 2 1 | 2 2 | 9 | | -0.046584 | | 6 5 | 1 1 | 31 | | -0.128722 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.610552 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.285078 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.668159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.035596 Printed all double excitations greater than 0.196807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.0035 % Double Excitation Contribution (+/-): 21.0022 % / 38.9943 % ||T1||/||T2|| : 0.8166 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 | | 0.624297 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.193085 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.448636 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.495822 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.286951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.126497 Printed all double excitations greater than 0.154915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2392 % Double Excitation Contribution (+/-): 0.1526 % / 99.6082 % ||T1||/||T2|| : 0.0490 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 | | 0.029445 | | 1 2 | 8 1 | 22 | | 0.010201 | | 2 1 | 5 2 | 12 | | -0.018784 | | 4 3 | 1 1 | 28 | | 0.029445 | | 4 3 | 2 1 | 29 | | 0.010201 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.490553 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.490552 | | 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.490546 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.490551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.009781 Printed all double excitations greater than 0.199761 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= 0.321735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291896 7.942894 2 0.322748 8.782429 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= 0.322748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291853 7.941735 2 0.322720 8.781662 Converged root to diff. 0.000028 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.872098445403338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1534 % Double Excitation Contribution (+/-): 8.7360 % / 88.1106 % ||T1||/||T2|| : 0.1804 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 | | 0.107403 | | 2 1 | 2 2 | 9 | | -0.046607 | | 6 5 | 1 1 | 31 | | -0.127852 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.610600 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.284961 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.668257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.035516 Printed all double excitations greater than 0.196821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.5822 % Double Excitation Contribution (+/-): 20.7647 % / 38.6531 % ||T1||/||T2|| : 0.8264 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 | | 0.628791 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.193694 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.446062 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.493666 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.284475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.127408 Printed all double excitations greater than 0.154166 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293131 7.976497 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293079 7.975072 Converged root to diff. 0.000052 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.901740069480397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1355 % Double Excitation Contribution (+/-): 8.7332 % / 88.1313 % ||T1||/||T2|| : 0.1799 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 | | 0.107816 | | 2 1 | 2 2 | 9 | | -0.046634 | | 6 5 | 1 1 | 31 | | -0.126750 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.610679 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.284920 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.668316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.035415 Printed all double excitations greater than 0.196840 ******************************************************************************* -------------------------- 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= 0.497921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3086014796 8.3974734278 2 0.3677229636 10.0062508441 3 0.4135081121 11.2521281132 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.886217113934421 @@ 3 2 -108.827095629930795 @@ 3 3 -108.781310481353017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.1562 % Double Excitation Contribution : 87.8438 % ||T1||/||T2|| : 0.3720 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 | | 0.335614 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.211534 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.684316 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.558030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.069731 Printed all double excitations greater than 0.187450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0417 % Double Excitation Contribution : 99.9583 % ||T1||/||T2|| : 0.0204 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 | | -0.011120 | | 1 3 | 8 1 | 25 | | -0.005607 | | 3 1 | 5 2 | 12 | | 0.009684 | | 4 2 | 1 1 | 15 | | 0.011120 | | 4 2 | 2 1 | 16 | | 0.005607 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.490324 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.490324 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.490324 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.490324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.004084 Printed all double excitations greater than 0.199958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1465 % Double Excitation Contribution : 96.8535 % ||T1||/||T2|| : 0.1802 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 | | 0.039627 | | 7 5 | 1 1 | 31 | | 0.166237 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.397584 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.266632 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.821902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.035477 Printed all double excitations greater than 0.196828 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= 0.413508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312365 8.499886 2 0.371494 10.108875 3 0.417254 11.354056 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= 0.417254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312208 8.495610 2 0.371333 10.104477 3 0.417095 11.349723 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= 0.417095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312215 8.495804 2 0.371340 10.104665 3 0.417101 11.349905 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.777717248367736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6225 % Double Excitation Contribution : 87.3775 % ||T1||/||T2|| : 0.3801 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 | | 0.342158 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.210729 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.683101 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.555833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.071056 Printed all double excitations greater than 0.186952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0421 % Double Excitation Contribution : 99.9579 % ||T1||/||T2|| : 0.0205 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 | | -0.011196 | | 1 3 | 8 1 | 25 | | -0.005635 | | 3 1 | 5 2 | 12 | | 0.009693 | | 4 2 | 1 1 | 15 | | 0.011196 | | 4 2 | 2 1 | 16 | | 0.005635 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.490182 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.490182 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.490182 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.490182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.004104 Printed all double excitations greater than 0.199958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4031 % Double Excitation Contribution : 96.5969 % ||T1||/||T2|| : 0.1877 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 | | 0.039860 | | 7 5 | 1 1 | 31 | | 0.173421 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.392446 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.270555 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.821206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.036895 Printed all double excitations greater than 0.196567 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= 0.371340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314131 8.547953 2 0.373277 10.157396 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= 0.373277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314054 8.545850 2 0.373197 10.155196 Converged root to diff. 0.000081 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.821622003690294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.8648 % Double Excitation Contribution : 87.1352 % ||T1||/||T2|| : 0.3842 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 | | 0.345513 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.210332 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.682442 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.554698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.071735 Printed all double excitations greater than 0.186692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0424 % Double Excitation Contribution : 99.9576 % ||T1||/||T2|| : 0.0206 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 | | -0.011243 | | 1 3 | 8 1 | 25 | | -0.005648 | | 3 1 | 5 2 | 12 | | 0.009699 | | 4 2 | 1 1 | 15 | | 0.011243 | | 4 2 | 2 1 | 16 | | 0.005648 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.490109 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.490109 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.490109 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.490109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.004116 Printed all double excitations greater than 0.199958 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316428 8.610433 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.316428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316336 8.607937 Converged root to diff. 0.000092 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.878482711417689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1715 % Double Excitation Contribution : 86.8285 % ||T1||/||T2|| : 0.3895 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 | | 0.349712 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.209829 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.681682 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.553180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.072585 Printed all double excitations greater than 0.186364 ******************************************************************************* -------------------------- 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= 0.445671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2864152425 7.7937552068 2 0.3170630827 8.6277253613 3 0.3843270504 10.4580710297 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.908403351001525 @@ 3 2 -108.877755510816073 @@ 3 3 -108.810491543124243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2293 % Double Excitation Contribution (+/-): 8.7996 % / 87.9711 % ||T1||/||T2|| : 0.1827 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 | | -0.105537 | | 3 1 | 2 2 | 9 | | 0.046488 | | 7 5 | 1 1 | 31 | | 0.132499 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.610561 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.285992 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.667341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.035940 Printed all double excitations greater than 0.196744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.3111 % Double Excitation Contribution (+/-): 22.1131 % / 40.5758 % ||T1||/||T2|| : 0.7715 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 | | 0.602945 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.505535 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.190365 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.460487 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.298357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.122166 Printed all double excitations greater than 0.158353 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.6810 % Double Excitation Contribution (+/-): 4.6709 % / 47.6481 % ||T1||/||T2|| : 0.9546 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 | | 0.676917 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.153975 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.348038 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.207845 | | 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.547035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.138103 Printed all double excitations greater than 0.144664 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= 0.384327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289203 7.869619 2 0.319975 8.706971 3 0.386591 10.519687 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= 0.386591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289103 7.866897 2 0.319881 8.704401 3 0.386530 10.518029 Converged root to diff. 0.000061 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.808288128643397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1907 % Double Excitation Contribution (+/-): 8.7687 % / 88.0406 % ||T1||/||T2|| : 0.1815 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 | | -0.106473 | | 3 1 | 2 2 | 9 | | 0.046542 | | 7 5 | 1 1 | 31 | | 0.130173 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.610575 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.285495 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.667805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.035725 Printed all double excitations greater than 0.196783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.8998 % Double Excitation Contribution (+/-): 21.4591 % / 39.6412 % ||T1||/||T2|| : 0.7979 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 | | 0.615633 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.499899 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.191957 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.453545 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.291545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.124739 Printed all double excitations greater than 0.156333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.7082 % Double Excitation Contribution (+/-): 5.3087 % / 38.9831 % ||T1||/||T2|| : 1.1215 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 | | 0.733056 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.148946 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.319195 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.222439 | | 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.486325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.149276 Printed all double excitations greater than 0.133104 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= 0.319881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291973 7.944983 2 0.322829 8.784616 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= 0.322829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291850 7.941637 2 0.322705 8.781242 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= 0.322705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291855 7.941779 2 0.322708 8.781336 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.872110422039555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1513 % Double Excitation Contribution (+/-): 8.7419 % / 88.1068 % ||T1||/||T2|| : 0.1804 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 | | -0.107386 | | 3 1 | 2 2 | 9 | | 0.046600 | | 7 5 | 1 1 | 31 | | 0.127786 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.610639 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.285061 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.668192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.035504 Printed all double excitations greater than 0.196824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.5647 % Double Excitation Contribution (+/-): 20.7697 % / 38.6656 % ||T1||/||T2|| : 0.8261 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 | | 0.628655 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.493751 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.193795 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.446116 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.284478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.127381 Printed all double excitations greater than 0.154189 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293131 7.976497 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293079 7.975074 Converged root to diff. 0.000052 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.901740009287451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1337 % Double Excitation Contribution (+/-): 8.7365 % / 88.1298 % ||T1||/||T2|| : 0.1799 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 | | -0.107820 | | 3 1 | 2 2 | 9 | | 0.046632 | | 7 5 | 1 1 | 31 | | 0.126675 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.610704 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.284977 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.668281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.035404 Printed all double excitations greater than 0.196841 ******************************************************************************* -------------------------- 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= 0.454230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3120009011 8.4899763936 2 0.3716685903 10.1136168089 3 0.3849132061 10.4740211393 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.882817692387988 @@ 4 2 -108.823150003207076 @@ 4 3 -108.809905387363159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0185 % Double Excitation Contribution : 99.9815 % ||T1||/||T2|| : 0.0136 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 | | -0.009630 | | 3 2 | 5 1 | 11 | | 0.009630 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.491895 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.491895 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.491895 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.491895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.002724 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1883 % Double Excitation Contribution : 99.8117 % ||T1||/||T2|| : 0.0434 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 | | 0.026371 | | 2 3 | 2 1 | 15 | | -0.011899 | | 3 2 | 1 1 | 7 | | 0.026371 | | 3 2 | 2 1 | 8 | | -0.011899 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.261339 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.220745 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.626629 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.220745 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.626629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.008679 Printed all double excitations greater than 0.199812 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6894 % Double Excitation Contribution : 98.3106 % ||T1||/||T2|| : 0.1311 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 | | 0.084168 | | 2 3 | 2 1 | 15 | | -0.033948 | | 3 2 | 1 1 | 7 | | 0.084168 | | 3 2 | 2 1 | 8 | | -0.033948 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.238761 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.642075 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.642075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.025995 Printed all double excitations greater than 0.198303 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= 0.384913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314060 8.546014 2 0.374520 10.191208 3 0.387084 10.533104 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= 0.387084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313997 8.544292 2 0.374434 10.188863 3 0.387018 10.531304 Converged root to diff. 0.000066 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.807800293159204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0186 % Double Excitation Contribution : 99.9814 % ||T1||/||T2|| : 0.0136 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 | | -0.009640 | | 3 2 | 5 1 | 11 | | 0.009640 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.491881 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.491881 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.491881 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.491881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.002727 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1909 % Double Excitation Contribution : 99.8091 % ||T1||/||T2|| : 0.0437 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 | | 0.026662 | | 2 3 | 2 1 | 15 | | -0.011874 | | 3 2 | 1 1 | 7 | | 0.026662 | | 3 2 | 2 1 | 8 | | -0.011874 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.252487 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.225187 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.626969 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.225187 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.626969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.008737 Printed all double excitations greater than 0.199809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7531 % Double Excitation Contribution : 98.2469 % ||T1||/||T2|| : 0.1336 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 | | 0.085854 | | 2 3 | 2 1 | 15 | | -0.034363 | | 3 2 | 1 1 | 7 | | 0.085854 | | 3 2 | 2 1 | 8 | | -0.034363 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.236983 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.640990 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.640990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.026481 Printed all double excitations greater than 0.198239 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= 0.374434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314363 8.554252 2 0.374934 10.202467 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= 0.374934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314349 8.553859 2 0.374914 10.201933 Converged root to diff. 0.000020 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.819904433607832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0186 % Double Excitation Contribution : 99.9814 % ||T1||/||T2|| : 0.0136 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 | | -0.009639 | | 3 2 | 5 1 | 11 | | 0.009639 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.491879 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.491879 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.491879 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.491879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.002726 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1923 % Double Excitation Contribution : 99.8077 % ||T1||/||T2|| : 0.0439 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 | | 0.026794 | | 2 3 | 2 1 | 15 | | -0.011897 | | 3 2 | 1 1 | 7 | | 0.026794 | | 3 2 | 2 1 | 8 | | -0.011897 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.251381 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.225303 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.627146 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.225303 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.627146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.008772 Printed all double excitations greater than 0.199808 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316057 8.600354 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.316057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316010 8.599063 Converged root to diff. 0.000047 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.878808816131155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0186 % Double Excitation Contribution : 99.9814 % ||T1||/||T2|| : 0.0136 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 | | -0.009647 | | 3 2 | 5 1 | 11 | | 0.009647 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.491868 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.491868 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.491868 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.491868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.002729 Printed all double excitations greater than 0.199981 ******************************************************************************* -------------------------- 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= 0.473283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2427251929 6.6048884815 2 0.2949264856 8.0253579137 3 0.3952250893 10.7546217554 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.952093400583848 @@ 4 2 -108.899892107872006 @@ 4 3 -108.799593504146202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2082 % Double Excitation Contribution (+/-): 0.0632 % / 99.7286 % ||T1||/||T2|| : 0.0457 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 | | 0.029449 | | 2 3 | 5 1 | 18 | | 0.009451 | | 3 2 | 1 1 | 7 | | 0.029449 | | 3 2 | 5 1 | 11 | | 0.009451 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.486458 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.489808 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.486458 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.489808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.009127 Printed all double excitations greater than 0.199792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6014 % Double Excitation Contribution (+/-): 0.1927 % / 99.2059 % ||T1||/||T2|| : 0.0778 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 | | -0.052337 | | 3 2 | 1 1 | 7 | | 0.052337 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.467892 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.500512 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.467892 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.500512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.015510 Printed all double excitations greater than 0.199398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8341 % Double Excitation Contribution (+/-): 6.3602 % / 90.8057 % ||T1||/||T2|| : 0.1708 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 | | 0.106956 | | 2 3 | 2 1 | 15 | | -0.048872 | | 3 2 | 1 1 | 7 | | -0.106956 | | 3 2 | 2 1 | 8 | | 0.048872 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.579807 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.394674 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.300231 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.394674 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.300231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9250 Printed all single excitations greater than 0.033670 Printed all double excitations greater than 0.197145 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= 0.395225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245261 6.673899 2 0.297896 8.106154 3 0.398505 10.843877 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= 0.398505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245157 6.671060 2 0.297776 8.102903 3 0.398373 10.840291 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= 0.398373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245161 6.671174 2 0.297781 8.103035 3 0.398378 10.840426 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.796440249776680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2082 % Double Excitation Contribution (+/-): 0.0631 % / 99.7287 % ||T1||/||T2|| : 0.0457 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 | | 0.029440 | | 2 3 | 5 1 | 18 | | 0.009454 | | 3 2 | 1 1 | 7 | | 0.029440 | | 3 2 | 5 1 | 11 | | 0.009454 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.486542 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.489703 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.486542 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.489703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.009126 Printed all double excitations greater than 0.199792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6070 % Double Excitation Contribution (+/-): 0.1890 % / 99.2039 % ||T1||/||T2|| : 0.0782 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 | | -0.052569 | | 3 2 | 1 1 | 7 | | 0.052569 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.469331 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.499568 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.469331 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.499568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.015582 Printed all double excitations greater than 0.199392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0420 % Double Excitation Contribution (+/-): 6.4939 % / 90.4640 % ||T1||/||T2|| : 0.1771 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 | | 0.111147 | | 2 3 | 2 1 | 15 | | -0.050000 | | 3 2 | 1 1 | 7 | | -0.111147 | | 3 2 | 2 1 | 8 | | 0.050000 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.566303 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.396138 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.307734 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.396138 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.307734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9239 Printed all single excitations greater than 0.034883 Printed all double excitations greater than 0.196934 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= 0.297781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248232 6.754733 2 0.301340 8.199884 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= 0.301340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248128 6.751900 2 0.301219 8.196587 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= 0.301219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248131 6.751998 2 0.301223 8.196698 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.893595471096830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2087 % Double Excitation Contribution (+/-): 0.0631 % / 99.7283 % ||T1||/||T2|| : 0.0457 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 | | 0.029468 | | 2 3 | 5 1 | 18 | | 0.009473 | | 3 2 | 1 1 | 7 | | 0.029468 | | 3 2 | 5 1 | 11 | | 0.009473 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.486728 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.489488 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.486728 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.489488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.009136 Printed all double excitations greater than 0.199791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6139 % Double Excitation Contribution (+/-): 0.1849 % / 99.2012 % ||T1||/||T2|| : 0.0786 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 | | -0.052851 | | 3 2 | 1 1 | 7 | | 0.052851 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.471064 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.498373 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.471064 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.498373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.015670 Printed all double excitations greater than 0.199385 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249671 6.793904 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249627 6.792704 Converged root to diff. 0.000044 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.945191307391937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2088 % Double Excitation Contribution (+/-): 0.0631 % / 99.7282 % ||T1||/||T2|| : 0.0457 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 | | 0.029473 | | 2 3 | 5 1 | 18 | | 0.009479 | | 3 2 | 1 1 | 7 | | 0.029473 | | 3 2 | 5 1 | 11 | | 0.009479 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.486786 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.489416 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.486786 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.489416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.009138 Printed all double excitations greater than 0.199791 ******************************************************************************* -------------------------- 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= 0.587779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1655969108 4.5061211643 2 0.2257748804 6.1436470161 3 0.5032051905 13.6929097743 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.029221682665536 @@ 5 2 -108.969043713065204 @@ 5 3 -108.691613403015609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0830 % Double Excitation Contribution : 3.9170 % ||T1||/||T2|| : 4.9527 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 | | 0.690451 | | 7 3 | 1 1 | 37 | | -0.690451 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.047668 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.069224 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.047668 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.069224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196044 Printed all double excitations greater than 0.039583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5896 % Double Excitation Contribution : 3.4104 % ||T1||/||T2|| : 5.3219 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 | | 0.354747 | | 6 2 | 1 1 | 29 | | -0.631480 | | 7 3 | 1 1 | 37 | | -0.631480 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.039449 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.039449 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061253 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196560 Printed all double excitations greater than 0.036934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0063 % Double Excitation Contribution : 7.9937 % ||T1||/||T2|| : 3.3926 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 | | 0.874579 | | 6 2 | 1 1 | 29 | | 0.208605 | | 7 3 | 1 1 | 37 | | 0.208605 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.091129 | | 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.067973 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.084254 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.084254 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.077044 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.077044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.191840 Printed all double excitations greater than 0.056546 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= 0.503205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169866 4.622295 2 0.238594 6.492464 3 0.508241 13.829936 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= 0.508241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169632 4.615922 2 0.237905 6.473725 3 0.507957 13.822212 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= 0.507957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169645 4.616271 2 0.237941 6.474691 3 0.507972 13.822608 Converged root to diff. -0.000015 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.686847070067557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0436 % Double Excitation Contribution : 3.9564 % ||T1||/||T2|| : 4.9270 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 | | 0.690210 | | 7 3 | 1 1 | 37 | | -0.690210 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.047432 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.068930 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.047432 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.068930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196004 Printed all double excitations greater than 0.039781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5164 % Double Excitation Contribution : 3.4836 % ||T1||/||T2|| : 5.2636 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 | | 0.377935 | | 6 2 | 1 1 | 29 | | -0.623850 | | 7 3 | 1 1 | 37 | | -0.623850 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.040168 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.040168 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061053 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.196486 Printed all double excitations greater than 0.037329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0318 % Double Excitation Contribution : 7.9682 % ||T1||/||T2|| : 3.3985 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 | | 0.867235 | | 6 2 | 1 1 | 29 | | 0.219549 | | 7 3 | 1 1 | 37 | | 0.219549 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.090477 | | 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.067723 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.084369 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.084369 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.077346 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.077346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.191866 Printed all double excitations greater than 0.056456 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= 0.237941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180123 4.901397 2 0.265726 7.230782 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= 0.265726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179218 4.876779 2 0.263531 7.171047 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= 0.263531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179291 4.878756 2 0.263712 7.175955 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= 0.263712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179285 4.878601 2 0.263699 7.175604 Converged root to diff. 0.000013 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.931119972314718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9506 % Double Excitation Contribution : 4.0494 % ||T1||/||T2|| : 4.8678 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 | | 0.689633 | | 7 3 | 1 1 | 37 | | -0.689633 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.043117 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.043117 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.046788 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.068114 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.046788 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.068114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.195909 Printed all double excitations greater than 0.040246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3240 % Double Excitation Contribution : 3.6760 % ||T1||/||T2|| : 5.1189 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 | | 0.431615 | | 6 2 | 1 1 | 29 | | -0.604105 | | 7 3 | 1 1 | 37 | | -0.604105 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.041820 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.041820 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.060150 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.060150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.196290 Printed all double excitations greater than 0.038346 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181929 4.950533 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181851 4.948429 Converged root to diff. 0.000077 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.012967178160579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9268 % Double Excitation Contribution : 4.0732 % ||T1||/||T2|| : 4.8529 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 | | 0.689479 | | 7 3 | 1 1 | 37 | | -0.689479 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.044348 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.044348 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.046586 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.067865 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.046586 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.067865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.195885 Printed all double excitations greater than 0.040364 ******************************************************************************* -------------------------- 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= 0.356185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0650891234 1.7711651446 2 0.1159309040 3.1546403699 3 0.3487373107 9.4896249511 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.129729470091547 @@ 5 2 -109.078887689508392 @@ 5 3 -108.846081282739689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3592 % Double Excitation Contribution (+/-): 0.1535 % / 0.4873 % ||T1||/||T2|| : 12.4523 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 | | 0.695571 | | 7 3 | 1 1 | 37 | | 0.695571 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005499 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005499 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.006186 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006046 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006598 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004431 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.006186 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006046 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006598 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004431 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009002 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004380 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003708 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003722 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004495 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004800 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003441 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003594 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004821 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004924 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010789 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.003441 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003722 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003594 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004821 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004924 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004143 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003489 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004950 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009002 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.006877 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009557 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004376 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010789 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004495 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004800 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004380 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003708 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004193 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004193 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007988 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004116 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005069 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005069 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004942 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012472 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.005071 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003585 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004215 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012472 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004215 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003836 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004512 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003622 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003825 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004121 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.004656 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005112 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004354 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003265 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006832 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004315 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012891 | | 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003353 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015856 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004191 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012891 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003265 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008307 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004315 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004545 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003798 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007988 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012472 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003825 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004121 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005069 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004942 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004215 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004116 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012472 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005071 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003585 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004215 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004512 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003622 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003836 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005069 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003265 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012891 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.004656 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006832 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005112 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004354 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003265 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008307 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004315 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015856 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012891 | | 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003353 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004315 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004191 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004545 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003798 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004950 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.006877 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009557 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004376 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004143 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.003202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3435 % Double Excitation Contribution (+/-): 0.1019 % / 0.5545 % ||T1||/||T2|| : 12.3016 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 | | -0.699292 | | 7 3 | 1 1 | 37 | | 0.699292 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.005105 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005105 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.005778 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.005593 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006737 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004154 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.005778 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005593 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006737 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004154 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010933 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.010381 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003890 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.004868 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003294 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003687 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012975 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005228 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004389 | | 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004074 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.004345 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003398 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004350 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005282 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.009474 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004805 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.004088 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003687 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003398 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004350 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005282 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004074 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004805 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.004088 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006136 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.010933 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003767 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.010381 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.003890 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012975 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005228 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.009474 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004389 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004345 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004868 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003294 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003766 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003766 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.007441 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003950 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.004318 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004218 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012448 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.005060 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003554 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004247 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.004040 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | 0.003430 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.003675 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003694 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003940 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.003857 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.003832 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.004001 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003323 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.006319 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004063 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004300 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012653 | | 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | 0.003343 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005542 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005069 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.015674 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004089 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003250 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003528 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004199 | | 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.003489 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.004331 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003740 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007441 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003940 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003857 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004318 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004218 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003950 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012448 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005060 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003554 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004247 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003675 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003694 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.004040 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | -0.003430 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003528 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004199 | | 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.003489 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006319 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003832 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004001 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003323 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004063 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005542 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004300 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005069 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015674 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003250 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012653 | | 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003343 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004089 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004331 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003740 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005811 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006661 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.007701 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004837 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.005562 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007386 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003587 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005811 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006661 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006136 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.007701 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003767 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003587 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004837 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.005562 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.003241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6205 % Double Excitation Contribution (+/-): 0.2051 % / 1.1745 % ||T1||/||T2|| : 8.4550 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 | | 0.946346 | | 5 1 | 2 2 | 16 | | -0.258733 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.037159 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.037159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198616 Printed all double excitations greater than 0.023491 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= 0.348737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065150 1.772811 2 0.116123 3.159878 3 0.348812 9.491665 Converged root to diff. -0.000075 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.846006326578419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3592 % Double Excitation Contribution (+/-): 0.1535 % / 0.4873 % ||T1||/||T2|| : 12.4522 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 | | 0.695568 | | 7 3 | 1 1 | 37 | | 0.695568 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005500 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005500 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.006186 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006047 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006598 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004431 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.006186 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006047 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006598 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004431 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009002 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004382 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003708 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003722 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004495 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004800 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003442 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003594 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004821 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004923 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010789 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.003442 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003722 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003594 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004821 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004923 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004143 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003489 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004950 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009002 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.006877 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009557 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004375 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010789 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004495 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004800 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004382 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003708 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004193 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004193 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007988 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004116 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005069 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005069 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004942 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012472 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.005071 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003585 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004215 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012472 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004215 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003836 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004512 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003622 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003825 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004121 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.004656 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005113 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004354 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003265 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006832 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004315 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012891 | | 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003353 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015857 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004191 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012891 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003265 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008307 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004315 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004545 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003797 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007988 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012472 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003825 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004121 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005069 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004942 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004215 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004116 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012472 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005071 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003585 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004215 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004512 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003622 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003836 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005069 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003265 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012891 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.004656 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006832 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005113 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004354 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003265 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008307 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004315 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015857 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012891 | | 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003353 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004315 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004191 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004545 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003797 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004950 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.006877 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009557 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004375 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004143 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.003202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3434 % Double Excitation Contribution (+/-): 0.1019 % / 0.5547 % ||T1||/||T2|| : 12.3008 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 | | -0.699286 | | 7 3 | 1 1 | 37 | | 0.699286 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.005106 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005106 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.005784 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.005598 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006738 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004157 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.005784 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005598 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006738 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004157 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010969 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.010402 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003901 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.004869 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003294 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003687 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012975 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005228 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004384 | | 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004073 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.004345 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003396 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004350 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005281 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.009464 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004805 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.004087 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003687 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003396 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004350 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005281 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004073 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004805 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.004087 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006129 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.010969 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003766 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.010402 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.003901 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012975 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005228 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.009464 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004384 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004345 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004869 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003294 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003766 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003766 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.007441 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003949 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.004317 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004218 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012446 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.005059 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003554 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004248 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.004040 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | 0.003429 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.003675 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003692 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003938 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.003856 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.003834 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.004003 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003323 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.006322 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004062 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004300 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012651 | | 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | 0.003343 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005541 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005060 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.015663 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004087 | | 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003247 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003527 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004198 | | 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.003488 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.004333 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003739 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007441 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003938 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003856 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004317 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004218 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003949 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012446 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005059 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003554 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004248 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003675 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003692 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.004040 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | -0.003429 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003527 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004198 | | 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.003488 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006322 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003834 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004003 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003323 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004062 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005541 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004300 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005060 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015663 | | 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003247 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012651 | | 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003343 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004087 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004333 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003739 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005811 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006660 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.007695 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004836 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.005561 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007385 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003585 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005811 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006660 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006129 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.007695 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003766 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003585 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004836 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.005561 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.003241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6205 % Double Excitation Contribution (+/-): 0.2051 % / 1.1745 % ||T1||/||T2|| : 8.4551 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 | | 0.946344 | | 5 1 | 2 2 | 16 | | -0.258732 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.037159 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.037159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198616 Printed all double excitations greater than 0.023491 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= 0.116123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066999 1.823133 2 0.121285 3.300339 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= 0.121285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066967 1.822255 2 0.121190 3.297737 Converged root to diff. 0.000096 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.073628989708510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3640 % Double Excitation Contribution (+/-): 0.1527 % / 0.4833 % ||T1||/||T2|| : 12.4991 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 | | 0.695330 | | 7 3 | 1 1 | 37 | | 0.695330 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005554 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005554 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.006246 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006079 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006623 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004453 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.006246 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006079 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006623 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004453 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008869 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004110 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003619 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003713 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004480 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004805 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003342 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003569 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004784 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004881 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010680 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.003342 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003713 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003569 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004784 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004881 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004107 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003474 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005053 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008869 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.006949 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009435 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004336 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010680 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004480 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004805 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004110 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003619 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004228 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004228 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007984 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004086 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005069 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005069 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004951 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012431 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.005057 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003578 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004210 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012431 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004210 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003825 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004480 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003584 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003806 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004076 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.004677 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005102 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004350 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003260 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006839 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004312 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012855 | | 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003350 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015661 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004154 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012855 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003260 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008280 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004312 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004545 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003799 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007984 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012431 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003806 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004076 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005069 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004951 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004210 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004086 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012431 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005057 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003578 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004210 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004480 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003584 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003825 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005069 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003260 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012855 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.004677 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006839 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005102 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004350 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003260 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008280 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004312 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015661 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012855 | | 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003350 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004312 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004154 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004545 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003799 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005053 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.006949 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009435 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004336 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004107 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.003190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3403 % Double Excitation Contribution (+/-): 0.1002 % / 0.5595 % ||T1||/||T2|| : 12.2713 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 | | -0.699094 | | 7 3 | 1 1 | 37 | | 0.699094 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.005166 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005166 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.005907 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.005670 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006787 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004193 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.005907 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005670 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006787 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004193 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.011831 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.010938 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004157 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.004556 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003679 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012945 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005203 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004361 | | 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004051 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.004349 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003375 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004321 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005250 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.009342 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004780 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.004069 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003679 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003375 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004321 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005250 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004051 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004780 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.004069 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.005864 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.011831 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003672 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.010938 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004157 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012945 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005203 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.009342 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004361 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004349 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004556 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003799 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003799 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.007446 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003936 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.004313 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004219 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012416 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.005055 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003556 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004246 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.004040 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | 0.003419 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.003668 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003655 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003945 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.003837 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.003853 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.004019 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003324 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.006383 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004058 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004299 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012616 | | 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | 0.003350 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005564 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.004657 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.015569 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004072 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003533 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004197 | | 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.003478 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.004337 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003743 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007446 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003945 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003837 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004313 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004219 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003936 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012416 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005055 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003556 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004246 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003668 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003655 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.004040 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | -0.003419 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003533 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004197 | | 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.003478 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006383 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003853 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004019 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003324 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004058 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005564 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004299 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004657 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015569 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012616 | | 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003350 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004072 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004337 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003743 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005804 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006651 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.007638 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004828 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.005551 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007372 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003553 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005804 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006651 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005864 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.007638 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003672 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003553 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004828 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.005551 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.003249 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.066967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067331 1.832157 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.067331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067328 1.832099 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.127490205476406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3648 % Double Excitation Contribution (+/-): 0.1525 % / 0.4827 % ||T1||/||T2|| : 12.5073 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 | | 0.695286 | | 7 3 | 1 1 | 37 | | 0.695286 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005566 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005566 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.006260 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006087 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006629 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004458 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.006260 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006087 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006629 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004458 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008846 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004068 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003603 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003711 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004474 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004806 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003325 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003566 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004776 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004872 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010661 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.003325 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003711 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003566 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004776 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004872 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004101 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003472 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005072 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008846 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.006960 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009409 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004328 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010661 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004474 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004806 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004068 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003603 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004237 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004237 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007983 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004079 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005068 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005068 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004952 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012423 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.005054 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003576 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004209 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012423 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004209 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003824 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004475 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003577 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003803 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004068 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.004681 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005101 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004347 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003260 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006839 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004311 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012847 | | 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003350 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015627 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004148 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012847 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003260 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008275 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004311 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004546 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003798 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007983 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012423 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003803 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004068 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005068 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004952 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004209 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004079 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012423 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005054 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003576 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004209 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004475 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003577 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003824 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005068 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003260 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012847 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.004681 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006839 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005101 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004347 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003260 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008275 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004311 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015627 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012847 | | 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003350 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004311 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004148 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004546 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003798 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005072 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.006960 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009409 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004328 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004101 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199364 Printed all double excitations greater than 0.003188 ******************************************************************************* -------------------------- 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= 0.618109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1822433850 4.9590947683 2 0.3798610310 10.3365444613 3 0.5490392595 14.9401182356 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.012575208511606 @@ 6 2 -108.814957562473722 @@ 6 3 -108.645779334022833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2142 % Double Excitation Contribution : 5.7858 % ||T1||/||T2|| : 4.0353 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 | | 0.964703 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072983 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.124486 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.071959 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.055213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.194128 Printed all double excitations greater than 0.048107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3057 % Double Excitation Contribution : 4.6943 % ||T1||/||T2|| : 4.5058 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 | | 0.947255 | | 5 2 | 2 1 | 18 | | -0.195992 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.049142 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.090400 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.044867 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.044633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195249 Printed all double excitations greater than 0.043333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.6208 % Double Excitation Contribution : 65.3792 % ||T1||/||T2|| : 0.7277 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 | | -0.554613 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.603330 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.235409 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.411218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.117679 Printed all double excitations greater than 0.161715 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= 0.549039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184311 5.015361 2 0.382257 10.401741 3 0.552607 15.037211 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= 0.552607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184211 5.012648 2 0.382141 10.398576 3 0.552435 15.032510 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= 0.552435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184216 5.012775 2 0.382146 10.398725 3 0.552444 15.032767 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.642374545617926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1810 % Double Excitation Contribution : 5.8190 % ||T1||/||T2|| : 4.0231 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 | | 0.964460 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072792 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.125397 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.072597 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.055390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.194094 Printed all double excitations greater than 0.048245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3317 % Double Excitation Contribution : 4.6683 % ||T1||/||T2|| : 4.5190 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 | | 0.947097 | | 5 2 | 2 1 | 18 | | -0.196988 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.048912 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.089322 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.044457 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.044622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195276 Printed all double excitations greater than 0.043213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.2703 % Double Excitation Contribution : 64.7297 % ||T1||/||T2|| : 0.7382 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 | | -0.560010 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.599558 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.232107 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.410558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.118778 Printed all double excitations greater than 0.160910 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= 0.382146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188436 5.127592 2 0.387125 10.534205 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= 0.387125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188327 5.124648 2 0.386996 10.530705 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= 0.386996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188330 5.124721 2 0.387000 10.530793 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.807819053814100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1271 % Double Excitation Contribution : 5.8729 % ||T1||/||T2|| : 4.0034 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 | | 0.964030 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072317 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.127014 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.073670 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.055699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.194038 Printed all double excitations greater than 0.048468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3859 % Double Excitation Contribution : 4.6141 % ||T1||/||T2|| : 4.5467 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 | | 0.946769 | | 5 2 | 2 1 | 18 | | -0.199073 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.048402 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.087059 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.043578 | | 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.044507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195331 Printed all double excitations greater than 0.042961 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192159 5.228922 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192097 5.227227 Converged root to diff. 0.000062 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.002721526544434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1007 % Double Excitation Contribution : 5.8993 % ||T1||/||T2|| : 3.9939 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 | | 0.963747 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.071770 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.128072 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.074331 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.055872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.194011 Printed all double excitations greater than 0.048577 ******************************************************************************* -------------------------- 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= 0.624824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1417162636 3.8562956978 2 0.3377102094 9.1895622608 3 0.5390889364 14.6693561725 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.053102329878442 @@ 6 2 -108.857108384040728 @@ 6 3 -108.655729657058643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7053 % Double Excitation Contribution (+/-): 0.2208 % / 1.0739 % ||T1||/||T2|| : 8.7314 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 | | 0.984879 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025284 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.044774 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198701 Printed all double excitations greater than 0.022757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9570 % Double Excitation Contribution (+/-): 0.1258 % / 0.9172 % ||T1||/||T2|| : 9.7405 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 | | 0.957263 | | 5 2 | 2 1 | 18 | | -0.221513 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.023655 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.032749 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.021502 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.021230 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.022744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9913 % Double Excitation Contribution (+/-): 12.0436 % / 70.9651 % ||T1||/||T2|| : 0.4524 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 | | -0.127268 | | 6 1 | 1 1 | 1 | | 0.375175 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.566001 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.324762 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.570045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.082441 Printed all double excitations greater than 0.182218 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= 0.539089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144100 3.921168 2 0.340252 9.258717 3 0.544195 14.808303 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= 0.544195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143975 3.917762 2 0.340111 9.254901 3 0.543911 14.800558 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= 0.543911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143982 3.917953 2 0.340119 9.255104 3 0.543926 14.800979 Converged root to diff. -0.000015 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.650892605789053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7016 % Double Excitation Contribution (+/-): 0.2192 % / 1.0792 % ||T1||/||T2|| : 8.7187 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 | | 0.984732 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025063 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.023282 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.045064 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198697 Printed all double excitations greater than 0.022790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9634 % Double Excitation Contribution (+/-): 0.1253 % / 0.9113 % ||T1||/||T2|| : 9.7707 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 | | 0.956901 | | 5 2 | 2 1 | 18 | | -0.222794 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.023485 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.032346 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.021337 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.021018 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.022656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.6859 % Double Excitation Contribution (+/-): 11.5265 % / 69.7876 % ||T1||/||T2|| : 0.4794 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 | | -0.128086 | | 6 1 | 1 1 | 1 | | 0.397029 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.555374 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.317709 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.571518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.086454 Printed all double excitations greater than 0.180349 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= 0.340119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148483 4.040438 2 0.345046 9.389189 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= 0.345046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148395 4.038038 2 0.344949 9.386536 Converged root to diff. 0.000097 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.849869714540446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6975 % Double Excitation Contribution (+/-): 0.2155 % / 1.0870 % ||T1||/||T2|| : 8.7049 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 | | 0.984457 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024589 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.024540 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.045515 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198693 Printed all double excitations greater than 0.022825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9770 % Double Excitation Contribution (+/-): 0.1245 % / 0.8986 % ||T1||/||T2|| : 9.8361 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 | | 0.956160 | | 5 2 | 2 1 | 18 | | -0.225330 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.023119 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.031514 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.020994 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.020557 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.022339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020229 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151699 4.127928 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.151699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151653 4.126683 Converged root to diff. 0.000046 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.043165782833640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6986 % Double Excitation Contribution (+/-): 0.2123 % / 1.0892 % ||T1||/||T2|| : 8.7085 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 | | 0.984272 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024237 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.025330 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.045695 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198694 Printed all double excitations greater than 0.022816 ******************************************************************************* -------------------------- 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= 0.618109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1822433850 4.9590947683 2 0.3798610310 10.3365444613 3 0.5490392595 14.9401182356 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.012575208511606 @@ 7 2 -108.814957562473708 @@ 7 3 -108.645779334022833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2142 % Double Excitation Contribution : 5.7858 % ||T1||/||T2|| : 4.0353 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 | | 0.964703 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072983 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.071959 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.124486 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.055213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.194128 Printed all double excitations greater than 0.048107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3057 % Double Excitation Contribution : 4.6943 % ||T1||/||T2|| : 4.5058 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 | | 0.947255 | | 5 3 | 2 1 | 21 | | -0.195992 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.049142 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.090400 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.044867 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.044633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195249 Printed all double excitations greater than 0.043333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.6208 % Double Excitation Contribution : 65.3792 % ||T1||/||T2|| : 0.7277 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 | | -0.554613 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.235409 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.603330 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.411218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.117679 Printed all double excitations greater than 0.161715 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= 0.549039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184311 5.015361 2 0.382257 10.401741 3 0.552607 15.037211 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= 0.552607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184211 5.012648 2 0.382141 10.398576 3 0.552435 15.032510 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= 0.552435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184216 5.012775 2 0.382146 10.398725 3 0.552444 15.032767 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.642374545617926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1810 % Double Excitation Contribution : 5.8190 % ||T1||/||T2|| : 4.0231 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 | | 0.964460 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072792 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.072597 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.125397 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.055390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.194094 Printed all double excitations greater than 0.048245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3317 % Double Excitation Contribution : 4.6683 % ||T1||/||T2|| : 4.5190 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 | | 0.947097 | | 5 3 | 2 1 | 21 | | -0.196988 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.048912 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.089322 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.044457 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.044622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195276 Printed all double excitations greater than 0.043213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.2703 % Double Excitation Contribution : 64.7297 % ||T1||/||T2|| : 0.7382 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 | | -0.560010 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.232107 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.599558 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.410558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.118778 Printed all double excitations greater than 0.160910 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= 0.382146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188436 5.127592 2 0.387125 10.534205 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= 0.387125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188327 5.124648 2 0.386996 10.530705 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= 0.386996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188330 5.124721 2 0.387000 10.530793 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.807819053814086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1271 % Double Excitation Contribution : 5.8729 % ||T1||/||T2|| : 4.0034 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 | | 0.964030 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072317 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.073670 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.127014 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.055699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.194038 Printed all double excitations greater than 0.048468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3859 % Double Excitation Contribution : 4.6141 % ||T1||/||T2|| : 4.5467 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 | | 0.946769 | | 5 3 | 2 1 | 21 | | -0.199073 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.048402 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.087059 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.043578 | | 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.044507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195331 Printed all double excitations greater than 0.042961 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192159 5.228922 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192097 5.227227 Converged root to diff. 0.000062 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.002721526544434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1007 % Double Excitation Contribution : 5.8993 % ||T1||/||T2|| : 3.9939 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 | | 0.963747 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.071770 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.074331 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.128072 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.055872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.194011 Printed all double excitations greater than 0.048577 ******************************************************************************* -------------------------- 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= 0.624824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1417162636 3.8562956978 2 0.3377102094 9.1895622608 3 0.5390889364 14.6693561725 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.053102329878456 @@ 7 2 -108.857108384040728 @@ 7 3 -108.655729657058643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7053 % Double Excitation Contribution (+/-): 0.2208 % / 1.0739 % ||T1||/||T2|| : 8.7314 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 | | 0.984879 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025284 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.044774 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198701 Printed all double excitations greater than 0.022757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9570 % Double Excitation Contribution (+/-): 0.1258 % / 0.9172 % ||T1||/||T2|| : 9.7405 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 | | 0.957263 | | 5 3 | 2 1 | 21 | | -0.221513 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.023655 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.032749 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.021502 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.021230 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.022744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9913 % Double Excitation Contribution (+/-): 12.0436 % / 70.9651 % ||T1||/||T2|| : 0.4524 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 | | -0.127268 | | 7 1 | 1 1 | 1 | | 0.375175 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.324762 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.566001 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.570045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.082441 Printed all double excitations greater than 0.182218 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= 0.539089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144100 3.921168 2 0.340252 9.258717 3 0.544195 14.808303 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= 0.544195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143975 3.917762 2 0.340111 9.254901 3 0.543911 14.800558 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= 0.543911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143982 3.917953 2 0.340119 9.255104 3 0.543926 14.800979 Converged root to diff. -0.000015 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.650892605789053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7016 % Double Excitation Contribution (+/-): 0.2192 % / 1.0792 % ||T1||/||T2|| : 8.7187 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 | | 0.984732 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025063 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.045064 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025291 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.023282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198697 Printed all double excitations greater than 0.022790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9634 % Double Excitation Contribution (+/-): 0.1253 % / 0.9113 % ||T1||/||T2|| : 9.7707 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 | | 0.956901 | | 5 3 | 2 1 | 21 | | -0.222794 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.023485 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.032346 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.021337 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.021018 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.022656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.6859 % Double Excitation Contribution (+/-): 11.5265 % / 69.7876 % ||T1||/||T2|| : 0.4794 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 | | -0.128086 | | 7 1 | 1 1 | 1 | | 0.397029 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.317709 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.555374 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.571518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.086454 Printed all double excitations greater than 0.180349 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= 0.340119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148483 4.040438 2 0.345046 9.389189 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= 0.345046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148395 4.038038 2 0.344949 9.386536 Converged root to diff. 0.000097 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.849869714540446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6975 % Double Excitation Contribution (+/-): 0.2155 % / 1.0870 % ||T1||/||T2|| : 8.7049 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 | | 0.984457 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024589 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.045515 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025556 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.024540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198693 Printed all double excitations greater than 0.022825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9770 % Double Excitation Contribution (+/-): 0.1245 % / 0.8986 % ||T1||/||T2|| : 9.8361 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 | | 0.956160 | | 5 3 | 2 1 | 21 | | -0.225330 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.023119 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.031514 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.020994 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.020557 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.022339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020229 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151699 4.127928 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.151699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151653 4.126683 Converged root to diff. 0.000046 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.043165782833640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6986 % Double Excitation Contribution (+/-): 0.2123 % / 1.0892 % ||T1||/||T2|| : 8.7085 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 | | 0.984272 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024237 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.045695 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025681 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.025330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198694 Printed all double excitations greater than 0.022816 ******************************************************************************* -------------------------- 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= 0.823786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1271569902 3.4601177144 2 0.1492080751 4.0601582575 3 0.7583855251 20.6367199024 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.067661603318797 @@ 8 2 -109.045610518432156 @@ 8 3 -108.436433068400802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7018 % Double Excitation Contribution : 2.2982 % ||T1||/||T2|| : 6.5201 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 | | -0.695908 | | 7 2 | 1 1 | 7 | | 0.695908 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008715 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008715 | | 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.007336 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008952 | | 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.007336 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008952 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011231 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.007111 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011231 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.007111 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012913 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.019267 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.008695 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009387 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.016911 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.014374 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009387 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014468 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014109 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013066 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013066 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014109 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012913 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.016911 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.014374 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009387 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.019267 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.008695 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009387 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014468 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006514 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006514 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006126 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014526 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023978 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.008906 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.008517 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008239 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023978 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008239 | | 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | -0.006324 | | 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007092 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.006739 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007791 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.008906 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010552 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010552 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006805 | | 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.006913 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025169 | | 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.006913 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.008548 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006805 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.025169 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008548 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008420 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007669 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006126 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014526 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.008906 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.008906 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.008517 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023978 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008239 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023978 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008239 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.006739 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007791 | | 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | 0.006324 | | 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007092 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006805 | | 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.006913 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006805 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010552 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.008548 | | 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.006913 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010552 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.025169 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025169 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008548 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008420 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007669 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012913 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.010631 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009387 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007218 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017583 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009387 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006406 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018626 | | 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006302 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.015634 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.007450 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014468 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.006700 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010465 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008617 | | 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | 0.006498 | | 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | -0.006070 | | 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.008425 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012913 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009387 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007218 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.010631 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009387 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.015634 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.007450 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014468 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.006700 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010465 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008617 | | 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.008425 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018626 | | 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006302 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017583 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006406 | | 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | -0.006498 | | 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | 0.006070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197688 Printed all double excitations greater than 0.006064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.0602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2413 % Double Excitation Contribution : 3.7587 % ||T1||/||T2|| : 5.0601 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 | | 0.691382 | | 7 2 | 1 1 | 7 | | 0.691382 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.048297 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.070143 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.048297 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.070143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.196205 Printed all double excitations greater than 0.038775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9330 % Double Excitation Contribution : 99.0670 % ||T1||/||T2|| : 0.0970 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 | | -0.040403 | | 7 2 | 1 1 | 7 | | -0.040403 | | 8 1 | 1 2 | 4 | | -0.071948 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.673896 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.673882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.019318 Printed all double excitations greater than 0.199065 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= 0.758386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132980 3.618576 2 0.154617 4.207355 3 0.766443 20.855986 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= 0.766443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132313 3.600424 2 0.153996 4.190431 3 0.765504 20.830433 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= 0.765504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132391 3.602539 2 0.154067 4.192387 3 0.765614 20.833429 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= 0.765614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132382 3.602301 2 0.154059 4.192165 3 0.765602 20.833078 Converged root to diff. 0.000013 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.429217057418427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6611 % Double Excitation Contribution : 2.3389 % ||T1||/||T2|| : 6.4619 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 | | -0.695655 | | 7 2 | 1 1 | 7 | | 0.695655 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008770 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008770 | | 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.007570 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.009105 | | 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.007570 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.009105 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011309 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.007168 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011309 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.007168 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012929 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.020653 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.009560 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009339 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.018042 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.015150 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009339 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014483 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014237 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013148 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013148 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014237 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012929 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.018042 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.015150 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009339 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.020653 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.009560 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009339 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014483 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006547 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006547 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006138 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014553 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.024005 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.008936 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.008531 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008246 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.024005 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008246 | | 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | -0.006269 | | 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007094 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.006749 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007747 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.008936 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010642 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010642 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006814 | | 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.006909 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025195 | | 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.006909 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.008557 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006814 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.025195 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008557 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008435 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007686 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006138 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014553 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.008936 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.008936 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.008531 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.024005 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008246 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.024005 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008246 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.006749 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007747 | | 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | 0.006269 | | 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007094 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006814 | | 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.006909 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006814 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010642 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.008557 | | 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.006909 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010642 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.025195 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025195 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008557 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008435 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007686 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012929 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.011412 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009339 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007217 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017618 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009339 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006391 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018708 | | 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006286 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.015071 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.007273 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014483 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.006686 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010447 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008622 | | 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | 0.006483 | | 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.008441 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012929 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009339 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007217 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.011412 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009339 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.015071 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.007273 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014483 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.006686 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010447 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008622 | | 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.008441 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018708 | | 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006286 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017618 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006391 | | 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | -0.006483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.197647 Printed all double excitations greater than 0.006117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1955 % Double Excitation Contribution : 3.8045 % ||T1||/||T2|| : 5.0284 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 | | 0.691115 | | 7 2 | 1 1 | 7 | | 0.691115 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.048151 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.069916 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.048151 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.069916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196159 Printed all double excitations greater than 0.039010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9576 % Double Excitation Contribution : 99.0424 % ||T1||/||T2|| : 0.0983 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 | | -0.038432 | | 6 3 | 2 1 | 16 | | 0.019948 | | 7 2 | 1 1 | 7 | | -0.038433 | | 7 2 | 2 1 | 8 | | 0.019949 | | 8 1 | 1 2 | 4 | | -0.072693 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.671123 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.671115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.019571 Printed all double excitations greater than 0.199040 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= 0.154059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162316 4.416834 2 0.182666 4.970598 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= 0.182666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161458 4.393493 2 0.181828 4.947785 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= 0.181828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161482 4.394159 2 0.181852 4.948436 Converged root to diff. -0.000024 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.012966911417905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3949 % Double Excitation Contribution : 2.6051 % ||T1||/||T2|| : 6.1144 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 | | -0.694010 | | 7 2 | 1 1 | 7 | | 0.694010 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.009170 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.009170 | | 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.008929 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.009958 | | 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.008929 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.009958 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011798 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.007524 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011798 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.007524 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012965 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.027787 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.013881 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009120 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.023798 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.019009 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007590 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009120 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014503 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014888 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013520 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013520 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014888 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012965 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.023798 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.019009 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007590 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009120 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.027787 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.013881 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009120 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014503 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006786 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006786 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014671 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.024077 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.009064 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.008597 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008274 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.024077 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008274 | | 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007059 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.006742 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007437 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.009064 | | 6 4 1 2 | 1 2 2 1 | 9 16 | 1920 | -0.006482 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.011089 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.011089 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006857 | | 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.006861 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025254 | | 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.006861 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.008595 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006857 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.025254 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008595 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008492 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007773 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014671 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.009064 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.009064 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.008597 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.024077 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008274 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.024077 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008274 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.006742 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007437 | | 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007059 | | 7 1 1 2 | 3 5 1 1 | 3 19 | 3554 | 0.006482 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006857 | | 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.006861 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006857 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.011089 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.008595 | | 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.006861 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.011089 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.025254 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025254 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008595 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008492 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007773 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012965 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.007866 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.015410 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009120 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007190 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017636 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.011854 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010282 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009120 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.019005 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.011684 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014503 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.006574 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010279 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008598 | | 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.008517 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012965 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.011854 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010282 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009120 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007190 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.007866 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.015410 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009120 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.011684 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014503 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.006574 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010279 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008598 | | 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.008517 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.019005 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197378 Printed all double excitations greater than 0.006456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9264 % Double Excitation Contribution : 4.0736 % ||T1||/||T2|| : 4.8527 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 | | 0.689478 | | 7 2 | 1 1 | 7 | | 0.689478 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.046594 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.067870 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.046594 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.067870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195884 Printed all double excitations greater than 0.040366 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162096 4.410867 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162079 4.410392 Converged root to diff. 0.000017 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.032739648491699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3891 % Double Excitation Contribution : 2.6109 % ||T1||/||T2|| : 6.1074 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 | | -0.693974 | | 7 2 | 1 1 | 7 | | 0.693974 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.009177 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.009177 | | 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.008960 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.009978 | | 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.008960 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.009978 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011808 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.007531 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011808 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.007531 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012964 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.027916 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.013969 | | 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006490 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009116 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.023905 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.019087 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007625 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009116 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014503 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014893 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013520 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013520 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014893 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012964 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.023905 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.019087 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007625 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009116 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.027916 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.013969 | | 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006490 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009116 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014503 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006792 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006792 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014673 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.024076 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.009067 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.008599 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008274 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.024076 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008274 | | 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007056 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.006741 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007434 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.009067 | | 6 4 1 2 | 1 2 2 1 | 9 16 | 1920 | -0.006493 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.011093 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.011093 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006857 | | 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.006859 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025253 | | 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.006859 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.008595 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006857 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.025253 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008595 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008496 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007773 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014673 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.009067 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.009067 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.008599 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.024076 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008274 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.024076 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008274 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.006741 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007434 | | 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007056 | | 7 1 1 2 | 3 5 1 1 | 3 19 | 3554 | 0.006493 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006857 | | 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.006859 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006857 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.011093 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.008595 | | 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.006859 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.011093 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.025253 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025253 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008595 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008496 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007773 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012964 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.007994 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.015495 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009116 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007189 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017630 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.012005 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010377 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009116 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.019002 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.011618 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014503 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.006574 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010275 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008596 | | 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.008518 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012964 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.012005 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010377 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009116 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007189 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.007994 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.015495 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009116 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.011618 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014503 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.006574 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010275 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008596 | | 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.008518 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.019002 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197372 Printed all double excitations greater than 0.006463 ******************************************************************************* -------------------------- 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= 0.734284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1020558444 2.7770807915 2 0.1315622727 3.5799915513 3 0.6180401585 16.8177282094 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.092762749134565 @@ 8 2 -109.063256320737153 @@ 8 3 -108.576778435014006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3542 % Double Excitation Contribution (+/-): 0.1065 % / 0.5393 % ||T1||/||T2|| : 12.4038 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 | | 0.699766 | | 7 2 | 1 1 | 7 | | 0.699766 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004963 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004963 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.005435 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005383 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.005435 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005383 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006603 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004058 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006603 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004058 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005202 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004333 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012915 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006634 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003818 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007328 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007328 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003818 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006807 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.012915 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004006 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006634 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005202 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004333 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003689 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003689 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007415 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012481 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003896 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003874 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | -0.004209 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004245 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003967 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.005059 | | 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003539 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004032 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003442 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003680 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003776 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004312 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003783 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.003952 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006135 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005451 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006141 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015789 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004097 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003713 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003509 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012697 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004194 | | 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.003507 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003316 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.005572 | | 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003319 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004065 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004297 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004314 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003719 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007415 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003967 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004312 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | -0.004209 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.005059 | | 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003539 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012481 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004245 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003680 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003776 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004032 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003442 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003896 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003874 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006135 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003783 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.003952 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003509 | | 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.003507 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003316 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005451 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004065 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006141 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015789 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003713 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004194 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.005572 | | 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003319 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012697 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004297 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004097 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004314 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003719 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005813 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006664 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004612 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.003404 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003699 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005504 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003285 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004869 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009287 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005720 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.003575 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007399 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.003440 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004409 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005342 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004421 | | 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | -0.003357 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | -0.004330 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005813 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006664 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006807 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003285 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004006 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004869 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003699 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004612 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.003404 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005720 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.003575 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007399 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.003440 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004409 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005342 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004421 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | -0.004330 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009287 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005504 | | 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | -0.003357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.003214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8636 % Double Excitation Contribution (+/-): 0.1242 % / 1.0122 % ||T1||/||T2|| : 9.3271 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 | | 0.699439 | | 7 2 | 1 1 | 7 | | -0.699439 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.025562 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.035652 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.025562 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.035652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021321 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8071 % Double Excitation Contribution (+/-): 0.6732 % / 97.5197 % ||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 | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.041918 | | 8 1 | 1 2 | 4 | | -0.120702 | | 8 1 | 3 2 | 6 | | -0.027928 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.683276 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.683275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.026885 Printed all double excitations greater than 0.198185 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= 0.618040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107400 2.922502 2 0.137240 3.734480 3 0.624148 16.983929 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= 0.624148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107156 2.915853 2 0.136976 3.727315 3 0.623841 16.975572 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= 0.623841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107168 2.916185 2 0.136989 3.727666 3 0.623856 16.975979 Converged root to diff. -0.000015 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.570962811433418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3503 % Double Excitation Contribution (+/-): 0.1048 % / 0.5449 % ||T1||/||T2|| : 12.3661 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 | | 0.699598 | | 7 2 | 1 1 | 7 | | 0.699598 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005009 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.005009 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.005562 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005461 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.005562 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005461 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006650 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004093 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006650 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004093 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005684 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004653 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013316 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006910 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003860 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007343 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007343 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003860 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006564 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013316 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003917 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006910 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005684 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004653 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003714 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003714 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007426 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012472 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003915 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003871 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | -0.004213 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004247 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003964 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.005059 | | 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003544 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004036 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003439 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003681 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003746 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004314 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003800 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.003969 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006203 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005488 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005760 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015748 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004097 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003548 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003515 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012685 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004196 | | 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.003501 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003319 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.005570 | | 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003328 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004065 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004299 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004323 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003727 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007426 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003964 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004314 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | -0.004213 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.005059 | | 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003544 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012472 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004247 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003681 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003746 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004036 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003439 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003915 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003871 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006203 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003800 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.003969 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003515 | | 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.003501 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003319 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005488 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004065 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005760 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015748 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003548 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004196 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.005570 | | 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003328 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012685 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004299 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004097 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004323 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003727 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005815 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006665 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004082 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.003729 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003695 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005503 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003821 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003450 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004855 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009274 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005426 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.003480 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007397 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.003425 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004392 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005325 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004407 | | 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | -0.003348 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | -0.004336 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005815 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006665 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006564 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003821 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003917 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003450 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004855 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003695 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004082 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.003729 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005426 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.003480 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007397 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.003425 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004392 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005325 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004407 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | -0.004336 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009274 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005503 | | 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | -0.003348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.003224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8647 % Double Excitation Contribution (+/-): 0.1226 % / 1.0127 % ||T1||/||T2|| : 9.3317 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 | | 0.699300 | | 7 2 | 1 1 | 7 | | -0.699300 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.025177 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.035347 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.025177 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.035347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198861 Printed all double excitations greater than 0.021310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8532 % Double Excitation Contribution (+/-): 0.6707 % / 97.4761 % ||T1||/||T2|| : 0.1374 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 | | 0.042829 | | 8 1 | 1 2 | 4 | | -0.122117 | | 8 1 | 3 2 | 6 | | -0.028050 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.682883 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.682882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.027227 Printed all double excitations greater than 0.198138 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= 0.136989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120884 3.289430 2 0.151998 4.136072 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= 0.151998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120591 3.281443 2 0.151666 4.127052 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= 0.151666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120597 3.281617 2 0.151673 4.127242 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.043145245130205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3407 % Double Excitation Contribution (+/-): 0.1004 % / 0.5589 % ||T1||/||T2|| : 12.2753 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 | | 0.699119 | | 7 2 | 1 1 | 7 | | 0.699119 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005159 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.005159 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.005890 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005658 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.005890 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005658 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006781 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004187 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006781 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004187 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006841 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005422 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.014241 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007557 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003413 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003947 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007342 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007342 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003947 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005895 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.014241 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003683 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007557 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003413 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006841 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005422 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003794 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003794 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007445 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012421 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003945 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003841 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | -0.004219 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004246 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003938 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.005056 | | 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003556 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004040 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003421 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003669 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003658 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004313 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003849 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004016 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006374 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005564 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004705 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015587 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004076 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003532 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012621 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004197 | | 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.003479 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003324 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.005553 | | 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003349 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004059 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004299 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004336 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003743 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007445 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003938 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004313 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | -0.004219 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.005056 | | 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003556 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012421 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004246 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003669 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003658 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004040 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003421 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003945 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003841 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006374 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003849 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004016 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003532 | | 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.003479 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003324 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005564 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004059 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004705 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015587 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004197 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.005553 | | 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003349 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012621 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004299 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004076 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004336 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003743 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005805 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006653 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004522 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003680 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005448 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.005128 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004226 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004829 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009169 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004590 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007374 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.003377 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004324 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005254 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004366 | | 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | -0.003322 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | -0.004348 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005805 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006653 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005895 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.005128 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003683 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004226 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004829 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003680 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004522 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004590 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007374 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.003377 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004324 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005254 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004366 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | -0.004348 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009169 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005448 | | 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | -0.003322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199340 Printed all double excitations greater than 0.003248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8739 % Double Excitation Contribution (+/-): 0.1183 % / 1.0078 % ||T1||/||T2|| : 9.3702 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 | | 0.698919 | | 7 2 | 1 1 | 7 | | -0.698919 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.023951 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.034295 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.023951 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.034295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198871 Printed all double excitations greater than 0.021224 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121201 3.298059 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121190 3.297754 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.073628367642556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3403 % Double Excitation Contribution (+/-): 0.1003 % / 0.5594 % ||T1||/||T2|| : 12.2717 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 | | 0.699098 | | 7 2 | 1 1 | 7 | | 0.699098 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005166 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.005166 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.005904 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005669 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.005904 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005669 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006787 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004192 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006787 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004192 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006887 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005457 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.014275 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007585 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003425 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003948 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007339 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007339 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003948 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005868 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.014275 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003674 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007585 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003425 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006887 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005457 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003799 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003799 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007446 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012418 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003945 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003838 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | -0.004219 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004246 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003936 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.005056 | | 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003556 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004040 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003419 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003668 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003656 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004313 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003852 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004019 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006382 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005564 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004662 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015575 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004073 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003533 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012618 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004197 | | 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.003478 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003324 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.005552 | | 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003350 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004058 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004299 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004337 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003743 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007446 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003936 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004313 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | -0.004219 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.005056 | | 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003556 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012418 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004246 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003668 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003656 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004040 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003419 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003945 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003838 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006382 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003852 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004019 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003533 | | 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.003478 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003324 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005564 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004058 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004662 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015575 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004197 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.005552 | | 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003350 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012618 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004299 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004073 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004337 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003743 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005804 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006651 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004556 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003679 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005442 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.005180 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004259 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004828 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009159 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004558 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007372 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.003375 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004321 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005250 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004363 | | 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | -0.003320 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | -0.004349 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005804 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006651 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005868 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.005180 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003674 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004259 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004828 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003679 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004556 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004558 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007372 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.003375 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004321 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005250 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004363 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | -0.004349 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009159 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005442 | | 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | -0.003320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.003249 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.6748259918 Total MP2 energy: -109.2309946148 Total CC2 energy: -109.2685587952 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6290832 | 17.11822 | 138067.801 | 92.00 | | ^1Ag | 2 | 0.6525498 | 17.75678 | 143218.130 | 86.06 | | ^1Ag | 3 | 0.7361574 | 20.03186 | 161567.871 | 72.02 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5912788 | 16.08952 | 129770.700 | 96.40 | | ^3Ag | 2 | 0.6176144 | 16.80614 | 135550.687 | 96.87 | | ^3Ag | 3 | 0.7268811 | 19.77944 | 159531.961 | 94.95 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4590218 | 12.49062 | 100743.632 | 81.24 | | ^1B3u | 2 | 0.6593515 | 17.94187 | 144710.919 | 95.36 | | ^1B3u | 3 | 0.7435769 | 20.23376 | 163196.268 | 90.12 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3911216 | 10.64296 | 85841.261 | 95.95 | | ^3B3u | 2 | 0.6361261 | 17.30987 | 139613.551 | 98.60 | | ^3B3u | 3 | 0.7302247 | 19.87043 | 160265.805 | 95.48 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4590218 | 12.49062 | 100743.641 | 81.24 | | ^1B2u | 2 | 0.6593512 | 17.94186 | 144710.863 | 95.36 | | ^1B2u | 3 | 0.7435756 | 20.23372 | 163195.982 | 90.12 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3911227 | 10.64299 | 85841.502 | 95.95 | | ^3B2u | 2 | 0.6361258 | 17.30986 | 139613.468 | 98.60 | | ^3B2u | 3 | 0.7302240 | 19.87041 | 160265.645 | 95.48 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7397597 | 20.12989 | 162358.489 | 74.14 | | ^1B1g | 2 | 0.7477767 | 20.34804 | 164118.020 | 75.83 | | ^1B1g | 3 | 0.9517849 | 25.89938 | 208892.638 | 0.02 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7393461 | 20.11863 | 162267.703 | 93.52 | | ^3B1g | 2 | 0.7470047 | 20.32703 | 163948.584 | 91.99 | | ^3B1g | 3 | 0.9522099 | 25.91095 | 208985.920 | 0.07 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2709256 | 7.37226 | 59461.298 | 97.04 | | ^1B1u | 2 | 0.3671832 | 9.99156 | 80587.398 | 96.19 | | ^1B1u | 3 | 0.5457727 | 14.85123 | 119783.256 | 93.56 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1539032 | 4.18792 | 33777.847 | 99.34 | | ^3B1u | 2 | 0.2001820 | 5.44723 | 43934.864 | 99.30 | | ^3B1u | 3 | 0.3956907 | 10.76729 | 86844.062 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2362157 | 6.42776 | 51843.357 | 93.90 | | ^1B2g | 2 | 0.4740420 | 12.89934 | 104040.185 | 97.28 | | ^1B2g | 3 | 0.7203724 | 19.60233 | 158103.467 | 82.21 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2005326 | 5.45677 | 44011.823 | 98.32 | | ^3B2g | 2 | 0.4274713 | 11.63208 | 93819.097 | 99.26 | | ^3B2g | 3 | 0.7028719 | 19.12612 | 154262.545 | 96.60 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2362157 | 6.42776 | 51843.357 | 93.90 | | ^1B3g | 2 | 0.4740420 | 12.89934 | 104040.185 | 97.28 | | ^1B3g | 3 | 0.7203724 | 19.60233 | 158103.467 | 82.21 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2005326 | 5.45677 | 44011.823 | 98.32 | | ^3B3g | 2 | 0.4274713 | 11.63208 | 93819.097 | 99.26 | | ^3B3g | 3 | 0.7028719 | 19.12612 | 154262.545 | 96.60 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2420558 | 6.58667 | 53125.103 | 97.55 | | ^1Au | 2 | 0.2709257 | 7.37226 | 59461.319 | 97.04 | | ^1Au | 3 | 0.8799119 | 23.94362 | 193118.336 | 91.87 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2001811 | 5.44721 | 43934.679 | 99.30 | | ^3Au | 2 | 0.2388612 | 6.49974 | 52423.980 | 99.08 | | ^3Au | 3 | 0.8749838 | 23.80952 | 192036.746 | 97.86 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6394756009 2 ^1Ag -108.6160089733 3 ^1Ag -108.5324014010 1 ^3Ag -108.6772799739 2 ^3Ag -108.6509444173 3 ^3Ag -108.5416776913 1 ^1B3u -108.8095370294 2 ^1B3u -108.6092073270 3 ^1B3u -108.5249818782 1 ^3B3u -108.8774372293 2 ^3B3u -108.6324326454 3 ^3B3u -108.5383340529 1 ^1B2u -108.8095369873 2 ^1B2u -108.6092075815 3 ^1B2u -108.5249831845 1 ^3B2u -108.8774361287 2 ^3B2u -108.6324330215 3 ^3B2u -108.5383347804 1 ^1B1g -108.5287990827 2 ^1B1g -108.5207820667 3 ^1B1g -108.3167738952 1 ^3B1g -108.5292127344 2 ^3B1g -108.5215540753 3 ^3B1g -108.3163488734 1 ^1B1u -108.9976331853 2 ^1B1u -108.9013755892 3 ^1B1u -108.7227861195 1 ^3B1u -109.1146555991 2 ^3B1u -109.0683768238 3 ^3B1u -108.8728681308 1 ^1B2g -109.0323430787 2 ^1B2g -108.7945168275 3 ^1B2g -108.5481863870 1 ^3B2g -109.0680261710 2 ^3B2g -108.8410875303 3 ^3B2g -108.5656869152 1 ^1B3g -109.0323430787 2 ^1B3g -108.7945168275 3 ^1B3g -108.5481863870 1 ^3B3g -109.0680261710 2 ^3B3g -108.8410875303 3 ^3B3g -108.5656869152 1 ^1Au -109.0265030114 2 ^1Au -108.9976330909 3 ^1Au -108.3886469060 1 ^3Au -109.0683776657 2 ^3Au -109.0296975649 3 ^3Au -108.3935749912 Total SCF energy: -108.6748259918 Total RSTAR energy: -109.2685587952 Total CCSD energy: -109.1471440013 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3138485 | 8.54025 | 68881.787 | 0.98 | | ^1Ag | 2 | 0.3752940 | 10.21227 | 82367.522 | 0.03 | | ^1Ag | 3 | 0.4521748 | 12.30430 | 99240.902 | 6.68 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5046852 | 13.73318 | 110765.606 | 9.79 | | ^3Ag | 2 | 0.5638095 | 15.34204 | 123741.878 | 51.15 | | ^3Ag | 3 | 0.6023978 | 16.39208 | 132211.034 | 94.81 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3897974 | 10.60693 | 85550.634 | 34.36 | | ^1B3u | 2 | 0.4979212 | 13.54912 | 109281.069 | 31.48 | | ^1B3u | 3 | 0.5239887 | 14.25846 | 115002.223 | 36.79 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3714689 | 10.10818 | 81527.989 | 86.58 | | ^3B3u | 2 | 0.3810298 | 10.36835 | 83626.373 | 8.91 | | ^3B3u | 3 | 0.4456711 | 12.12733 | 97813.496 | 34.49 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3897970 | 10.60692 | 85550.551 | 34.36 | | ^1B2u | 2 | 0.4583287 | 12.47176 | 100591.523 | 0.06 | | ^1B2u | 3 | 0.4979209 | 13.54912 | 109280.998 | 31.48 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3714689 | 10.10818 | 81527.989 | 86.58 | | ^3B2u | 2 | 0.3810298 | 10.36835 | 83626.373 | 8.91 | | ^3B2u | 3 | 0.4456711 | 12.12733 | 97813.496 | 34.49 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3752937 | 10.21226 | 82367.448 | 0.02 | | ^1B1g | 2 | 0.4521762 | 12.30434 | 99241.203 | 3.68 | | ^1B1g | 3 | 0.4542304 | 12.36024 | 99692.052 | 0.82 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3121974 | 8.49532 | 68519.412 | 0.23 | | ^3B1g | 2 | 0.3719523 | 10.12134 | 81634.102 | 0.84 | | ^3B1g | 3 | 0.4732827 | 12.87868 | 103873.548 | 10.13 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2019748 | 5.49601 | 44328.351 | 95.32 | | ^1B1u | 2 | 0.3316273 | 9.02404 | 72783.772 | 95.59 | | ^1B1u | 3 | 0.5877790 | 15.99428 | 129002.579 | 93.23 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0610789 | 1.66204 | 13405.269 | 99.42 | | ^3B1u | 2 | 0.1267412 | 3.44880 | 27816.474 | 99.32 | | ^3B1u | 3 | 0.3561845 | 9.69227 | 78173.461 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2018779 | 5.49338 | 44307.067 | 94.50 | | ^1B2g | 2 | 0.4071179 | 11.07824 | 89352.040 | 95.89 | | ^1B2g | 3 | 0.6181086 | 16.81959 | 135659.145 | 52.92 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1579987 | 4.29936 | 34676.705 | 98.78 | | ^3B2g | 2 | 0.3583531 | 9.75128 | 78649.412 | 99.07 | | ^3B2g | 3 | 0.6248242 | 17.00233 | 137133.057 | 78.72 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2018779 | 5.49338 | 44307.067 | 94.50 | | ^1B3g | 2 | 0.4071179 | 11.07824 | 89352.040 | 95.89 | | ^1B3g | 3 | 0.6181086 | 16.81959 | 135659.145 | 52.92 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1579987 | 4.29936 | 34676.705 | 98.78 | | ^3B3g | 2 | 0.3583531 | 9.75128 | 78649.412 | 99.07 | | ^3B3g | 3 | 0.6248242 | 17.00233 | 137133.057 | 78.72 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1794347 | 4.88267 | 39381.368 | 96.81 | | ^1Au | 2 | 0.2019749 | 5.49602 | 44328.370 | 95.32 | | ^1Au | 3 | 0.8237855 | 22.41634 | 180800.025 | 80.14 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1267409 | 3.44880 | 27816.422 | 99.32 | | ^3Au | 2 | 0.1652834 | 4.49759 | 36275.513 | 98.90 | | ^3Au | 3 | 0.7342844 | 19.98089 | 161156.795 | 3.37 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8332954861 2 ^1Ag -108.7718499549 3 ^1Ag -108.6949691780 1 ^3Ag -108.6424587593 2 ^3Ag -108.5833345168 3 ^3Ag -108.5447462027 1 ^1B3u -108.7573466270 2 ^1B3u -108.6492228079 3 ^1B3u -108.6231553149 1 ^3B3u -108.7756751476 2 ^3B3u -108.7661142048 3 ^3B3u -108.7014729174 1 ^1B2u -108.7573470046 2 ^1B2u -108.6888152936 3 ^1B2u -108.6492231351 1 ^3B2u -108.7756751473 2 ^3B2u -108.7661142054 3 ^3B2u -108.7014729185 1 ^1B1g -108.7718502905 2 ^1B1g -108.6949678039 3 ^1B1g -108.6929135852 1 ^3B1g -108.8349465861 2 ^3B1g -108.7751916619 3 ^3B1g -108.6738612904 1 ^1B1u -108.9451691712 2 ^1B1u -108.8155167298 3 ^1B1u -108.5593649987 1 ^3B1u -109.0860651020 2 ^3B1u -109.0204028175 3 ^3B1u -108.7909594998 1 ^1B2g -108.9452661499 2 ^1B2g -108.7400261492 3 ^1B2g -108.5290354492 1 ^3B2g -108.9891453048 2 ^3B2g -108.7887909088 3 ^3B2g -108.5223198145 1 ^1B3g -108.9452661499 2 ^1B3g -108.7400261492 3 ^1B3g -108.5290354492 1 ^3B3g -108.9891453048 2 ^3B3g -108.7887909088 3 ^3B3g -108.5223198145 1 ^1Au -108.9677092860 2 ^1Au -108.9451690862 3 ^1Au -108.3233584663 1 ^3Au -109.0204030553 2 ^3Au -108.9818606005 3 ^3Au -108.4128596075 Total SCF energy: -108.6748259918 Total RSTAR energy: -109.1471440013 Total CC3 energy: -109.1948185935 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2472448 | 6.72787 | 54263.958 | 0.72 | | ^1Ag | 2 | 0.3160098 | 8.59906 | 69356.136 | 0.02 | | ^1Ag | 3 | 0.3749181 | 10.20204 | 82285.005 | 0.37 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4170612 | 11.34881 | 91534.344 | 2.99 | | ^3Ag | 2 | 0.4789940 | 13.03409 | 105127.021 | 14.17 | | ^3Ag | 3 | 0.5836473 | 15.88185 | 128095.771 | 93.12 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3163359 | 8.60794 | 69427.701 | 13.17 | | ^1B3u | 2 | 0.3731966 | 10.15520 | 81907.183 | 0.04 | | ^1B3u | 3 | 0.4170996 | 11.34986 | 91542.786 | 3.40 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2930785 | 7.97507 | 64323.300 | 3.14 | | ^3B3u | 2 | 0.3227201 | 8.78166 | 70828.885 | 40.58 | | ^3B3u | 3 | 0.3456517 | 9.40566 | 75861.779 | 0.24 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3163359 | 8.60794 | 69427.700 | 13.17 | | ^1B2u | 2 | 0.3731966 | 10.15520 | 81907.183 | 0.04 | | ^1B2u | 3 | 0.4171013 | 11.34990 | 91543.163 | 3.40 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2930786 | 7.97507 | 64323.314 | 3.13 | | ^3B2u | 2 | 0.3227082 | 8.78134 | 70826.256 | 40.56 | | ^3B2u | 3 | 0.3865305 | 10.51803 | 84833.631 | 55.71 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3160098 | 8.59906 | 69356.129 | 0.02 | | ^1B1g | 2 | 0.3749142 | 10.20193 | 82284.146 | 0.19 | | ^1B1g | 3 | 0.3870183 | 10.53130 | 84940.698 | 1.75 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2496273 | 6.79270 | 54786.856 | 0.21 | | ^3B1g | 2 | 0.3012231 | 8.19670 | 66110.833 | 0.61 | | ^3B1g | 3 | 0.3983783 | 10.84043 | 87433.939 | 3.04 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1818514 | 4.94843 | 39911.772 | 95.93 | | ^1B1u | 2 | 0.2636986 | 7.17560 | 57875.157 | 96.32 | | ^1B1u | 3 | 0.5079715 | 13.82261 | 111486.862 | 92.03 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0673284 | 1.83210 | 14776.873 | 99.36 | | ^3B1u | 2 | 0.1211896 | 3.29774 | 26598.043 | 99.34 | | ^3B1u | 3 | 0.3488123 | 9.49166 | 76555.443 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1920971 | 5.22723 | 42160.433 | 94.10 | | ^1B2g | 2 | 0.3869995 | 10.53079 | 84936.581 | 95.39 | | ^1B2g | 3 | 0.5524440 | 15.03277 | 121247.453 | 35.27 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1516528 | 4.12668 | 33283.944 | 98.70 | | ^3B2g | 2 | 0.3449489 | 9.38654 | 75707.527 | 98.98 | | ^3B2g | 3 | 0.5439260 | 14.80098 | 119377.955 | 18.69 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1920971 | 5.22723 | 42160.433 | 94.10 | | ^1B3g | 2 | 0.3869995 | 10.53079 | 84936.581 | 95.39 | | ^1B3g | 3 | 0.5524440 | 15.03277 | 121247.453 | 35.27 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1516528 | 4.12668 | 33283.944 | 98.70 | | ^3B3g | 2 | 0.3449489 | 9.38654 | 75707.527 | 98.98 | | ^3B3g | 3 | 0.5439260 | 14.80098 | 119377.955 | 18.69 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1620789 | 4.41039 | 35572.216 | 97.39 | | ^1Au | 2 | 0.1818517 | 4.94844 | 39911.831 | 95.93 | | ^1Au | 3 | 0.7656015 | 20.83308 | 168030.113 | 0.96 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1211902 | 3.29775 | 26598.180 | 99.34 | | ^3Au | 2 | 0.1516733 | 4.12724 | 33288.452 | 98.87 | | ^3Au | 3 | 0.6238558 | 16.97598 | 136920.517 | 1.85 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9475738070 2 ^1Ag -108.8788087838 3 ^1Ag -108.8199005202 1 ^3Ag -108.7777574322 2 ^3Ag -108.7158246391 3 ^3Ag -108.6111713124 1 ^1B3u -108.8784827109 2 ^1B3u -108.8216220052 3 ^1B3u -108.7777189646 1 ^3B3u -108.9017400695 2 ^3B3u -108.8720984454 3 ^3B3u -108.8491668914 1 ^1B2u -108.8784827114 2 ^1B2u -108.8216220037 3 ^1B2u -108.7777172484 1 ^3B2u -108.9017400093 2 ^3B2u -108.8721104220 3 ^3B2u -108.8082881286 1 ^1B1g -108.8788088161 2 ^1B1g -108.8199044336 3 ^1B1g -108.8078002932 1 ^3B1g -108.9451913074 2 ^3B1g -108.8935954711 3 ^3B1g -108.7964402498 1 ^1B1u -109.0129671782 2 ^1B1u -108.9311199723 3 ^1B1u -108.6868470701 1 ^3B1u -109.1274902055 2 ^3B1u -109.0736289897 3 ^3B1u -108.8460063266 1 ^1B2g -109.0027215265 2 ^1B2g -108.8078190538 3 ^1B2g -108.6423745456 1 ^3B2g -109.0431657828 2 ^3B2g -108.8498697145 3 ^3B2g -108.6508926058 1 ^1B3g -109.0027215265 2 ^1B3g -108.8078190538 3 ^1B3g -108.6423745456 1 ^3B3g -109.0431657828 2 ^3B3g -108.8498697145 3 ^3B3g -108.6508926058 1 ^1Au -109.0327396485 2 ^1Au -109.0129669114 3 ^1Au -108.4292170574 1 ^3Au -109.0736283676 2 ^3Au -109.0431452451 3 ^3Au -108.5709628114 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 9114.746 1979.555 Date and time (Linux) : Wed Oct 9 10:06:48 2019 Host name : nazare024.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 31 minutes 55 seconds Total wall time used in DALTON: 33 minutes 0 seconds Date and time (Linux) : Wed Oct 9 10:06:48 2019 Host name : nazare024.cluster