************************************************************************ *************** 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 09:22:27 2019 Host name : nazare070.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 1.900 ******************************************************************* *********** 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 0.95000000 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 0.9500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9500000000 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: 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.077874 0.000000 1.000000 0.000000 IC 7.077874 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 71402.65 MHz ( 2.381736 cm-1) @ Nuclear repulsion energy : 25.789473684211 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 0.34 seconds Total CPU time used in HERMIT: 0.36 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 -15.723382 -1.394222 -0.453891 Huckel EHT eigenvalues for symmetry : 2 -0.667020 Huckel EHT eigenvalues for symmetry : 3 -0.667020 Huckel EHT eigenvalues for symmetry : 5 -15.705435 -0.804733 -0.195938 Huckel EHT eigenvalues for symmetry : 6 -0.350380 Huckel EHT eigenvalues for symmetry : 7 -0.350380 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:22:27 2019 Host name : nazare070.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 -108.542259869 3.36D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.003989 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.952090040 7.10D-01 -4.10D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.987600 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.970613912 1.29D-01 -1.85D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995749 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.971860478 2.74D-02 -1.25D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995119 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.971930157 3.54D-03 -6.97D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995321 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.971931447 3.04D-04 -1.29D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995309 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.971931453 3.44D-05 -6.68D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995313 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.971931453 5.65D-06 -1.41D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.995313 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.971931453 5.69D-07 -3.69D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.971931453361 5.69D-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 -15.64887143 -1.53864796 -0.64109204 0.40994234 0.52863957 1.04435599 1.56801212 2.02475892 3.07786433 3.86806494 4.51242547 4.79465926 5.73614481 7.67770143 9.01353020 11.70622725 2 B3u -0.65597145 0.51184322 1.40183967 2.56607425 3.91239947 4.09419252 5.42130945 5.59872523 3 B2u -0.65597145 0.51184322 1.40183967 2.56607425 3.91239947 4.09419252 5.42130945 5.59872523 4 B1g 1.04435599 3.86806494 4.79465926 5 B1u -15.64238538 -0.74715464 0.42451740 0.75066096 1.23478419 1.54829633 1.91854795 2.50218632 4.59417243 4.91536632 5.24632504 5.53744889 6.34485232 11.47631799 12.11478548 29.20856504 6 B2g 0.20747811 0.72917216 1.94242381 3.28963704 4.52783417 4.70876881 6.35039916 7.29593265 7 B3g 0.20747811 0.72917216 1.94242381 3.28963704 4.52783417 4.70876881 6.35039916 7.29593265 8 Au 1.54829633 4.91536632 5.53744889 E(LUMO) : 0.20747811 au (symmetry 6) - E(HOMO) : -0.64109204 au (symmetry 1) ------------------------------------------ gap : 0.84857015 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.153 0.031 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.971931453361 @ Nuclear repulsion: 25.789473684211 @ Electronic energy: -134.761405137572 @ Final gradient norm: 0.000000569178 Date and time (Linux) : Wed Oct 9 09:22:27 2019 Host name : nazare070.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 0.7037 -0.0345 0.0141 0.0395 0.0524 0.0000 -0.2065 2 N :s -0.0088 0.5998 0.2657 -0.1553 0.1626 0.0000 -1.1823 3 N :s 0.0048 -0.0065 -0.0164 -0.5468 0.0735 -0.0000 0.8466 4 N :s 0.0000 -0.1386 0.2059 2.1411 0.0966 -0.0000 -1.3197 5 N :pz -0.0060 -0.4121 0.7212 -0.1462 -0.1082 0.0000 0.2908 6 N :pz 0.0038 0.1002 -0.0844 -0.0956 -0.7759 -0.0000 -0.8821 7 N :pz 0.0022 0.1191 -0.1007 -0.1281 1.4657 -0.0000 0.9516 8 N :dxx 0.0005 -0.0047 0.0036 -0.0581 -0.0080 -0.0027 0.1026 9 N :dyy 0.0005 -0.0047 0.0036 -0.0581 -0.0080 0.0027 0.1026 10 N :dzz 0.0011 0.0151 -0.0136 -0.0696 0.0347 -0.0000 0.1150 11 N :dxx 0.0015 -0.0084 -0.0041 -0.4058 0.0588 0.2967 0.8349 12 N :dyy 0.0015 -0.0084 -0.0041 -0.4058 0.0588 -0.2967 0.8349 13 N :dzz 0.0011 0.0037 -0.0142 -0.4510 -0.0540 -0.0000 0.1118 14 N :fxxz -0.0001 -0.0013 0.0001 0.0003 0.0498 -0.0013 0.0319 15 N :fyyz -0.0001 -0.0013 0.0001 0.0003 0.0498 0.0013 0.0319 16 N :fzzz -0.0001 -0.0052 0.0032 0.0077 0.0679 0.0000 0.0791 Orbital 8 9 10 11 12 13 1 N :s 0.5413 -0.2570 0.0000 -0.3250 -0.0000 -0.6162 2 N :s 2.4622 -1.0758 0.0000 -1.1882 -0.0000 -1.9198 3 N :s -0.3379 -0.2124 -0.0000 0.8383 0.0000 0.9824 4 N :s 0.0558 0.8013 -0.0000 -0.1549 -0.0000 0.0421 5 N :pz 1.1131 2.1297 -0.0000 0.0456 0.0000 -0.1861 6 N :pz -1.9131 -3.6633 0.0000 -1.2834 -0.0000 4.2045 7 N :pz 0.4705 -0.5974 0.0000 0.6642 -0.0000 -0.3610 8 N :dxx -0.0675 0.0063 -0.1189 -0.1014 0.3931 0.0823 9 N :dyy -0.0675 0.0063 0.1189 -0.1014 -0.3931 0.0823 10 N :dzz -0.0387 -0.0089 0.0000 0.5643 -0.0000 0.2250 11 N :dxx -0.2634 -0.2165 0.1087 0.4609 -0.1582 0.3653 12 N :dyy -0.2634 -0.2165 -0.1087 0.4609 0.1582 0.3653 13 N :dzz -0.9504 0.4807 -0.0000 -0.2515 0.0000 0.1046 14 N :fxxz 0.1102 0.1667 0.2831 0.1290 0.1115 -0.6190 15 N :fyyz 0.1102 0.1667 -0.2831 0.1290 -0.1115 -0.6190 16 N :fzzz 0.1696 0.3562 -0.0000 0.2621 -0.0000 -0.6672 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6477 -0.0691 0.0107 -3.0108 0.0000 0.7206 -0.4676 2 N :px -0.0268 -1.0046 0.6027 4.6658 -0.0000 -0.5810 4.0330 3 N :px -0.0567 0.8070 -0.1676 0.3984 -0.0000 -0.2164 -0.2964 4 N :dxz -0.0238 0.0198 0.0003 0.0406 -0.0000 0.5893 -0.3445 5 N :dxz -0.0377 0.0469 0.6837 0.0222 -0.0000 -0.3669 0.2128 6 N :fxxx -0.0003 0.0725 -0.0301 -0.3279 -0.1352 0.0496 -0.5704 7 N :fxyy -0.0003 0.0725 -0.0301 -0.3279 0.4057 0.0496 -0.5704 8 N :fxzz 0.0066 0.0695 -0.0254 -0.3836 -0.0000 -0.1725 -0.6978 Orbital 8 1 N :px 0.9405 2 N :px -2.4592 3 N :px -0.1126 4 N :dxz -0.5104 5 N :dxz 0.3591 6 N :fxxx 0.4410 7 N :fxyy 0.4410 8 N :fxzz -0.1072 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6477 -0.0691 0.0107 -3.0108 0.0000 0.7206 -0.4676 2 N :py -0.0268 -1.0046 0.6027 4.6658 -0.0000 -0.5810 4.0330 3 N :py -0.0567 0.8070 -0.1676 0.3984 -0.0000 -0.2164 -0.2964 4 N :dyz -0.0238 0.0198 0.0003 0.0406 -0.0000 0.5893 -0.3445 5 N :dyz -0.0377 0.0469 0.6837 0.0222 0.0000 -0.3669 0.2128 6 N :fxxy -0.0003 0.0725 -0.0301 -0.3279 0.4057 0.0496 -0.5704 7 N :fyyy -0.0003 0.0725 -0.0301 -0.3279 -0.1352 0.0496 -0.5704 8 N :fyzz 0.0066 0.0695 -0.0254 -0.3836 0.0000 -0.1725 -0.6978 Orbital 8 1 N :py 0.9405 2 N :py -2.4592 3 N :py -0.1126 4 N :dyz -0.5104 5 N :dyz 0.3591 6 N :fxxy 0.4410 7 N :fyyy 0.4410 8 N :fyzz -0.1072 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0053 -0.2377 0.7862 2 N :dxy 0.5935 0.2174 -0.3165 3 N :fxyz -0.0027 0.5662 0.2231 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7050 0.0010 -0.0423 -0.0358 -0.0604 -0.0000 0.1375 2 N :s -0.0072 0.6257 -0.4335 -0.0116 0.2486 -0.0000 0.9671 3 N :s 0.0040 0.0044 -0.1618 0.9121 0.1403 0.0000 -1.6558 4 N :s -0.0029 0.0331 -6.1531 -18.0242 -9.1919 0.0000 8.5130 5 N :pz -0.0048 0.3481 -0.0305 0.1863 -0.5562 0.0000 0.7686 6 N :pz 0.0036 -0.0225 0.0956 1.0150 0.4644 -0.0000 0.3390 7 N :pz 0.0021 -0.0210 3.4908 5.7371 3.7232 -0.0000 -2.0527 8 N :dxx 0.0004 0.0022 -0.0234 0.0933 0.0277 0.0118 -0.1826 9 N :dyy 0.0004 0.0022 -0.0234 0.0933 0.0277 -0.0118 -0.1826 10 N :dzz 0.0013 -0.0013 -0.0093 0.0539 -0.0306 -0.0000 -0.1390 11 N :dxx 0.0014 0.0063 -0.0494 0.8172 0.3691 -0.4795 -1.2794 12 N :dyy 0.0014 0.0063 -0.0494 0.8172 0.3691 0.4795 -1.2794 13 N :dzz 0.0016 -0.0014 -0.2639 0.4395 -0.4040 0.0000 -1.4874 14 N :fxxz -0.0000 0.0012 0.0149 -0.0358 0.0054 0.0086 0.0384 15 N :fyyz -0.0000 0.0012 0.0149 -0.0358 0.0054 -0.0086 0.0384 16 N :fzzz -0.0004 0.0013 0.0234 0.0086 0.0427 0.0000 0.0283 Orbital 8 9 10 11 12 1 N :s 0.3584 -0.1326 -0.0000 -0.0589 0.0000 2 N :s 1.9190 -0.0632 -0.0000 -0.2070 0.0000 3 N :s -0.2377 2.2030 0.0000 0.2794 -0.0000 4 N :s 8.4376 -0.9034 -0.0000 2.3471 0.0000 5 N :pz -1.4755 1.2372 -0.0000 -1.1738 0.0000 6 N :pz 0.1885 -3.3387 0.0000 0.3879 -0.0000 7 N :pz -2.7005 -0.9265 0.0000 -0.3752 -0.0000 8 N :dxx -0.0055 0.2905 -0.3957 0.1038 -0.1533 9 N :dyy -0.0055 0.2905 0.3957 0.1038 0.1533 10 N :dzz -0.0950 0.2798 0.0000 0.0323 -0.0000 11 N :dxx -0.7294 0.6660 0.3265 -0.2469 -0.1270 12 N :dyy -0.7294 0.6660 -0.3265 -0.2469 0.1270 13 N :dzz 0.2940 1.7656 -0.0000 0.1474 0.0000 14 N :fxxz -0.0968 -0.0720 -0.1644 0.3727 0.4931 15 N :fyyz -0.0968 -0.0720 0.1644 0.3727 -0.4931 16 N :fzzz -0.0586 -0.2488 -0.0000 -0.2037 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6414 0.3521 0.6789 -3.3182 -0.0000 -0.3654 -2.4361 2 N :px -0.1311 0.8346 0.4274 5.7227 0.0000 0.7132 8.7298 3 N :px 0.6678 -1.8421 1.0038 0.5529 0.0000 0.9073 0.1462 4 N :dxz 0.0144 0.0000 0.0048 0.0018 -0.0000 0.3804 0.1546 5 N :dxz -0.0204 0.3127 -1.9726 -0.9544 -0.0000 -1.7078 -1.3593 6 N :fxxx 0.0119 -0.0545 0.0197 -0.2978 -0.1556 0.0428 -0.9471 7 N :fxyy 0.0119 -0.0545 0.0197 -0.2978 0.4667 0.0428 -0.9471 8 N :fxzz 0.0152 -0.0978 0.1584 -0.3763 -0.0000 0.7084 -0.6131 Orbital 8 1 N :px 0.2493 2 N :px -1.5006 3 N :px -0.3989 4 N :dxz 1.0302 5 N :dxz 1.2535 6 N :fxxx 0.1103 7 N :fxyy 0.1103 8 N :fxzz -0.8731 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6414 0.3521 0.6789 -3.3182 -0.0000 -0.3654 -2.4361 2 N :py -0.1311 0.8346 0.4274 5.7227 0.0000 0.7132 8.7298 3 N :py 0.6678 -1.8421 1.0038 0.5529 0.0000 0.9073 0.1462 4 N :dyz 0.0144 0.0000 0.0048 0.0018 -0.0000 0.3804 0.1546 5 N :dyz -0.0204 0.3127 -1.9726 -0.9544 -0.0000 -1.7078 -1.3593 6 N :fxxy 0.0119 -0.0545 0.0197 -0.2978 0.4667 0.0428 -0.9471 7 N :fyyy 0.0119 -0.0545 0.0197 -0.2978 -0.1556 0.0428 -0.9471 8 N :fyzz 0.0152 -0.0978 0.1584 -0.3763 -0.0000 0.7084 -0.6131 Orbital 8 1 N :py 0.2493 2 N :py -1.5006 3 N :py -0.3989 4 N :dyz 1.0302 5 N :dyz 1.2535 6 N :fxxy 0.1103 7 N :fyyy 0.1103 8 N :fyzz -0.8731 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0236 -0.7915 0.3065 2 N :dxy 0.9590 0.6530 0.2540 3 N :fxyz -0.0171 -0.3289 -0.9862 Total CPU time used in SIRIUS : 0.19 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 09:22:27 2019 Host name : nazare070.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 -15.6489 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.6424 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 : -109.3250402151534928 Iter. 1: Coupled cluster CC2 energy : -109.3248906956387287 Iter. 2: Coupled cluster CC2 energy : -109.3289105733899618 Iter. 3: Coupled cluster CC2 energy : -109.3294645457356324 Iter. 4: Coupled cluster CC2 energy : -109.3294070961423756 Iter. 5: Coupled cluster CC2 energy : -109.3294063790533528 Iter. 6: Coupled cluster CC2 energy : -109.3294079552664897 Iter. 7: Coupled cluster CC2 energy : -109.3294079190320502 Iter. 8: Coupled cluster CC2 energy : -109.3294078689479676 Iter. 9: Coupled cluster CC2 energy : -109.3294078686265607 CC2 energy converged to within 0.10D-07 is -109.329407868627 Final 2-norm of the CC vector function: 3.13402456D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9719314534 Total MP2 energy: -109.3250402152 Total CC2 energy: -109.3294078686 +--------------------------------------------+ ! 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. 14 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6877499897 18.7146292091 2 0.7881363973 21.4462823172 3 0.8160772513 22.2065916295 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.641657878964807 @@ 1 2 -108.541271471311319 @@ 1 3 -108.513330617350135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0695 % Double Excitation Contribution : 4.9305 % ||T1||/||T2|| : 4.3911 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 | | 0.963875 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.093370 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.093370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195007 Printed all double excitations greater than 0.044409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7688 % Double Excitation Contribution : 3.2312 % ||T1||/||T2|| : 5.4725 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 | | 0.720311 | | 2 2 | 1 1 | 27 | | -0.324267 | | 3 3 | 1 1 | 34 | | -0.324267 | | 5 5 | 1 1 | 41 | | 0.478540 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | -0.037882 | | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.047688 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.050925 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.050925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196742 Printed all double excitations greater than 0.035951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6326 % Double Excitation Contribution : 7.3674 % ||T1||/||T2|| : 3.5459 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 | | -0.552846 | | 5 5 | 1 1 | 41 | | 0.780542 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.112532 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.112532 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | -0.082053 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | -0.082053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.192492 Printed all double excitations greater than 0.054286 -------------------------- 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. 14 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6364464831 17.3185897803 2 0.7414526306 20.1759524058 3 0.7985539900 21.7297594345 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.692961385541437 @@ 1 2 -108.587955237988922 @@ 1 3 -108.530853878618672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6673 % Double Excitation Contribution (+/-): 0.4509 % / 0.8818 % ||T1||/||T2|| : 8.6044 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 | | 0.958966 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.029822 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.029822 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.041079 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.041079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.198663 Printed all double excitations greater than 0.023089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0141 % Double Excitation Contribution (+/-): 0.2857 % / 0.7002 % ||T1||/||T2|| : 10.0212 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 | | -0.736840 | | 5 5 | 1 1 | 41 | | -0.627457 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.021206 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.021206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8058 % Double Excitation Contribution (+/-): 0.4279 % / 0.7664 % ||T1||/||T2|| : 9.0959 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 | | -0.396782 | | 2 2 | 1 1 | 27 | | 0.609392 | | 3 3 | 1 1 | 34 | | 0.609392 | | 5 5 | 1 1 | 41 | | 0.238805 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.022314 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.027591 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.027591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.021856 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5464596701 14.8699240382 2 0.7499353967 20.4067802115 3 0.7569434356 20.5974786525 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.782948198533447 @@ 2 2 -108.579472471952698 @@ 2 3 -108.572464432981548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1072 % Double Excitation Contribution : 5.8928 % ||T1||/||T2|| : 3.9962 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 | | 0.954344 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.131181 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.103851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.194018 Printed all double excitations greater than 0.048550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6518 % Double Excitation Contribution : 3.3482 % ||T1||/||T2|| : 5.3728 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 | | 0.798750 | | 2 1 | 1 2 | 8 | | 0.568876 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.057789 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.042036 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.046705 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.051243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196623 Printed all double excitations greater than 0.036596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8912 % Double Excitation Contribution : 4.1088 % ||T1||/||T2|| : 4.8309 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 | | -0.627845 | | 2 1 | 1 2 | 8 | | 0.747084 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.043853 | | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | 0.045860 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | -0.041597 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.068438 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.065435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195848 Printed all double excitations greater than 0.040540 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4475620591 12.1787831478 2 0.7180189315 19.5382890141 3 0.7551902104 20.5497709655 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.881845809532578 @@ 2 2 -108.611388937163611 @@ 2 3 -108.574217658274407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7373 % Double Excitation Contribution (+/-): 0.3260 % / 0.9367 % ||T1||/||T2|| : 8.8430 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 | | 0.970131 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.033691 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.033669 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.046470 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.023252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9669 % Double Excitation Contribution (+/-): 0.3482 % / 0.6849 % ||T1||/||T2|| : 9.7875 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 | | 0.785895 | | 2 1 | 1 2 | 8 | | 0.595189 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.028375 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.027186 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.025410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.020328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6595 % Double Excitation Contribution (+/-): 0.3552 % / 0.9852 % ||T1||/||T2|| : 8.5791 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 | | -0.593342 | | 2 1 | 1 2 | 8 | | 0.788620 | +-----------------------------------------------------------------------------+ | 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | -0.025073 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.032519 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.034263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198655 Printed all double excitations greater than 0.023156 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5464596701 14.8699240382 2 0.7499353967 20.4067802115 3 0.7569434356 20.5974786525 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.782948198533447 @@ 3 2 -108.579472471952684 @@ 3 3 -108.572464432981519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1072 % Double Excitation Contribution : 5.8928 % ||T1||/||T2|| : 3.9962 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 | | 0.954344 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.103851 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.131181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.194018 Printed all double excitations greater than 0.048550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6518 % Double Excitation Contribution : 3.3482 % ||T1||/||T2|| : 5.3728 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 | | 0.798750 | | 3 1 | 1 2 | 8 | | 0.568876 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.057789 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.042036 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.051243 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.046705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196623 Printed all double excitations greater than 0.036596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8912 % Double Excitation Contribution : 4.1088 % ||T1||/||T2|| : 4.8309 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 | | -0.627845 | | 3 1 | 1 2 | 8 | | 0.747084 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.043853 | | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | 0.045860 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | -0.041597 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.065435 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.068438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195848 Printed all double excitations greater than 0.040540 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4475620591 12.1787831478 2 0.7180189315 19.5382890141 3 0.7551902104 20.5497709655 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.881845809532578 @@ 3 2 -108.611388937163596 @@ 3 3 -108.574217658274378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7373 % Double Excitation Contribution (+/-): 0.3260 % / 0.9367 % ||T1||/||T2|| : 8.8430 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 | | 0.970131 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.046470 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.033691 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.023252 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.033669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9669 % Double Excitation Contribution (+/-): 0.3482 % / 0.6849 % ||T1||/||T2|| : 9.7875 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 | | 0.785895 | | 3 1 | 1 2 | 8 | | 0.595189 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.028375 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.025410 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.027186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.020328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6595 % Double Excitation Contribution (+/-): 0.3552 % / 0.9852 % ||T1||/||T2|| : 8.5791 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 | | -0.593342 | | 3 1 | 1 2 | 8 | | 0.788620 | +-----------------------------------------------------------------------------+ | 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | -0.025073 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.034263 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.032519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198655 Printed all double excitations greater than 0.023156 ******************************************************************************* -------------------------- 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. 14 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8327625735 22.6606223439 2 0.8370452977 22.7771611956 3 1.2098322623 32.9212105183 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.496645295099782 @@ 4 2 -108.492362570971054 @@ 4 3 -108.119575606354644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1105 % Double Excitation Contribution : 2.8895 % ||T1||/||T2|| : 5.7973 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 | | 0.695867 | | 3 2 | 1 1 | 7 | | 0.695867 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.038620 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.036531 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.036531 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.038620 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.035167 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.035167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197089 Printed all double excitations greater than 0.033997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3049 % Double Excitation Contribution : 2.6951 % ||T1||/||T2|| : 6.0087 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 | | -0.696576 | | 3 2 | 1 1 | 7 | | 0.696576 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.033872 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.033872 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.033872 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.033872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197286 Printed all double excitations greater than 0.032834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.9212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2971 % Double Excitation Contribution : 4.7029 % ||T1||/||T2|| : 4.5015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.975475 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.080148 | | 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | 0.081505 | | 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | 0.081505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195240 Printed all double excitations greater than 0.043372 ******************************************************************************* -------------------------- 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. 14 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8191737871 22.2908526560 2 0.8379352771 22.8013787676 3 1.1998417050 32.6493536253 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.510234081506681 @@ 4 2 -108.491472591549524 @@ 4 3 -108.129566163648491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2290 % Double Excitation Contribution (+/-): 0.1768 % / 0.5941 % ||T1||/||T2|| : 11.3450 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 | | 0.703098 | | 3 2 | 1 1 | 7 | | 0.703098 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 9 1 | (-) 9 | -0.003930 | | 3 2 1 1 | 1 2 1 2 | 1 9 | (-) 305 | 0.003930 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.006666 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.004590 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005181 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007804 | | 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.003959 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.004995 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.009536 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | -0.004469 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.009004 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005181 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007804 | | 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.003959 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.004590 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.006666 | | 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.005139 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.008199 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.010263 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.008199 | | 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.005139 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.007829 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.011715 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.004995 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.009536 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.009004 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.004469 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.007829 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.011715 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (+) 1769 | -0.004792 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.004143 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004986 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (+) 1771 | -0.003568 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.004241 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005626 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.015500 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | 0.004177 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | -0.004284 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.003817 | | 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.003624 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.014450 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.004864 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.009236 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.009308 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.010842 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.004279 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.005041 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007186 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.004401 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.007409 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.010598 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.004450 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.005064 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.004468 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.003820 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.004864 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.009236 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.009308 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.010842 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.003817 | | 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.003624 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (+) 2147 | -0.004792 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.004143 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.004279 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.005041 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.007409 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.010598 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.004450 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.005064 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.004468 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.003820 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.004177 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.004284 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004986 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (+) 2149 | 0.003568 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.004241 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.005626 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.014450 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.004401 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.015500 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007186 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.003686 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.004560 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.008847 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.003686 | | 3 5 5 2 | 1 1 1 1 | 34 17 | (-) 3360 | 0.003695 | | 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | 0.004136 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004560 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.008847 | | 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | -0.004136 | | 5 2 3 5 | 12 1 1 1 | 31 34 | (-) 4037 | -0.003695 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.004187 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.004187 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.004364 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | -0.009551 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | -0.004948 | | 8 5 1 1 | 2 3 1 2 | 2 17 | (-) 4688 | -0.003923 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | -0.012602 | | 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005376 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.004019 | | 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.003904 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.015654 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006320 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.003607 | | 6 5 3 1 | 2 3 1 2 | 16 17 | (+) 4702 | -0.004496 | | 6 5 3 1 | 2 3 1 2 | 16 17 | (-) 4702 | 0.004276 | | 6 5 3 1 | 5 4 1 2 | 19 18 | (-) 4730 | 0.003934 | | 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.004116 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.004364 | | 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.004948 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.004019 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.003607 | | 7 6 2 2 | 2 7 1 1 | 8 35 | (-) 5144 | -0.003923 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.009551 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.015654 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.006320 | | 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.003904 | | 6 6 3 2 | 8 7 1 1 | 22 35 | (+) 5158 | -0.004496 | | 6 6 3 2 | 8 7 1 1 | 22 35 | (-) 5158 | 0.004276 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.012602 | | 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005376 | | 4 6 5 2 | 3 8 1 1 | 25 36 | (-) 5186 | 0.003934 | | 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.004116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199228 Printed all double excitations greater than 0.003512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1327 % Double Excitation Contribution (+/-): 0.1827 % / 0.6846 % ||T1||/||T2|| : 10.6912 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 | | -0.703102 | | 3 2 | 1 1 | 7 | | 0.703102 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008354 | | 3 2 1 1 | 2 1 2 1 | 9 1 | (-) 9 | -0.003971 | | 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.004106 | | 3 2 1 1 | 1 2 1 2 | 1 9 | (-) 305 | -0.003971 | | 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.006752 | | 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.004710 | | 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.006752 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005094 | | 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.009692 | | 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | -0.004520 | | 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.009208 | | 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.006752 | | 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.004710 | | 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.006752 | | 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.005189 | | 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.010217 | | 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | 0.005170 | | 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.005189 | | 4 1 2 2 | 1 5 1 1 | 15 19 | (+) 699 | 0.004625 | | 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | 0.005170 | | 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.005189 | | 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | -0.006048 | | 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.005189 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.007940 | | 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.011937 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.005094 | | 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.009692 | | 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.009208 | | 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.004520 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.007940 | | 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.011937 | | 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.004267 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (+) 1769 | -0.004846 | | 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.004187 | | 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005048 | | 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.004267 | | 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005679 | | 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.018169 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | 0.004211 | | 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | -0.004317 | | 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.004267 | | 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.003854 | | 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.016047 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.004968 | | 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.009401 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.009416 | | 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.010991 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.004319 | | 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.005086 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008137 | | 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.003941 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.007510 | | 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.010743 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.004503 | | 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.005127 | | 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.004507 | | 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.003847 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.004968 | | 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.009401 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.009416 | | 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.010991 | | 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.003854 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (+) 2147 | 0.004846 | | 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.004187 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.004319 | | 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.005086 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.007510 | | 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.010743 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.004503 | | 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.005127 | | 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.004507 | | 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.003847 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004211 | | 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.004317 | | 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.005048 | | 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.004267 | | 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.005679 | | 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.016047 | | 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.003941 | | 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.018169 | | 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.008137 | | 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.003847 | | 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.003847 | | 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.003769 | | 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | -0.004598 | | 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.009009 | | 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.003769 | | 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.004186 | | 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004598 | | 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.009009 | | 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | -0.004186 | | 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.004229 | | 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.004229 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.005314 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | -0.010845 | | 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | -0.008131 | | 8 5 1 1 | 2 3 1 2 | 2 17 | (-) 4688 | -0.003957 | | 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | -0.012770 | | 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005424 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.004073 | | 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.003997 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.017806 | | 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.007340 | | 6 5 3 1 | 2 3 1 2 | 16 17 | (+) 4702 | -0.004533 | | 6 5 3 1 | 2 3 1 2 | 16 17 | (-) 4702 | 0.004325 | | 6 5 3 1 | 5 4 1 2 | 19 18 | (-) 4730 | 0.003984 | | 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.004738 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.005314 | | 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.008131 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.004073 | | 7 6 2 2 | 2 7 1 1 | 8 35 | (-) 5144 | 0.003957 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.010845 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.017806 | | 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.007340 | | 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.003997 | | 6 6 3 2 | 8 7 1 1 | 22 35 | (+) 5158 | 0.004533 | | 6 6 3 2 | 8 7 1 1 | 22 35 | (-) 5158 | -0.004325 | | 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.012770 | | 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | 0.005424 | | 4 6 5 2 | 3 8 1 1 | 25 36 | (-) 5186 | -0.003984 | | 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | 0.004738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.003725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.6494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6934 % Double Excitation Contribution (+/-): 0.3799 % / 0.9267 % ||T1||/||T2|| : 8.6911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | 0.990336 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 1 1 | 31 15 | (+) 563 | -0.029813 | | 1 6 3 5 | 11 1 1 1 | 28 31 | (+) 1168 | -0.029813 | | 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.040233 | | 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.040233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198689 Printed all double excitations greater than 0.022861 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4731894508 12.8761399485 2 0.6430004428 17.4969320958 3 0.7077379303 19.2585287422 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.856218417876065 @@ 5 2 -108.686407425839860 @@ 5 3 -108.621669938294133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8809 % Double Excitation Contribution : 2.1191 % ||T1||/||T2|| : 6.7963 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 | | 0.687676 | | 7 3 | 1 1 | 37 | | -0.687676 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.030880 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.030880 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.034306 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.034306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197870 Printed all double excitations greater than 0.029114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1711 % Double Excitation Contribution : 2.8289 % ||T1||/||T2|| : 5.8609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.383604 | | 6 2 | 1 1 | 29 | | 0.620227 | | 7 3 | 1 1 | 37 | | 0.620227 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 2 2 2 | 26 15 | 824 | 0.012446 | | 5 1 1 1 | 9 3 2 2 | 23 16 | 878 | -0.012079 | | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.010518 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.009141 | | 7 1 3 1 | 6 1 1 2 | 42 14 | 783 | -0.011344 | | 7 1 3 1 | 1 3 1 2 | 37 16 | 892 | 0.007862 | | 7 1 3 1 | 8 3 1 2 | 44 16 | 899 | 0.007862 | | 1 1 5 1 | 5 1 1 2 | 49 14 | 790 | -0.011344 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.009894 | | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.029321 | | 5 2 1 2 | 4 2 1 1 | 4 28 | 1543 | -0.007869 | | 5 2 1 2 | 7 2 1 1 | 7 28 | 1546 | -0.014507 | | 5 2 1 2 | 8 2 1 1 | 8 28 | 1547 | -0.022863 | | 5 2 1 2 | 2 2 2 1 | 16 28 | 1555 | 0.010828 | | 5 2 1 2 | 4 2 2 1 | 18 28 | 1557 | 0.007326 | | 5 2 1 2 | 14 2 2 1 | 28 28 | 1567 | 0.010946 | | 5 2 1 2 | 4 3 1 1 | 4 29 | 1600 | 0.019834 | | 5 2 1 2 | 6 3 1 1 | 6 29 | 1602 | 0.008462 | | 5 2 1 2 | 11 3 1 1 | 11 29 | 1607 | 0.015879 | | 5 2 1 2 | 12 3 1 1 | 12 29 | 1608 | -0.007362 | | 6 2 2 2 | 3 1 1 1 | 31 27 | 1513 | 0.007425 | | 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | 0.025325 | | 7 2 3 2 | 5 2 1 1 | 41 28 | 1580 | 0.024977 | | 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | 0.011253 | | 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | -0.018627 | | 1 2 5 2 | 4 1 1 1 | 48 27 | 1530 | 0.007094 | | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.017778 | | 1 2 5 2 | 10 2 1 1 | 54 28 | 1593 | 0.025444 | | 1 2 5 2 | 11 2 1 1 | 55 28 | 1594 | -0.007419 | | 1 2 5 2 | 12 2 1 1 | 56 28 | 1595 | 0.009607 | | 1 2 5 2 | 7 3 1 1 | 51 29 | 1647 | 0.007528 | | 1 2 5 2 | 6 4 1 1 | 50 30 | 1703 | -0.007021 | | 5 3 1 3 | 7 2 1 1 | 7 35 | 1945 | 0.007425 | | 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | 0.025325 | | 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | -0.018627 | | 5 3 1 3 | 10 2 2 1 | 24 35 | 1962 | 0.007094 | | 5 3 1 3 | 4 3 1 1 | 4 36 | 1999 | 0.010946 | | 5 3 1 3 | 3 3 2 1 | 17 36 | 2012 | 0.024977 | | 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | 0.011253 | | 6 3 2 3 | 5 2 1 1 | 33 35 | 1971 | -0.014507 | | 6 3 2 3 | 6 2 1 1 | 34 35 | 1972 | -0.022863 | | 6 3 2 3 | 2 3 1 1 | 30 36 | 2025 | 0.019834 | | 6 3 2 3 | 4 3 1 1 | 32 36 | 2027 | 0.008462 | | 6 3 2 3 | 6 4 1 1 | 34 37 | 2086 | 0.007528 | | 6 3 2 3 | 5 5 1 1 | 33 38 | 2142 | -0.007021 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.017778 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.029321 | | 7 3 3 3 | 8 2 1 1 | 44 35 | 1982 | -0.007869 | | 7 3 3 3 | 1 3 1 1 | 37 36 | 2032 | 0.025444 | | 7 3 3 3 | 2 3 1 1 | 38 36 | 2033 | -0.007419 | | 7 3 3 3 | 3 3 1 1 | 39 36 | 2034 | 0.009607 | | 7 3 3 3 | 8 3 1 1 | 44 36 | 2039 | 0.015879 | | 1 3 5 3 | 5 2 1 1 | 49 35 | 1987 | 0.010828 | | 1 3 5 3 | 7 2 1 1 | 51 35 | 1989 | 0.007326 | | 1 3 5 3 | 1 3 1 1 | 45 36 | 2040 | -0.007362 | | 5 5 1 5 | 9 3 1 1 | 9 43 | 2403 | -0.016702 | | 5 5 1 5 | 10 3 1 1 | 10 43 | 2404 | 0.011461 | | 5 5 1 5 | 2 3 2 1 | 16 43 | 2410 | -0.016702 | | 5 5 1 5 | 3 3 2 1 | 17 43 | 2411 | 0.011461 | | 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.012876 | | 5 5 1 5 | 10 3 2 1 | 24 43 | 2418 | 0.009972 | | 7 5 3 5 | 4 2 1 1 | 40 42 | 2377 | -0.008752 | | 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.029423 | | 6 2 1 1 | 1 1 1 1 | 1 1 | 3079 | -0.008312 | | 6 2 1 1 | 1 1 2 1 | 9 1 | 3087 | 0.007680 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.033107 | | 6 2 1 1 | 8 2 2 2 | 16 9 | 3414 | 0.010705 | | 6 2 1 1 | 5 3 2 2 | 13 10 | 3451 | 0.010645 | | 5 2 2 1 | 1 1 1 1 | 17 1 | 3095 | 0.010108 | | 5 2 2 1 | 12 1 1 1 | 28 1 | 3106 | 0.010108 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.027454 | | 8 2 3 1 | 2 1 1 1 | 32 1 | 3110 | 0.010537 | | 2 2 5 1 | 6 1 1 2 | 39 8 | 3397 | 0.008593 | | 2 2 5 1 | 4 2 1 2 | 37 9 | 3435 | 0.006976 | | 5 1 2 2 | 7 2 1 1 | 23 16 | 3701 | -0.006862 | | 5 1 2 2 | 5 4 1 1 | 21 18 | 3779 | -0.008423 | | 5 1 2 2 | 3 5 1 1 | 19 19 | 3817 | 0.012351 | | 5 1 2 2 | 14 5 1 1 | 30 19 | 3828 | 0.007119 | | 8 1 3 2 | 2 4 1 1 | 32 18 | 3790 | -0.008423 | | 6 4 1 3 | 8 3 1 1 | 8 30 | 4246 | -0.012351 | | 2 4 5 3 | 4 2 1 1 | 37 29 | 4235 | -0.007119 | | 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | -0.014846 | | 6 6 1 5 | 3 4 1 1 | 3 34 | 4401 | 0.011195 | | 5 6 2 5 | 13 2 1 1 | 29 32 | 4347 | -0.008476 | | 7 3 1 1 | 1 1 1 1 | 1 1 | 4599 | -0.008312 | | 7 3 1 1 | 1 1 2 1 | 9 1 | 4607 | 0.007680 | | 7 3 1 1 | 7 1 2 1 | 15 1 | 4613 | 0.010108 | | 7 3 1 1 | 2 2 1 2 | 2 9 | 4920 | 0.008593 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.033107 | | 7 3 1 1 | 8 2 2 2 | 16 9 | 4934 | 0.010705 | | 7 3 1 1 | 5 3 2 2 | 13 10 | 4971 | 0.010645 | | 5 3 3 1 | 1 1 1 1 | 20 1 | 4618 | -0.010108 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.027454 | | 5 3 3 1 | 13 1 1 1 | 32 1 | 4630 | 0.010537 | | 3 3 5 1 | 7 2 1 2 | 40 9 | 4958 | 0.006976 | | 5 4 3 2 | 4 2 1 1 | 23 16 | 5221 | -0.012351 | | 5 4 3 2 | 9 2 1 1 | 28 16 | 5226 | 0.007119 | | 7 1 1 3 | 5 4 2 1 | 13 21 | 5411 | -0.008423 | | 7 1 1 3 | 3 5 2 1 | 11 22 | 5449 | -0.007119 | | 7 1 1 3 | 8 5 2 1 | 16 22 | 5454 | 0.012351 | | 8 1 2 3 | 2 4 1 1 | 18 21 | 5416 | 0.008423 | | 5 1 3 3 | 1 2 1 1 | 20 19 | 5338 | -0.006862 | | 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | -0.014846 | | 7 7 1 5 | 3 4 1 1 | 3 34 | 5921 | 0.011195 | | 5 7 3 5 | 13 2 1 1 | 32 32 | 5870 | -0.008476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.197151 Printed all double excitations greater than 0.006728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8200 % Double Excitation Contribution : 5.1800 % ||T1||/||T2|| : 4.2784 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 | | 0.946716 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.060421 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.052295 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.090813 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.090813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.194751 Printed all double excitations greater than 0.045519 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3767035801 10.2506258515 2 0.4178142575 11.3693042898 3 0.6709899979 18.2585666347 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.952704288520366 @@ 5 2 -108.911593611104180 @@ 5 3 -108.658417870698486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5318 % Double Excitation Contribution (+/-): 0.1458 % / 0.3224 % ||T1||/||T2|| : 14.5807 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 | | 0.680541 | | 7 3 | 1 1 | 37 | | 0.680541 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.002824 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.002824 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003827 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.003827 | | 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.003892 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003900 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009599 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.004224 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003919 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.003121 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.003367 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005054 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.002800 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003632 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.002966 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005226 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003389 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004364 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.003348 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.004152 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.002839 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011724 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003503 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.002800 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003632 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.002966 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.003348 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.004152 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.002839 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.005226 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003389 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004364 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003339 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.002883 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009599 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009745 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.004224 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003919 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.007943 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003665 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003367 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004414 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003514 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011724 | | 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.003892 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003900 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | -0.003503 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005054 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.003121 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003534 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004096 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003534 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004096 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003822 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.002904 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.002908 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003612 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.002826 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.005889 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005889 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.008595 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.002927 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.008595 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.002927 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.002806 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004429 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003254 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003187 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.002880 | | 6 1 1 2 | 6 4 1 1 | 6 18 | (+) 3764 | 0.003145 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005080 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003492 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.008389 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.003380 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.004949 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004403 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006844 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.008389 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007594 | | 2 4 5 3 | 2 3 1 1 | 35 30 | (+) 4273 | 0.002845 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003492 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003939 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003091 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003822 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.002904 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.002908 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003612 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.002826 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.008595 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.005889 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.002927 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.008595 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.002927 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004429 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003254 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.002806 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003187 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005889 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.008389 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003492 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.002880 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005080 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007594 | | 7 1 1 3 | 3 9 1 1 | 3 26 | (+) 5601 | -0.002845 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003492 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003380 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004949 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004403 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006844 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.008389 | | 3 1 5 3 | 7 3 1 1 | 40 20 | (+) 5398 | 0.003145 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003939 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003091 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003632 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003632 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009745 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.007943 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003665 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004414 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003514 | | 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003339 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.002883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.199531 Printed all double excitations greater than 0.002737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5069 % Double Excitation Contribution (+/-): 0.1215 % / 0.3716 % ||T1||/||T2|| : 14.2054 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 | | -0.685905 | | 7 3 | 1 1 | 37 | | 0.685905 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004069 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004069 | | 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | 0.003960 | | 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.003961 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.011680 | | 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004052 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.003097 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003870 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.009515 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.004200 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.004914 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004752 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.002969 | | 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.002889 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.003884 | | 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.002949 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003809 | | 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.002978 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003285 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004806 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003773 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004413 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.003608 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.004794 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.002982 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012052 | | 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.002856 | | 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003664 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.002970 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003490 | | 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.002949 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003809 | | 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.002978 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.003608 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.004794 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.002982 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003285 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.004806 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003773 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004413 | | 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.002856 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.003884 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.002970 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003490 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008742 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.005503 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.011680 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004329 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.009515 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.003839 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.004200 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.004914 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004052 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012052 | | 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.003960 | | 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003961 | | 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | -0.003664 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004752 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003097 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.003870 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.002969 | | 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.002889 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.002975 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003974 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.002975 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003974 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003897 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.002946 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.002983 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003649 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.002888 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005642 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.008608 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.002939 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004673 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.002907 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004594 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003394 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.003253 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.002815 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003015 | | 6 1 1 2 | 6 4 1 1 | 6 18 | (+) 3764 | -0.003102 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005205 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003589 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003429 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.005158 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.008046 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.003366 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.005724 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.002946 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004468 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.007335 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.003703 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003865 | | 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | 0.003145 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003897 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.002946 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.002983 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003649 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.002888 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004673 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.002815 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.005642 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.008608 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.002939 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004594 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003394 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.002907 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003253 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.003703 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003015 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005205 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (+) 5411 | -0.003146 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.005158 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003589 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003429 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003366 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.005724 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004468 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.007335 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.008046 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.002946 | | 3 1 5 3 | 7 3 1 1 | 40 20 | (+) 5398 | 0.003102 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003865 | | 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003145 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004373 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.004433 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.002814 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003123 | | 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.003676 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003925 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.004509 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004373 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.004433 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.002814 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003123 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008742 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.005503 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004329 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003839 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.003676 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003925 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.004509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.002809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8211 % Double Excitation Contribution (+/-): 0.3739 % / 0.8050 % ||T1||/||T2|| : 9.1557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.245577 | | 5 1 | 1 2 | 15 | | 0.931535 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.037190 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.037190 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.024382 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.024382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.198818 Printed all double excitations greater than 0.021715 ******************************************************************************* -------------------------- 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. 34 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4042979441 11.0015066915 2 0.8083028551 21.9950395493 3 0.8484037564 23.0862405793 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.925109924554093 @@ 6 2 -108.521105013483435 @@ 6 3 -108.481004112274903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7076 % Double Excitation Contribution : 4.2924 % ||T1||/||T2|| : 4.7220 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 | | 0.960353 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 639 | -0.046786 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.105247 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.083367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.195661 Printed all double excitations greater than 0.041436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5403 % Double Excitation Contribution : 3.4597 % ||T1||/||T2|| : 5.2824 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 | | 0.976206 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 2 1 | 16 25 | 1384 | -0.041448 | | 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.044699 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.058908 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.053176 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.059523 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.057451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.196510 Printed all double excitations greater than 0.037201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6773 % Double Excitation Contribution : 5.3227 % ||T1||/||T2|| : 4.2175 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 | | 0.965252 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.097330 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.096570 | | 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.058261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194604 Printed all double excitations greater than 0.046142 ******************************************************************************* -------------------------- 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. 34 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3530720268 9.6075785759 2 0.7920788761 21.5535626211 3 0.8403908040 22.8681970533 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.976335841796526 @@ 6 2 -108.537328992566259 @@ 6 3 -108.489017064657432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9426 % Double Excitation Contribution (+/-): 0.3048 % / 0.7527 % ||T1||/||T2|| : 9.6731 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 | | 0.972800 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.029063 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.040194 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.028938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9406 % Double Excitation Contribution (+/-): 0.3109 % / 0.7485 % ||T1||/||T2|| : 9.6642 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 | | 0.256624 | | 5 2 | 1 1 | 17 | | 0.941050 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.027972 | | 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.025062 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.027154 | | 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.024062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4350 % Double Excitation Contribution (+/-): 0.4274 % / 1.1375 % ||T1||/||T2|| : 7.9309 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 | | 0.927971 | | 5 2 | 1 1 | 17 | | -0.286244 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 11 1 1 | 8 25 | (+) 1376 | 0.031807 | | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.044385 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.034503 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.043019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198429 Printed all double excitations greater than 0.025020 ******************************************************************************* -------------------------- 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. 34 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4042979441 11.0015066915 2 0.8083028551 21.9950395493 3 0.8484037564 23.0862405793 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.925109924554079 @@ 7 2 -108.521105013483435 @@ 7 3 -108.481004112274860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7076 % Double Excitation Contribution : 4.2924 % ||T1||/||T2|| : 4.7220 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 | | 0.960353 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 12 5 1 2 | 12 12 | 639 | -0.046786 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.083367 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.105247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.195661 Printed all double excitations greater than 0.041436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5403 % Double Excitation Contribution : 3.4597 % ||T1||/||T2|| : 5.2824 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 | | 0.976206 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.044699 | | 1 1 5 3 | 13 2 1 1 | 57 19 | 1083 | -0.041448 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.057451 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.053176 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.058908 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.059523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.196510 Printed all double excitations greater than 0.037201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6773 % Double Excitation Contribution : 5.3227 % ||T1||/||T2|| : 4.2175 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 | | 0.965252 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.096570 | | 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.058261 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.097330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194604 Printed all double excitations greater than 0.046142 ******************************************************************************* -------------------------- 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. 34 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3530720268 9.6075785759 2 0.7920788761 21.5535626211 3 0.8403908040 22.8681970533 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.976335841796526 @@ 7 2 -108.537328992566245 @@ 7 3 -108.489017064657403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9426 % Double Excitation Contribution (+/-): 0.3048 % / 0.7527 % ||T1||/||T2|| : 9.6731 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 | | 0.972800 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.028938 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.040194 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.029063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9406 % Double Excitation Contribution (+/-): 0.3109 % / 0.7485 % ||T1||/||T2|| : 9.6642 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 | | 0.256624 | | 5 3 | 1 1 | 20 | | 0.941050 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.027154 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.024062 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.025062 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.027972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4350 % Double Excitation Contribution (+/-): 0.4274 % / 1.1375 % ||T1||/||T2|| : 7.9309 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 | | 0.927971 | | 5 3 | 1 1 | 20 | | -0.286244 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.034503 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.043019 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (+) 1072 | 0.031807 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.044385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198429 Printed all double excitations greater than 0.025020 ******************************************************************************* -------------------------- 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. 15 Start vector guessed from diagonal ... selected element no. 7 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 0.4551063355 12.3840733517 2 0.4731891870 12.8761327709 3 1.0267647129 27.9396890958 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.874301533123955 @@ 8 2 -108.856218681645984 @@ 8 3 -108.302643155730479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2117 % Double Excitation Contribution : 1.7883 % ||T1||/||T2|| : 7.4108 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 | | -0.685960 | | 7 2 | 1 1 | 7 | | 0.685974 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.008978 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.006383 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.011877 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015301 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.007383 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008274 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.007241 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.020214 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.006510 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.007383 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.005656 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008274 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.009167 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.009781 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.007713 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.008454 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.009049 | | 1 3 5 2 | 12 6 1 1 | 56 12 | 683 | -0.005516 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.008453 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.009049 | | 5 2 1 3 | 5 3 1 1 | 5 16 | 860 | 0.005516 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.009782 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.007713 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008085 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.008978 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.006383 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.007245 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.020215 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.006510 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.007384 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.005656 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.011874 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015300 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.007384 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.009167 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.005977 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008085 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.005977 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007960 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006056 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.006073 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007566 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.005899 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.018119 | | 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.005363 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.012446 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.005999 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.018119 | | 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.005363 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.005999 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009591 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.007122 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.006720 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.012446 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.005400 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.017358 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.010267 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.010268 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007020 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.005400 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.017358 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007019 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.008007 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007960 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006056 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.006073 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007567 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.005899 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.012446 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.012447 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.018120 | | 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.005363 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.005999 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.018120 | | 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.005363 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.005999 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009591 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.007122 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.006720 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.010269 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.005400 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.005400 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007019 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.010269 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.017358 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.017358 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007020 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.008006 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.008978 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.015084 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.011888 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.007383 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.012412 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.010195 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.010451 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.006974 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.007383 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.005434 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.013740 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.006383 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.006059 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.006651 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.007883 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.009167 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.009970 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009309 | | 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | -0.005917 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010000 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.006117 | | 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.005353 | | 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.005936 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.008978 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.010453 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.006974 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.007383 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.010196 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.006383 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.015086 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.011888 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.007383 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.006652 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.006059 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.007882 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.009167 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.009969 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009308 | | 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | 0.005916 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.009999 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.006117 | | 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.005935 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.013739 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.012410 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.005434 | | 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.005353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198204 Printed all double excitations greater than 0.005349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8809 % Double Excitation Contribution : 2.1191 % ||T1||/||T2|| : 6.7963 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 | | 0.687677 | | 7 2 | 1 1 | 7 | | 0.687675 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.034301 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.034301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197870 Printed all double excitations greater than 0.029114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9207 % Double Excitation Contribution : 4.0793 % ||T1||/||T2|| : 4.8491 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 | | 0.680247 | | 7 2 | 2 1 | 8 | | 0.680561 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.048600 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.048617 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.041009 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.046504 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.046485 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.040987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.195878 Printed all double excitations greater than 0.040395 ******************************************************************************* -------------------------- 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. 15 Start vector guessed from diagonal ... selected element no. 7 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 0.4178148162 11.3693194924 2 0.4542140035 12.3597917619 3 1.0134815865 27.5782368387 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.911593052419576 @@ 8 2 -108.875193865159872 @@ 8 3 -108.315926282174871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5069 % Double Excitation Contribution (+/-): 0.1215 % / 0.3716 % ||T1||/||T2|| : 14.2053 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 | | 0.685919 | | 7 2 | 1 1 | 7 | | 0.685891 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003809 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005097 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007081 | | 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | 0.002813 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | 0.004069 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.006082 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008561 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.002960 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | 0.004069 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003277 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003634 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.004659 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004230 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.004658 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | -0.003840 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004230 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003277 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003634 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003974 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003810 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008739 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.006080 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.005503 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008560 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004329 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.002961 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005098 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007081 | | 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.002813 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.002975 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003974 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.002975 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003898 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.002947 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.002982 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003649 | | 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.002888 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008610 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.002814 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.002938 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.004674 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.002908 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004594 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.003396 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003253 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005642 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.003015 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003365 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.005722 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.002947 | | 6 1 1 3 | 6 1 1 1 | 6 18 | (+) 1997 | 0.003102 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.005206 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.008047 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005159 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003704 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003926 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | -0.004468 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.007337 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003589 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003428 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003866 | | 5 7 2 5 | 14 3 1 1 | 30 33 | (+) 2621 | -0.003145 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003898 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.002947 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.002982 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003649 | | 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.002888 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005642 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.004674 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008610 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.002938 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004594 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.003395 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.002908 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003253 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.002814 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.003015 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | -0.005206 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (+) 3646 | -0.003147 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005160 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003589 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003364 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.005723 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | -0.004469 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.007337 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003704 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003926 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.008047 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003429 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.002946 | | 3 1 5 2 | 7 6 1 1 | 40 20 | (+) 3631 | 0.003102 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003866 | | 5 6 3 5 | 8 3 1 1 | 27 33 | (+) 4138 | -0.003145 | | 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.002950 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004374 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.004434 | | 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.002979 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.008077 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004329 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004517 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.003607 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.004792 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.004842 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003393 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.003675 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.006579 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.002814 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.003123 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.002982 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003095 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.003871 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004510 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003285 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.004806 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.003774 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004414 | | 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | 0.002856 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004753 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.002970 | | 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.002889 | | 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.002949 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004374 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.004434 | | 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.002978 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008739 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.004841 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.005504 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003392 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004329 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.003676 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.003606 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.004791 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.002814 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.003123 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.008076 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004329 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003094 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.002982 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.003871 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.004510 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003285 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.004806 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.003773 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004413 | | 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | 0.002856 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004752 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.002969 | | 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.002889 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.006578 | | 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | 0.003840 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.002809 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3431 % Double Excitation Contribution (+/-): 0.1510 % / 0.5059 % ||T1||/||T2|| : 12.2974 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 | | 0.689847 | | 7 2 | 1 1 | 7 | | -0.689825 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.016820 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.016820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8433 % Double Excitation Contribution (+/-): 0.2537 % / 0.9030 % ||T1||/||T2|| : 9.2441 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 | | 0.683795 | | 7 2 | 2 1 | 8 | | 0.683775 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.015908 | | 6 3 2 2 | 5 1 1 1 | 33 7 | (-) 375 | -0.004934 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.019994 | | 7 3 3 2 | 4 1 1 1 | 40 7 | (-) 382 | -0.004934 | | 7 3 3 2 | 5 6 1 1 | 41 12 | (+) 668 | -0.004772 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.007516 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.008297 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (+) 858 | 0.017785 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.008297 | | 5 2 1 3 | 5 3 1 1 | 5 16 | (+) 860 | 0.005798 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.007516 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.019992 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.015910 | | 1 2 5 3 | 10 2 1 1 | 54 15 | (+) 852 | -0.004772 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.007414 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.007136 | | 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.009348 | | 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.009580 | | 5 3 2 1 | 2 2 1 1 | 18 2 | (-) 1369 | 0.006496 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.005283 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.009969 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.005283 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005587 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | -0.004868 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.004494 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.008051 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.007944 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.007862 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.005199 | | 8 7 3 5 | 2 2 1 1 | 32 32 | (+) 2583 | 0.005029 | | 7 2 1 1 | 7 2 2 1 | 15 2 | (-) 2886 | -0.006495 | | 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.009347 | | 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.009580 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005588 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.007413 | | 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.009968 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.007135 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | -0.004869 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (+) 3570 | 0.005714 | | 8 1 2 2 | 1 6 1 1 | 17 20 | (+) 3608 | -0.006958 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.004495 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.008050 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.007863 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.005200 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.007944 | | 5 6 3 5 | 10 2 1 1 | 29 32 | (+) 4100 | 0.005028 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.017075 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.014901 | | 8 1 1 1 | 3 4 2 2 | 6 17 | (-) 4757 | 0.004831 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.005692 | | 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.012743 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.009970 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.015073 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.019585 | | 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | -0.004747 | | 7 1 2 1 | 1 3 1 2 | 7 16 | (+) 4733 | -0.004562 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.012657 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.004479 | | 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.006087 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.014596 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.006409 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004520 | | 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.005448 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.006088 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005771 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.008464 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.010635 | | 6 1 3 1 | 7 3 1 2 | 21 16 | (+) 4747 | 0.004322 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.009414 | | 6 1 3 1 | 7 4 1 2 | 21 17 | (-) 4772 | -0.005048 | | 4 1 5 1 | 3 13 1 1 | 25 13 | (-) 4676 | -0.004423 | | 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.005449 | | 7 2 2 2 | 1 5 1 1 | 7 31 | (-) 5108 | -0.004423 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.019586 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | -0.004748 | | 7 2 2 2 | 8 7 1 1 | 14 33 | (+) 5165 | -0.004562 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.005692 | | 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.012743 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.009971 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.015073 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | -0.017075 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.014597 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.004479 | | 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.006087 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.006410 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004520 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.006088 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005772 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.008464 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.010636 | | 8 3 1 3 | 3 1 1 1 | 3 34 | (+) 5179 | 0.004322 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.009415 | | 8 3 1 3 | 3 2 1 1 | 3 35 | (-) 5204 | -0.005048 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (+) 5188 | -0.017785 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.012658 | | 7 3 2 3 | 8 1 1 1 | 14 34 | (+) 5190 | -0.005798 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.014902 | | 6 3 3 3 | 6 1 1 1 | 20 34 | (-) 5196 | 0.004832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198840 Printed all double excitations greater than 0.004302 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 : -109.3294078686265607 Iter. 1: Coupled cluster CCSD energy : -109.3206749830352607 Iter. 2: Coupled cluster CCSD energy : -109.3279579039324148 Iter. 3: Coupled cluster CCSD energy : -109.3289895793129887 Iter. 4: Coupled cluster CCSD energy : -109.3292704355026359 Iter. 5: Coupled cluster CCSD energy : -109.3293113709531070 Iter. 6: Coupled cluster CCSD energy : -109.3293182121524012 Iter. 7: Coupled cluster CCSD energy : -109.3293197456827812 Iter. 8: Coupled cluster CCSD energy : -109.3293198122861298 Iter. 9: Coupled cluster CCSD energy : -109.3293197917020194 Iter. 10: Coupled cluster CCSD energy : -109.3293197930599234 CCSD energy converged to within 0.10D-07 is -109.329319793060 Final 2-norm of the CC vector function: 3.75328754D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9719314534 Total RSTAR energy: -109.3294078686 Total CCSD energy: -109.3293197931 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6915 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6903336478 18.7849341242 2 0.7801060813 21.2277663016 3 0.8296790198 22.5767145793 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.638986145227506 @@ 1 2 -108.549213711803404 @@ 1 3 -108.499640773236990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0012 % Double Excitation Contribution : 5.9988 % ||T1||/||T2|| : 3.9585 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 | | 0.958121 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.051830 | | 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.050926 | | 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.050926 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.092148 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.092148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.193908 Printed all double excitations greater than 0.048985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0953 % Double Excitation Contribution : 5.9047 % ||T1||/||T2|| : 3.9920 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 | | 0.650694 | | 2 2 | 1 1 | 27 | | -0.335685 | | 3 3 | 1 1 | 34 | | -0.335685 | | 5 5 | 1 1 | 41 | | 0.533120 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.056876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.194006 Printed all double excitations greater than 0.048599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6271 % Double Excitation Contribution : 9.3729 % ||T1||/||T2|| : 3.1095 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 | | -0.617363 | | 5 5 | 1 1 | 41 | | 0.719726 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.109539 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.109539 | | 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | -0.078350 | | 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | -0.078350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.190397 Printed all double excitations greater than 0.061230 -------------------------- 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 0.6375779929 17.3493797297 2 0.7387753004 20.1030985438 3 0.7902866237 21.5047929547 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.691741800118706 @@ 1 2 -108.590544492666510 @@ 1 3 -108.539033169315928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5975 % Double Excitation Contribution (+/-): 0.3340 % / 1.0685 % ||T1||/||T2|| : 8.3845 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 | | 0.951781 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.041932 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.041932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.198593 Printed all double excitations greater than 0.023686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6787 % Double Excitation Contribution (+/-): 0.2114 % / 1.1099 % ||T1||/||T2|| : 8.6419 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 | | -0.739115 | | 5 5 | 1 1 | 41 | | -0.617072 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.024447 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.024447 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.023130 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.023130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.022990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8931 % Double Excitation Contribution (+/-): 0.3194 % / 0.7875 % ||T1||/||T2|| : 9.4521 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 | | 0.679111 | | 3 3 | 1 1 | 34 | | 0.679111 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.025948 | | 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | -0.021272 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | -0.021272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021042 ******************************************************************************* -------------------------- 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 0.5355146918 14.5720960298 2 0.7432243913 20.2241644661 3 0.7546050004 20.5338465916 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.793805101219291 @@ 2 2 -108.586095401751763 @@ 2 3 -108.574714792698515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5057 % Double Excitation Contribution : 10.4943 % ||T1||/||T2|| : 2.9204 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 | | 0.929226 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.207449 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.120909 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.085194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.189215 Printed all double excitations greater than 0.064790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9821 % Double Excitation Contribution : 4.0179 % ||T1||/||T2|| : 4.8876 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 | | 0.967758 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.071473 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.048800 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.045038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195941 Printed all double excitations greater than 0.040089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9396 % Double Excitation Contribution : 6.0604 % ||T1||/||T2|| : 3.9371 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 | | -0.214775 | | 2 1 | 1 2 | 8 | | 0.940591 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.067252 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | -0.050482 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.082738 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.084408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.193845 Printed all double excitations greater than 0.049236 ******************************************************************************* -------------------------- 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 0.4430421774 12.0557909116 2 0.7134832224 19.4148660909 3 0.7476320387 20.3441026522 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.886277615617004 @@ 2 2 -108.615836570701759 @@ 2 3 -108.581687754378393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3512 % Double Excitation Contribution (+/-): 0.2318 % / 1.4170 % ||T1||/||T2|| : 7.7233 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 | | 0.967089 | | 6 5 | 2 1 | 32 | | 0.202544 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.035024 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.030319 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.062508 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.027084 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.030049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8864 % Double Excitation Contribution (+/-): 0.2769 % / 0.8367 % ||T1||/||T2|| : 9.4234 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 | | 0.853923 | | 2 1 | 1 2 | 8 | | 0.489534 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.021771 | | 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.022663 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.025561 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.024438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198883 Printed all double excitations greater than 0.021105 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9936 % Double Excitation Contribution (+/-): 0.2721 % / 1.7343 % ||T1||/||T2|| : 6.9886 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 | | -0.478581 | | 2 1 | 1 2 | 8 | | 0.858403 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 6 4 2 1 | 13 44 | (-) 1647 | 0.033660 | | 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.032271 | | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.036753 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.035293 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.038572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197983 Printed all double excitations greater than 0.028329 ******************************************************************************* -------------------------- 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 0.5355146918 14.5720960298 2 0.7432243913 20.2241644661 3 0.7546050004 20.5338465916 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.793805101219291 @@ 3 2 -108.586095401751777 @@ 3 3 -108.574714792698515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5057 % Double Excitation Contribution : 10.4943 % ||T1||/||T2|| : 2.9204 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 | | 0.929226 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.120909 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.207449 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.085194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.189215 Printed all double excitations greater than 0.064790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9821 % Double Excitation Contribution : 4.0179 % ||T1||/||T2|| : 4.8876 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 | | 0.967758 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.071473 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.048800 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.045038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195941 Printed all double excitations greater than 0.040089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9396 % Double Excitation Contribution : 6.0604 % ||T1||/||T2|| : 3.9371 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 | | -0.214775 | | 3 1 | 1 2 | 8 | | 0.940591 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.067252 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | -0.050482 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.084408 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.082738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.193845 Printed all double excitations greater than 0.049236 ******************************************************************************* -------------------------- 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 0.4430421774 12.0557909116 2 0.7134832224 19.4148660909 3 0.7476320387 20.3441026522 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.886277615617004 @@ 3 2 -108.615836570701759 @@ 3 3 -108.581687754378393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3512 % Double Excitation Contribution (+/-): 0.2318 % / 1.4170 % ||T1||/||T2|| : 7.7233 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 | | 0.967089 | | 7 5 | 2 1 | 32 | | 0.202544 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.062508 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.035024 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.027084 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.030319 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.030049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8864 % Double Excitation Contribution (+/-): 0.2769 % / 0.8367 % ||T1||/||T2|| : 9.4234 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 | | 0.853923 | | 3 1 | 1 2 | 8 | | 0.489534 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.021771 | | 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.022663 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.025561 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.024438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198883 Printed all double excitations greater than 0.021105 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9936 % Double Excitation Contribution (+/-): 0.2721 % / 1.7343 % ||T1||/||T2|| : 6.9886 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 | | -0.478581 | | 3 1 | 1 2 | 8 | | 0.858403 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 3 4 1 1 | 20 44 | (-) 1654 | 0.033660 | | 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.032271 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.036753 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.038572 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.035293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197983 Printed all double excitations greater than 0.028329 ******************************************************************************* -------------------------- 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 0.8175632075 22.2470265548 2 0.8228597221 22.3911520503 3 0.9008660255 24.5138115412 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.511756585576705 @@ 4 2 -108.506460070910435 @@ 4 3 -108.428453767574069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4573 % Double Excitation Contribution : 5.5427 % ||T1||/||T2|| : 4.1282 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 | | 0.686140 | | 3 2 | 1 1 | 7 | | 0.686140 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.049540 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.051208 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.049540 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.051208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194378 Printed all double excitations greater than 0.047086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2490 % Double Excitation Contribution : 4.7510 % ||T1||/||T2|| : 4.4775 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 | | -0.689092 | | 3 2 | 1 1 | 7 | | 0.689092 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 9 1 | 9 | 0.009206 | | 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.012088 | | 3 2 1 1 | 1 2 1 2 | 1 9 | 305 | -0.009206 | | 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | -0.012088 | | 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.016787 | | 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.010862 | | 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.010118 | | 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.016787 | | 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | 0.010118 | | 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.024980 | | 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | 0.012867 | | 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.031719 | | 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | 0.011661 | | 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | -0.016787 | | 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | -0.010118 | | 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | 0.010862 | | 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | 0.016787 | | 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | 0.010118 | | 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.017692 | | 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | 0.017692 | | 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | 0.017692 | | 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | 0.017692 | | 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | 0.036429 | | 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | -0.024980 | | 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.031719 | | 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | -0.012867 | | 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | -0.011661 | | 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.036429 | | 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | -0.010572 | | 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.009749 | | 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.010572 | | 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.035923 | | 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | 0.009040 | | 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | 0.010572 | | 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.009839 | | 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.035923 | | 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.023004 | | 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | -0.023562 | | 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.011261 | | 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.025858 | | 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.010533 | | 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | 0.011502 | | 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010072 | | 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.023004 | | 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | 0.023562 | | 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | 0.009839 | | 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | 0.009749 | | 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | -0.011261 | | 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.025858 | | 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | -0.010533 | | 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | -0.011502 | | 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | -0.010072 | | 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | -0.009040 | | 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | 0.010572 | | 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.035923 | | 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.035923 | | 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | -0.010072 | | 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | 0.010072 | | 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.016331 | | 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.013571 | | 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | -0.014673 | | 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | -0.008896 | | 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | -0.033360 | | 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | -0.012866 | | 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | 0.016331 | | 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | -0.013571 | | 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | -0.009378 | | 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | 0.009871 | | 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | -0.009187 | | 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | -0.009378 | | 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.014673 | | 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | 0.008896 | | 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.033360 | | 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | 0.012866 | | 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.009871 | | 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | 0.009187 | | 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | -0.009378 | | 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | 0.009378 | | 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.013426 | | 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | -0.013426 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.032867 | | 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | 0.019090 | | 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | 0.037005 | | 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.017010 | | 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.014741 | | 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | -0.012188 | | 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | -0.009168 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.041158 | | 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.017010 | | 7 5 2 1 | 4 6 1 2 | 10 20 | 4771 | 0.009677 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.032867 | | 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | 0.023243 | | 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | 0.010469 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.032867 | | 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | -0.019090 | | 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | 0.014741 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.032867 | | 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | -0.023243 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.041158 | | 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | -0.017010 | | 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | 0.012188 | | 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | 0.009168 | | 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.037005 | | 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | -0.017010 | | 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | -0.010469 | | 4 7 5 3 | 2 2 1 1 | 24 38 | 5235 | -0.009677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.195191 Printed all double excitations greater than 0.008719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5385 % Double Excitation Contribution : 98.4615 % ||T1||/||T2|| : 0.1250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 4 | | -0.115148 | | 8 5 | 1 1 | 21 | | 0.039661 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.444883 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.840547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.024807 Printed all double excitations greater than 0.198456 ******************************************************************************* -------------------------- 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 0.8062604326 21.9394624041 2 0.8227865391 22.3891606395 3 0.9287303810 25.2720392240 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.523059360483799 @@ 4 2 -108.506533253911869 @@ 4 3 -108.400589412091733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6935 % Double Excitation Contribution (+/-): 0.1842 % / 1.1222 % ||T1||/||T2|| : 8.6915 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 | | 0.701157 | | 3 2 | 1 1 | 7 | | 0.701157 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.025487 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.024075 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.025487 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.024075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198689 Printed all double excitations greater than 0.022860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4273 % Double Excitation Contribution (+/-): 0.2044 % / 1.3683 % ||T1||/||T2|| : 7.9110 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 | | -0.700501 | | 3 2 | 1 1 | 7 | | 0.700501 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.031895 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.027806 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.031895 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.027806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198421 Printed all double excitations greater than 0.025082 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7462 % Double Excitation Contribution (+/-): 0.1126 % / 98.1413 % ||T1||/||T2|| : 0.1333 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 | | 0.089706 | | 3 2 | 1 1 | 7 | | 0.089706 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.478117 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.443777 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.478117 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.443777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.026428 Printed all double excitations greater than 0.198246 ******************************************************************************* -------------------------- 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 0.4616049098 12.5609085549 2 0.6404279171 17.4269301112 3 0.7145014493 19.4425734563 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.867714883217630 @@ 5 2 -108.688891875953004 @@ 5 3 -108.614818343729425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5642 % Double Excitation Contribution : 3.4358 % ||T1||/||T2|| : 5.3014 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 | | 0.682362 | | 7 3 | 1 1 | 37 | | -0.682362 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.038629 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.038629 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.060820 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.037124 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.060820 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.037124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196534 Printed all double excitations greater than 0.037072 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0247 % Double Excitation Contribution : 3.9753 % ||T1||/||T2|| : 4.9148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.399520 | | 6 2 | 1 1 | 29 | | 0.607350 | | 7 3 | 1 1 | 37 | | 0.607350 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.053156 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.053156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.195984 Printed all double excitations greater than 0.039876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1925 % Double Excitation Contribution : 5.8075 % ||T1||/||T2|| : 4.0273 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 | | 0.934847 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.054489 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.069922 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.060316 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.083945 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.083945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.194106 Printed all double excitations greater than 0.048198 ******************************************************************************* -------------------------- 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 0.3633669965 9.8877189509 2 0.4079709368 11.1014539081 3 0.6711126077 18.2619030176 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.965952796561965 @@ 5 2 -108.921348856248741 @@ 5 3 -108.658207185312676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4268 % Double Excitation Contribution (+/-): 0.1454 % / 0.4278 % ||T1||/||T2|| : 13.1703 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 | | 0.679569 | | 7 3 | 1 1 | 37 | | 0.679569 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003087 | | 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003087 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003144 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003999 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.003999 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003144 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.007980 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004112 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005801 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003330 | | 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003162 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003763 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003559 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006368 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003489 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004652 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.003827 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.003351 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010924 | | 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003162 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003763 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.003827 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003351 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003559 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006368 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003489 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004652 | | 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003162 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003386 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.007980 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010262 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.007544 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003811 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004274 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003525 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010924 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005801 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.004112 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003330 | | 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003162 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003777 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004445 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003777 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004445 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003959 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003370 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003284 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004078 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003228 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003455 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008212 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008212 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010211 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003266 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010211 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003266 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003455 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005177 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004267 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004430 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004837 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005098 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004040 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010653 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008637 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003155 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004521 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004114 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009178 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003437 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003382 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010653 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003382 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007587 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004040 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005223 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003959 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003370 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003284 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004078 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003228 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010211 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003455 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004837 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008212 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003266 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003455 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010211 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003266 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005177 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004267 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004430 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008212 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010653 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003382 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004040 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005098 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007587 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004040 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008637 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004114 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.009178 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003437 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010653 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003382 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003155 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004521 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005223 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003763 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003763 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010262 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.007544 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003811 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004274 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003525 | | 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.003028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3895 % Double Excitation Contribution (+/-): 0.1031 % / 0.5074 % ||T1||/||T2|| : 12.7596 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 | | -0.684942 | | 7 3 | 1 1 | 37 | | 0.684942 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004113 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004113 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013392 | | 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004521 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004886 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.010359 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.004808 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005116 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005404 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003672 | | 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003442 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004354 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003717 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003570 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.006083 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003786 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004396 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.004970 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.003674 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.010934 | | 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003274 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003369 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003717 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.004970 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003674 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003570 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006083 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003786 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004396 | | 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003274 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004354 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003369 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.005734 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004002 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013392 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.010359 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.004808 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005116 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004521 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010934 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005404 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.004886 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003672 | | 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003442 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003173 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004102 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003173 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004102 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004094 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003422 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003416 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.004044 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003361 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003510 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008166 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010458 | | 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.003185 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003322 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004944 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005126 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004455 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004617 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004933 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005032 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003620 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004009 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.006183 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.010468 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.003161 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009208 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003295 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004679 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004195 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009438 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003464 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.003308 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003168 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.003925 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005138 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004094 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003422 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003416 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004044 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003361 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004944 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004933 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008166 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003510 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010458 | | 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003185 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003322 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005126 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004455 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004617 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003168 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.003925 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005032 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.006183 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003620 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.003161 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004009 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009208 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004195 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.009438 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003464 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010468 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003308 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003295 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004679 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005138 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004509 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.005977 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003375 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005025 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.004440 | | 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004951 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004031 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006710 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003346 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004509 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.005977 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003375 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005025 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005734 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.004440 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004002 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003346 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004951 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004031 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199389 Printed all double excitations greater than 0.003125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6832 % Double Excitation Contribution (+/-): 0.2458 % / 1.0710 % ||T1||/||T2|| : 8.6569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.307606 | | 1 5 | 2 1 | 46 | | 0.215903 | | 5 1 | 1 2 | 15 | | 0.905346 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.034325 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.034325 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.024742 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.024742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198679 Printed all double excitations greater than 0.022950 ******************************************************************************* -------------------------- 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 0.4024950078 10.9524463006 2 0.7993441960 21.7512620321 3 0.8472171416 23.0539511493 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.926824785232739 @@ 6 2 -108.529975597105775 @@ 6 3 -108.482102651462000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3380 % Double Excitation Contribution : 5.6620 % ||T1||/||T2|| : 4.0819 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 | | 0.952871 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.135743 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.085694 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.048566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.194255 Printed all double excitations greater than 0.047590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0620 % Double Excitation Contribution : 4.9380 % ||T1||/||T2|| : 4.3876 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 | | 0.967353 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.045864 | | 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.045340 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.053120 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.046927 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.069870 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.048545 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.059134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.194999 Printed all double excitations greater than 0.044443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4109 % Double Excitation Contribution : 7.5891 % ||T1||/||T2|| : 3.4895 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 | | 0.944640 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.104061 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.097070 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.062081 | | 3 4 5 1 | 5 2 1 2 | 38 5 | 4524 | 0.063542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.192261 Printed all double excitations greater than 0.055097 ******************************************************************************* -------------------------- 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 0.3505465527 9.5388569297 2 0.7846842378 21.3523442773 3 0.8332391139 22.6735896660 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.978773240333709 @@ 6 2 -108.544635555295187 @@ 6 3 -108.496080679199366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7832 % Double Excitation Contribution (+/-): 0.2332 % / 0.9836 % ||T1||/||T2|| : 9.0101 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 | | 0.970707 | | 6 1 | 2 2 | 10 | | 0.202524 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.028477 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.048222 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.026568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6545 % Double Excitation Contribution (+/-): 0.2563 % / 1.0892 % ||T1||/||T2|| : 8.5627 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 | | 0.201756 | | 5 2 | 1 1 | 17 | | 0.953661 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.025731 | | 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.023340 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.025298 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.030002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6601 % Double Excitation Contribution (+/-): 0.2088 % / 2.1311 % ||T1||/||T2|| : 6.4603 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 | | 0.920328 | | 5 2 | 1 1 | 17 | | -0.223686 | | 6 1 | 2 2 | 10 | | -0.268556 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.036486 | | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.048221 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.044561 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.031516 | | 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.047998 | | 3 4 5 1 | 5 2 1 2 | 38 5 | (-) 4524 | 0.036007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197646 Printed all double excitations greater than 0.030594 ******************************************************************************* -------------------------- 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 0.4024950078 10.9524463006 2 0.7993441960 21.7512620321 3 0.8472171416 23.0539511493 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.926824785232739 @@ 7 2 -108.529975597105789 @@ 7 3 -108.482102651462000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3380 % Double Excitation Contribution : 5.6620 % ||T1||/||T2|| : 4.0819 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 | | 0.952871 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.085694 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.135743 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.048566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.194255 Printed all double excitations greater than 0.047590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0620 % Double Excitation Contribution : 4.9380 % ||T1||/||T2|| : 4.3876 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 | | 0.967353 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.045864 | | 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.045340 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.048545 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.059134 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.046927 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.053120 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.069870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.194999 Printed all double excitations greater than 0.044443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4109 % Double Excitation Contribution : 7.5891 % ||T1||/||T2|| : 3.4895 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 | | 0.944640 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.097070 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.104061 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.062081 | | 8 4 3 1 | 1 2 1 2 | 31 5 | 2357 | 0.063542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.192261 Printed all double excitations greater than 0.055097 ******************************************************************************* -------------------------- 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 0.3505465527 9.5388569297 2 0.7846842378 21.3523442773 3 0.8332391139 22.6735896660 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.978773240333695 @@ 7 2 -108.544635555295187 @@ 7 3 -108.496080679199366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7832 % Double Excitation Contribution (+/-): 0.2332 % / 0.9836 % ||T1||/||T2|| : 9.0101 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 | | 0.970707 | | 7 1 | 2 2 | 10 | | 0.202524 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.026568 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.048222 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.028477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6545 % Double Excitation Contribution (+/-): 0.2563 % / 1.0892 % ||T1||/||T2|| : 8.5627 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 | | 0.201756 | | 5 3 | 1 1 | 20 | | 0.953661 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.025298 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.030002 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.025731 | | 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.023340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6601 % Double Excitation Contribution (+/-): 0.2088 % / 2.1311 % ||T1||/||T2|| : 6.4603 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 | | 0.920328 | | 5 3 | 1 1 | 20 | | -0.223686 | | 7 1 | 2 2 | 10 | | -0.268556 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.044561 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.031516 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.036486 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.048221 | | 8 4 3 1 | 1 2 1 2 | 31 5 | (-) 2357 | 0.036007 | | 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.047998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197646 Printed all double excitations greater than 0.030594 ******************************************************************************* -------------------------- 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 0.4470023988 12.1635540177 2 0.4616050348 12.5609119563 3 1.0089838461 27.4558470989 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.882317394215320 @@ 8 2 -108.867714758218469 @@ 8 3 -108.320335946921702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6020 % Double Excitation Contribution : 2.3980 % ||T1||/||T2|| : 6.3797 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 | | -0.683339 | | 7 2 | 1 1 | 7 | | 0.683339 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011755 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.010230 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.015121 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.014181 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009676 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008036 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.007697 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.021329 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.006557 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009676 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008036 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013538 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.012571 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.007401 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.009592 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.009222 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.009592 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.009222 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.012571 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.007401 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007955 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011755 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.010230 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.007697 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.021329 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.006557 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009676 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.015121 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.014181 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009676 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013538 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007955 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008094 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007071 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.006965 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007804 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006711 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.020599 | | 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.006312 | | 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | -0.006510 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.016475 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.006443 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.020599 | | 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.006312 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.006443 | | 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.006510 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009794 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.009045 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009260 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.016475 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.006281 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.006281 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.021607 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | 0.006755 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.012334 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.012334 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008144 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.021607 | | 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.006755 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008144 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011011 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008094 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007071 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.006965 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007804 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006711 | | 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.006510 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.016475 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.016475 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.020599 | | 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.006312 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.006443 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.020599 | | 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.006312 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.006443 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009794 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.009045 | | 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | 0.006510 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009259 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.012334 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.006281 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008144 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.006281 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.012334 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.021607 | | 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.006755 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.021607 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | -0.006755 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008144 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011011 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.011755 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.011105 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018491 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009676 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.013229 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.010956 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011343 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009676 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006446 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.016208 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.010230 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.007486 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.006772 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.009726 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013538 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.012096 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.008795 | | 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | -0.006611 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010887 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007058 | | 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.006340 | | 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006820 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.011755 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011343 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009676 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.010956 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.010230 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.011104 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018491 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009676 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.006772 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.007486 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.009726 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013538 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.012096 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.008795 | | 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | 0.006611 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010887 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007058 | | 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006820 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.016208 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.013229 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006446 | | 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.006340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197587 Printed all double excitations greater than 0.006194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5642 % Double Excitation Contribution : 3.4358 % ||T1||/||T2|| : 5.3015 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 | | 0.682360 | | 7 2 | 1 1 | 7 | | 0.682360 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.060816 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.037126 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.060816 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.037126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.196534 Printed all double excitations greater than 0.037072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3235 % Double Excitation Contribution : 8.6765 % ||T1||/||T2|| : 3.2443 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 | | 0.662715 | | 7 2 | 2 1 | 8 | | 0.662995 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.073478 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.073501 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.067569 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.077905 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.077881 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.067545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.191127 Printed all double excitations greater than 0.058912 ******************************************************************************* -------------------------- 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 0.4079714463 11.1014677709 2 0.4412965807 12.0082908083 3 0.9330764232 25.3903010498 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.921348346799931 @@ 8 2 -108.888023212348031 @@ 8 3 -108.396243369827545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3896 % Double Excitation Contribution (+/-): 0.1031 % / 0.5074 % ||T1||/||T2|| : 12.7599 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 | | 0.684938 | | 7 2 | 1 1 | 7 | | 0.684939 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003716 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.004562 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006603 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | 0.004113 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.007541 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008438 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | 0.004113 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003128 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003547 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.005905 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004236 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.005905 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004236 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003128 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003547 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004103 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003716 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005737 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.007541 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004002 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008438 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004562 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006603 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003174 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004103 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003174 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004094 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003421 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003416 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004044 | | 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.003360 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010458 | | 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003185 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003511 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004930 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003322 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.004943 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005125 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004454 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004618 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008164 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | 0.003162 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.009206 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003294 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004678 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.005032 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003168 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010468 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | 0.003309 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006183 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003924 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004030 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | -0.004195 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.009438 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003464 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003620 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004009 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005138 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004094 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003422 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003416 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004044 | | 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.003360 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008164 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.004943 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010458 | | 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003185 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003322 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005125 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004454 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003511 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004618 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004930 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | -0.005032 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006183 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003168 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | -0.003162 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003620 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.009206 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | -0.004195 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.009438 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003464 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003924 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004030 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010469 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | 0.003309 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004009 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003294 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004678 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005138 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004509 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.005978 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.007827 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006539 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.003886 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.004966 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005206 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004951 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.007797 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.003376 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005025 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.003674 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.004885 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006711 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003569 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006084 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.003785 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004397 | | 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | 0.003274 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005406 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003672 | | 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | -0.003153 | | 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003442 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004509 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.005978 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005737 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004002 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005206 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004951 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.004966 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.003376 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005025 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.007827 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006539 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.003674 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.004885 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006711 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003569 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006084 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.003785 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004397 | | 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | 0.003274 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005406 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003672 | | 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003442 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.007797 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.003886 | | 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | -0.003153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.199389 Printed all double excitations greater than 0.003125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0084 % Double Excitation Contribution (+/-): 0.1274 % / 0.8642 % ||T1||/||T2|| : 9.9924 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 | | 0.687892 | | 7 2 | 1 1 | 7 | | -0.687893 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.030801 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.030801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199006 Printed all double excitations greater than 0.019916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9525 % Double Excitation Contribution (+/-): 0.6759 % / 94.3717 % ||T1||/||T2|| : 0.2283 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 | | -0.161769 | | 8 1 | 1 2 | 4 | | 0.140779 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.660535 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.660521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.044508 Printed all double excitations greater than 0.194985 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 : -109.3293197930599234 Iter. 1: Coupled cluster CC3 energy : -109.3458838709989323 Iter. 2: Coupled cluster CC3 energy : -109.3449943728037965 Iter. 3: Coupled cluster CC3 energy : -109.3454538702613945 Iter. 4: Coupled cluster CC3 energy : -109.3454780668904789 Iter. 5: Coupled cluster CC3 energy : -109.3454800890038570 Iter. 6: Coupled cluster CC3 energy : -109.3454819307353176 Iter. 7: Coupled cluster CC3 energy : -109.3454826793557402 Iter. 8: Coupled cluster CC3 energy : -109.3454827566219620 Iter. 9: Coupled cluster CC3 energy : -109.3454827778274421 Iter. 10: Coupled cluster CC3 energy : -109.3454827842736847 CC3 energy converged to within 0.10D-07 is -109.345482784274 Final 2-norm of the CC vector function: 1.42146895D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9719314534 Total RSTAR energy: -109.3293197931 Total CC3 energy: -109.3454827843 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6915 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.829679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6862236454 18.6730952688 2 0.7744120940 21.0728250272 3 0.8128278792 22.1181717162 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.659259138877545 @@ 1 2 -108.571070690255524 @@ 1 3 -108.532654905122314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9495 % Double Excitation Contribution : 8.0505 % ||T1||/||T2|| : 3.3796 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 | | 0.948099 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.062644 | | 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.060674 | | 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.060674 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.108778 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.108778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.191781 Printed all double excitations greater than 0.056747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6014 % Double Excitation Contribution : 9.3986 % ||T1||/||T2|| : 3.1048 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 | | 0.625891 | | 2 2 | 1 1 | 27 | | -0.340065 | | 3 3 | 1 1 | 34 | | -0.340065 | | 5 5 | 1 1 | 41 | | 0.526970 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.106969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.190370 Printed all double excitations greater than 0.061314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.0763 % Double Excitation Contribution : 45.9237 % ||T1||/||T2|| : 1.0851 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 | | -0.475686 | | 5 5 | 1 1 | 41 | | 0.551971 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 31 31 | 1981 | 0.177575 | | 7 7 5 5 | 1 1 1 1 | 31 31 | 2722 | 0.177575 | | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.360306 | | 6 6 1 1 | 2 1 2 2 | 10 9 | 4950 | -0.149207 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.360306 | | 7 7 1 1 | 2 1 2 2 | 10 9 | 5770 | -0.149207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.147073 Printed all double excitations greater than 0.135534 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= 0.812828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686241 18.673561 2 0.774458 21.074062 3 0.813103 22.125647 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= 0.813103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686241 18.673567 2 0.774457 21.074049 3 0.813100 22.125578 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.532382732846216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9645 % Double Excitation Contribution : 8.0355 % ||T1||/||T2|| : 3.3830 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 | | 0.948178 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.062556 | | 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.060618 | | 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.060618 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.108663 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.108663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.191796 Printed all double excitations greater than 0.056694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6386 % Double Excitation Contribution : 9.3614 % ||T1||/||T2|| : 3.1116 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 | | 0.626173 | | 2 2 | 1 1 | 27 | | -0.340003 | | 3 3 | 1 1 | 34 | | -0.340003 | | 5 5 | 1 1 | 41 | | 0.527048 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.106341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.190409 Printed all double excitations greater than 0.061193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.8846 % Double Excitation Contribution : 45.1154 % ||T1||/||T2|| : 1.1030 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 | | -0.479860 | | 5 5 | 1 1 | 41 | | 0.555766 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 31 31 | 1981 | 0.175948 | | 7 7 5 5 | 1 1 1 1 | 31 31 | 2722 | 0.175948 | | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.355691 | | 6 6 1 1 | 2 1 2 2 | 10 9 | 4950 | -0.147791 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.355691 | | 7 7 1 1 | 2 1 2 2 | 10 9 | 5770 | -0.147791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.148168 Printed all double excitations greater than 0.134336 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= 0.774457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686275 18.674480 2 0.774561 21.076864 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= 0.774561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686275 18.674482 2 0.774560 21.076859 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.570922451397450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9972 % Double Excitation Contribution : 8.0028 % ||T1||/||T2|| : 3.3905 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 | | 0.948355 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.062357 | | 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.060467 | | 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.060467 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.108384 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.108384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.191830 Printed all double excitations greater than 0.056579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7250 % Double Excitation Contribution : 9.2750 % ||T1||/||T2|| : 3.1276 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 | | 0.626776 | | 2 2 | 1 1 | 27 | | -0.339922 | | 3 3 | 1 1 | 34 | | -0.339922 | | 5 5 | 1 1 | 41 | | 0.527205 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.061049 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.104806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.190499 Printed all double excitations greater than 0.060910 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.686275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686364 18.676909 Converged root to diff. -0.000089 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.659118985053155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0741 % Double Excitation Contribution : 7.9259 % ||T1||/||T2|| : 3.4084 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 | | 0.948766 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.061946 | | 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.060150 | | 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.060150 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.107806 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.107806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.191911 Printed all double excitations greater than 0.056306 -------------------------- 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= 0.790287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6341516094 17.2561430902 2 0.7358912424 20.0246193340 3 0.7842710742 21.3411015248 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.711331174894838 @@ 1 2 -108.609591541861590 @@ 1 3 -108.561211710076080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2164 % Double Excitation Contribution (+/-): 0.4228 % / 1.3607 % ||T1||/||T2|| : 7.4208 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 | | 0.948573 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.048476 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.048476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.198208 Printed all double excitations greater than 0.026710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3218 % Double Excitation Contribution (+/-): 0.2578 % / 1.4205 % ||T1||/||T2|| : 7.6542 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 | | -0.735382 | | 5 5 | 1 1 | 41 | | -0.616806 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.026472 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.026472 | | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.026837 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.026837 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.029030 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.029030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198315 Printed all double excitations greater than 0.025909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5766 % Double Excitation Contribution (+/-): 0.4352 % / 0.9882 % ||T1||/||T2|| : 8.3219 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 | | 0.680921 | | 3 3 | 1 1 | 34 | | 0.680921 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.030329 | | 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | -0.026061 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | -0.026061 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.026394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023861 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= 0.784271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634143 17.255902 2 0.735887 20.024514 3 0.784280 21.341350 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.561202594121440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2164 % Double Excitation Contribution (+/-): 0.4228 % / 1.3608 % ||T1||/||T2|| : 7.4206 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 | | 0.948590 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.048478 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.048478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.198208 Printed all double excitations greater than 0.026711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3218 % Double Excitation Contribution (+/-): 0.2578 % / 1.4204 % ||T1||/||T2|| : 7.6543 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 | | -0.735390 | | 5 5 | 1 1 | 41 | | -0.616820 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.026471 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.026471 | | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.026837 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.026837 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.029031 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.029031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198315 Printed all double excitations greater than 0.025909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5766 % Double Excitation Contribution (+/-): 0.4352 % / 0.9882 % ||T1||/||T2|| : 8.3219 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 | | 0.680923 | | 3 3 | 1 1 | 34 | | 0.680923 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.030329 | | 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | -0.026061 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | -0.026061 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.026394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023861 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= 0.735887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634199 17.257429 2 0.735950 20.026222 Converged root to diff. -0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.609532640143996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2236 % Double Excitation Contribution (+/-): 0.4210 % / 1.3555 % ||T1||/||T2|| : 7.4359 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 | | 0.948687 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.048351 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.048351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.198216 Printed all double excitations greater than 0.026657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3288 % Double Excitation Contribution (+/-): 0.2567 % / 1.4145 % ||T1||/||T2|| : 7.6706 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 | | -0.735393 | | 5 5 | 1 1 | 41 | | -0.616903 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.026386 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.026386 | | 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.026800 | | 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.026800 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.028937 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.028937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025855 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.634199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634297 17.260110 Converged root to diff. -0.000098 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.711185409843822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2376 % Double Excitation Contribution (+/-): 0.4177 % / 1.3447 % ||T1||/||T2|| : 7.4660 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 | | 0.948829 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.048094 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.048094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.198230 Printed all double excitations greater than 0.026551 ******************************************************************************* -------------------------- 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= 0.754605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5297702523 14.4157818781 2 0.7352503468 20.0071796764 3 0.7501053000 20.4114035155 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.815712531982797 @@ 2 2 -108.610232437507591 @@ 2 3 -108.595377484301636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6566 % Double Excitation Contribution : 15.3434 % ||T1||/||T2|| : 2.3489 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 | | 0.902952 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.261894 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.152955 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.114354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.184018 Printed all double excitations greater than 0.078341 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0048 % Double Excitation Contribution : 4.9952 % ||T1||/||T2|| : 4.3611 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 | | 0.969637 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.081807 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.057839 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.047668 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.054933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194941 Printed all double excitations greater than 0.044700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4275 % Double Excitation Contribution : 8.5725 % ||T1||/||T2|| : 3.2658 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 | | 0.948467 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.080801 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.078560 | | 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.064419 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.096550 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.100465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.191235 Printed all double excitations greater than 0.058558 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= 0.750105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.529784 14.416143 2 0.735264 20.007549 3 0.750112 20.411586 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.595370786137565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6631 % Double Excitation Contribution : 15.3369 % ||T1||/||T2|| : 2.3495 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 | | 0.902990 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.261833 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.152914 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.114329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.184025 Printed all double excitations greater than 0.078325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0049 % Double Excitation Contribution : 4.9951 % ||T1||/||T2|| : 4.3611 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 | | 0.969624 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.081806 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.057838 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.047655 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.054930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194941 Printed all double excitations greater than 0.044700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4307 % Double Excitation Contribution : 8.5693 % ||T1||/||T2|| : 3.2664 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 | | 0.948468 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.080777 | | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.078525 | | 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.064401 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.096526 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.100440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.191239 Printed all double excitations greater than 0.058547 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= 0.735264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.529821 14.417157 2 0.735323 20.009157 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.610159778988987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6919 % Double Excitation Contribution : 15.3081 % ||T1||/||T2|| : 2.3521 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 | | 0.903151 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.261533 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.152709 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.114201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.184056 Printed all double excitations greater than 0.078251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0106 % Double Excitation Contribution : 4.9894 % ||T1||/||T2|| : 4.3638 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 | | 0.969653 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.081741 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.057784 | | 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.047613 | | 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.054873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194947 Printed all double excitations greater than 0.044674 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.529821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530337 14.431213 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.530337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530336 14.431185 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.815146489820407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0655 % Double Excitation Contribution : 14.9345 % ||T1||/||T2|| : 2.3866 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 | | 0.905232 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.257608 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.150348 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.112173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.184462 Printed all double excitations greater than 0.077290 ******************************************************************************* -------------------------- 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= 0.747632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4417947836 12.0218475978 2 0.7077353258 19.2584578695 3 0.7409757022 20.1629745215 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.903688000699475 @@ 2 2 -108.637747458468084 @@ 2 3 -108.604507082121074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7711 % Double Excitation Contribution (+/-): 0.2966 % / 1.9323 % ||T1||/||T2|| : 6.6231 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 | | 0.964020 | | 6 5 | 2 1 | 32 | | 0.203086 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.040710 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.036946 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.079274 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031310 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.040006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197759 Printed all double excitations greater than 0.029859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5796 % Double Excitation Contribution (+/-): 0.3448 % / 1.0756 % ||T1||/||T2|| : 8.3308 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 | | 0.882606 | | 2 1 | 1 2 | 8 | | 0.432556 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.026481 | | 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.024891 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031083 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.026000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198575 Printed all double excitations greater than 0.023836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3492 % Double Excitation Contribution (+/-): 0.5965 % / 4.0543 % ||T1||/||T2|| : 4.5279 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 | | -0.442023 | | 2 1 | 1 2 | 8 | | 0.863153 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.104523 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.048275 | | 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.046150 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.046192 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.078062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195294 Printed all double excitations greater than 0.043131 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= 0.740976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441786 12.021597 2 0.707742 19.258632 3 0.740970 20.162824 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.604512598400262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7711 % Double Excitation Contribution (+/-): 0.2965 % / 1.9323 % ||T1||/||T2|| : 6.6231 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 | | 0.964020 | | 6 5 | 2 1 | 32 | | 0.203084 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.040712 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.036945 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.079275 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031310 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.040004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197759 Printed all double excitations greater than 0.029859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5793 % Double Excitation Contribution (+/-): 0.3448 % / 1.0759 % ||T1||/||T2|| : 8.3299 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 | | 0.882457 | | 2 1 | 1 2 | 8 | | 0.432857 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.026476 | | 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.024896 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031082 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.026014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198574 Printed all double excitations greater than 0.023839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3495 % Double Excitation Contribution (+/-): 0.5965 % / 4.0540 % ||T1||/||T2|| : 4.5280 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 | | -0.442247 | | 2 1 | 1 2 | 8 | | 0.863040 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.104518 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.048275 | | 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.046148 | | 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.046187 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.078061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195294 Printed all double excitations greater than 0.043130 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= 0.707742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441843 12.023152 2 0.707848 19.261522 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= 0.707848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441843 12.023156 2 0.707848 19.261519 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.637634956923733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7795 % Double Excitation Contribution (+/-): 0.2955 % / 1.9250 % ||T1||/||T2|| : 6.6359 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 | | 0.964070 | | 6 5 | 2 1 | 32 | | 0.203048 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.040610 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.036842 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.079057 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031237 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.039903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197767 Printed all double excitations greater than 0.029803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5851 % Double Excitation Contribution (+/-): 0.3438 % / 1.0711 % ||T1||/||T2|| : 8.3473 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 | | 0.882146 | | 2 1 | 1 2 | 8 | | 0.433547 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.026421 | | 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.024863 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.030953 | | 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.025976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198580 Printed all double excitations greater than 0.023790 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.441843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.442171 12.032095 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.442171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.442172 12.032104 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.903311072629137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8322 % Double Excitation Contribution (+/-): 0.2900 % / 1.8778 % ||T1||/||T2|| : 6.7178 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 | | 0.964390 | | 6 5 | 2 1 | 32 | | 0.202783 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.040039 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.036271 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.077599 | | 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.030846 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.039080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197820 Printed all double excitations greater than 0.029447 ******************************************************************************* -------------------------- 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= 0.754605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5297702523 14.4157818781 2 0.7352503468 20.0071796764 3 0.7501053000 20.4114035155 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.815712531982797 @@ 3 2 -108.610232437507591 @@ 3 3 -108.595377484301636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6566 % Double Excitation Contribution : 15.3434 % ||T1||/||T2|| : 2.3489 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 | | 0.902952 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.152955 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.261894 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.114354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.184018 Printed all double excitations greater than 0.078341 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0048 % Double Excitation Contribution : 4.9952 % ||T1||/||T2|| : 4.3611 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 | | 0.969637 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.081807 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.057839 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.047668 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.054933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194941 Printed all double excitations greater than 0.044700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4275 % Double Excitation Contribution : 8.5725 % ||T1||/||T2|| : 3.2658 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 | | 0.948467 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.080801 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.078560 | | 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.064419 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.100465 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.096550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.191235 Printed all double excitations greater than 0.058558 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= 0.750105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.529784 14.416143 2 0.735264 20.007549 3 0.750112 20.411586 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.595370786137565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6631 % Double Excitation Contribution : 15.3369 % ||T1||/||T2|| : 2.3495 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 | | 0.902990 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.152914 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.261833 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.114329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.184025 Printed all double excitations greater than 0.078325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0049 % Double Excitation Contribution : 4.9951 % ||T1||/||T2|| : 4.3611 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 | | 0.969624 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.081806 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.057838 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.047655 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.054930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194941 Printed all double excitations greater than 0.044700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4307 % Double Excitation Contribution : 8.5693 % ||T1||/||T2|| : 3.2664 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 | | 0.948468 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.080777 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.078525 | | 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.064401 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.100440 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.096526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.191239 Printed all double excitations greater than 0.058547 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= 0.735264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.529821 14.417157 2 0.735323 20.009157 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.610159778988987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6919 % Double Excitation Contribution : 15.3081 % ||T1||/||T2|| : 2.3521 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 | | 0.903151 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.152709 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.261533 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.114201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.184056 Printed all double excitations greater than 0.078251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0106 % Double Excitation Contribution : 4.9894 % ||T1||/||T2|| : 4.3638 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 | | 0.969653 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.081741 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.057784 | | 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.047613 | | 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.054873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194947 Printed all double excitations greater than 0.044674 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.529821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530337 14.431213 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.530337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530336 14.431185 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.815146489820407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0655 % Double Excitation Contribution : 14.9345 % ||T1||/||T2|| : 2.3866 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 | | 0.905232 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.150348 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.257608 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.112173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.184462 Printed all double excitations greater than 0.077290 ******************************************************************************* -------------------------- 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= 0.747632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4417947836 12.0218475978 2 0.7077353258 19.2584578695 3 0.7409757022 20.1629745215 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.903688000699475 @@ 3 2 -108.637747458468070 @@ 3 3 -108.604507082121074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7711 % Double Excitation Contribution (+/-): 0.2966 % / 1.9323 % ||T1||/||T2|| : 6.6231 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 | | 0.964020 | | 7 5 | 2 1 | 32 | | 0.203086 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.079274 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.040710 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031310 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.036946 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.040006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197759 Printed all double excitations greater than 0.029859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5796 % Double Excitation Contribution (+/-): 0.3448 % / 1.0756 % ||T1||/||T2|| : 8.3308 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 | | 0.882606 | | 3 1 | 1 2 | 8 | | 0.432556 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.026481 | | 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.024891 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031083 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.026000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198575 Printed all double excitations greater than 0.023836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3492 % Double Excitation Contribution (+/-): 0.5965 % / 4.0543 % ||T1||/||T2|| : 4.5279 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 | | -0.442023 | | 3 1 | 1 2 | 8 | | 0.863153 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.104523 | | 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | -0.046150 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.046192 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.048275 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.078062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195294 Printed all double excitations greater than 0.043131 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= 0.740976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441786 12.021597 2 0.707742 19.258632 3 0.740970 20.162824 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.604512598400277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7711 % Double Excitation Contribution (+/-): 0.2965 % / 1.9323 % ||T1||/||T2|| : 6.6231 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 | | 0.964020 | | 7 5 | 2 1 | 32 | | 0.203084 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.079275 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.040712 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031310 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.036945 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.040004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197759 Printed all double excitations greater than 0.029859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5793 % Double Excitation Contribution (+/-): 0.3448 % / 1.0759 % ||T1||/||T2|| : 8.3299 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 | | 0.882457 | | 3 1 | 1 2 | 8 | | 0.432857 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.026476 | | 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.024896 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031082 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.026014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198574 Printed all double excitations greater than 0.023839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3495 % Double Excitation Contribution (+/-): 0.5965 % / 4.0540 % ||T1||/||T2|| : 4.5280 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 | | -0.442247 | | 3 1 | 1 2 | 8 | | 0.863040 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.104518 | | 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | -0.046148 | | 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.046187 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.048275 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.078061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195294 Printed all double excitations greater than 0.043130 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= 0.707742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441843 12.023152 2 0.707848 19.261522 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= 0.707848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441843 12.023156 2 0.707848 19.261519 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.637634956923733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7795 % Double Excitation Contribution (+/-): 0.2955 % / 1.9250 % ||T1||/||T2|| : 6.6359 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 | | 0.964070 | | 7 5 | 2 1 | 32 | | 0.203048 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.079057 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.040610 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031237 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.036842 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.039903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.197767 Printed all double excitations greater than 0.029803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5851 % Double Excitation Contribution (+/-): 0.3438 % / 1.0711 % ||T1||/||T2|| : 8.3473 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 | | 0.882146 | | 3 1 | 1 2 | 8 | | 0.433547 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.026421 | | 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.024863 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.030953 | | 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.025976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198580 Printed all double excitations greater than 0.023790 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.441843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.442171 12.032095 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.442171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.442172 12.032104 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.903311072629137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8322 % Double Excitation Contribution (+/-): 0.2900 % / 1.8778 % ||T1||/||T2|| : 6.7178 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 | | 0.964390 | | 7 5 | 2 1 | 32 | | 0.202783 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.077599 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.040039 | | 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.030846 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.036271 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.039080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197820 Printed all double excitations greater than 0.029447 ******************************************************************************* -------------------------- 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= 0.900866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7924973426 21.5649496735 2 0.8096330917 22.0312371265 3 0.8146475619 22.1676878027 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.552985441722754 @@ 4 2 -108.535849692605652 @@ 4 3 -108.530835222368069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2951 % Double Excitation Contribution : 98.7049 % ||T1||/||T2|| : 0.1145 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 | | -0.052621 | | 3 2 | 1 1 | 7 | | -0.052621 | | 4 1 | 1 2 | 4 | | -0.079481 | | 8 5 | 1 1 | 21 | | 0.028452 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.386390 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.868551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.022761 Printed all double excitations greater than 0.198701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7896 % Double Excitation Contribution : 8.2104 % ||T1||/||T2|| : 3.3436 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 | | 0.676395 | | 3 2 | 1 1 | 7 | | 0.676395 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.069963 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.071749 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.059547 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.071749 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.059547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.191614 Printed all double excitations greater than 0.057308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3906 % Double Excitation Contribution : 6.6094 % ||T1||/||T2|| : 3.7590 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 | | -0.682332 | | 3 2 | 1 1 | 7 | | 0.682332 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.052574 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.052574 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.052574 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.052574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.193278 Printed all double excitations greater than 0.051418 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= 0.814648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.795280 21.640659 2 0.809961 22.040161 3 0.814968 22.176412 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= 0.814968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.795270 21.640387 2 0.809960 22.040132 3 0.814967 22.176384 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.530515626951768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5302 % Double Excitation Contribution : 98.4698 % ||T1||/||T2|| : 0.1247 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 | | -0.062268 | | 3 2 | 1 1 | 7 | | -0.062268 | | 4 1 | 1 2 | 4 | | -0.080178 | | 8 5 | 1 1 | 21 | | 0.028677 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.388568 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.866098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.024740 Printed all double excitations greater than 0.198464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6196 % Double Excitation Contribution : 8.3804 % ||T1||/||T2|| : 3.3064 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 | | 0.675768 | | 3 2 | 1 1 | 7 | | 0.675768 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.081868 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.071087 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.059267 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.071087 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.059267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.191436 Printed all double excitations greater than 0.057898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4539 % Double Excitation Contribution : 6.5461 % ||T1||/||T2|| : 3.7784 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 | | -0.682564 | | 3 2 | 1 1 | 7 | | 0.682564 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.051938 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.051938 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.051938 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.051938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.193343 Printed all double excitations greater than 0.051171 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= 0.809960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.795426 21.644654 2 0.809976 22.040581 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.535506302175833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5466 % Double Excitation Contribution : 98.4534 % ||T1||/||T2|| : 0.1253 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 | | -0.062901 | | 3 2 | 1 1 | 7 | | -0.062901 | | 4 1 | 1 2 | 4 | | -0.080211 | | 8 5 | 1 1 | 21 | | 0.028674 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.388576 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.865987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.024872 Printed all double excitations greater than 0.198447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6027 % Double Excitation Contribution : 8.3973 % ||T1||/||T2|| : 3.3028 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 | | 0.675705 | | 3 2 | 1 1 | 7 | | 0.675705 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.082671 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.071085 | | 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.059262 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.071085 | | 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.059262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.191419 Printed all double excitations greater than 0.057956 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.795426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.795877 21.656902 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.795877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.795863 21.656525 Converged root to diff. 0.000014 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.549620113840163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5964 % Double Excitation Contribution : 98.4036 % ||T1||/||T2|| : 0.1274 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 | | -0.064745 | | 3 2 | 1 1 | 7 | | -0.064745 | | 4 1 | 1 2 | 4 | | -0.080356 | | 8 5 | 1 1 | 21 | | 0.028713 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.388933 | | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.865516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.025270 Printed all double excitations greater than 0.198397 ******************************************************************************* -------------------------- 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= 0.928730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7641744927 20.7942457243 2 0.7979861367 21.7143073597 3 0.8141918490 22.1552872246 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.581308291573762 @@ 4 2 -108.547496647583884 @@ 4 3 -108.531290935242012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0609 % Double Excitation Contribution (+/-): 0.7538 % / 99.1853 % ||T1||/||T2|| : 0.0247 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 | | 0.017275 | | 3 2 | 1 1 | 7 | | -0.017275 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.379651 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.868465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.004934 Printed all double excitations greater than 0.199939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3038 % Double Excitation Contribution (+/-): 0.2383 % / 2.4579 % ||T1||/||T2|| : 6.0075 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 | | 0.696219 | | 3 2 | 1 1 | 7 | | 0.696219 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.067042 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.036151 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.067042 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.036151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197285 Printed all double excitations greater than 0.032840 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4216 % Double Excitation Contribution (+/-): 0.2740 % / 2.3044 % ||T1||/||T2|| : 6.1468 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 | | -0.696900 | | 3 2 | 1 1 | 7 | | 0.696900 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.059979 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.036194 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.059979 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.036194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197405 Printed all double excitations greater than 0.032115 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= 0.814192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.768083 20.900593 2 0.798463 21.727288 3 0.814653 22.167827 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= 0.814653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.768068 20.900182 2 0.798462 21.727264 3 0.814652 22.167805 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.530830919029242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0584 % Double Excitation Contribution (+/-): 0.7540 % / 99.1876 % ||T1||/||T2|| : 0.0242 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 | | 0.016917 | | 3 2 | 1 1 | 7 | | -0.016917 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.383647 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.866729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.004834 Printed all double excitations greater than 0.199942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4474 % Double Excitation Contribution (+/-): 0.2359 % / 2.3167 % ||T1||/||T2|| : 6.1787 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 | | 0.696733 | | 3 2 | 1 1 | 7 | | 0.696733 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.063701 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.035311 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.063701 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.035311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197431 Printed all double excitations greater than 0.031954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4866 % Double Excitation Contribution (+/-): 0.2708 % / 2.2426 % ||T1||/||T2|| : 6.2278 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 | | -0.697133 | | 3 2 | 1 1 | 7 | | 0.697133 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.058356 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.035789 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.058356 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.035789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.197471 Printed all double excitations greater than 0.031708 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= 0.798462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.768595 20.914538 2 0.798527 21.729017 Converged root to diff. -0.000064 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.546956090095748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0585 % Double Excitation Contribution (+/-): 0.7542 % / 99.1873 % ||T1||/||T2|| : 0.0242 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 | | 0.016933 | | 3 2 | 1 1 | 7 | | -0.016933 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.384114 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.866500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.004839 Printed all double excitations greater than 0.199941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4641 % Double Excitation Contribution (+/-): 0.2357 % / 2.3002 % ||T1||/||T2|| : 6.1995 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 | | 0.696793 | | 3 2 | 1 1 | 7 | | 0.696793 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.063325 | | 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.035212 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.063325 | | 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.035212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197448 Printed all double excitations greater than 0.031849 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.768595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.769551 20.940556 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.769551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.769521 20.939731 Converged root to diff. 0.000030 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.575961823656201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0585 % Double Excitation Contribution (+/-): 0.7540 % / 99.1875 % ||T1||/||T2|| : 0.0242 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 | | 0.016929 | | 3 2 | 1 1 | 7 | | -0.016929 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.385083 | | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.866088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.004837 Printed all double excitations greater than 0.199941 ******************************************************************************* -------------------------- 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= 0.714501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4559423438 12.4068222939 2 0.6244187184 16.9912976553 3 0.7094542658 19.3052326049 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.889540440502870 @@ 5 2 -108.721064065836572 @@ 5 3 -108.636028518517151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0080 % Double Excitation Contribution : 3.9920 % ||T1||/||T2|| : 4.9041 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 | | 0.681077 | | 7 3 | 1 1 | 37 | | -0.681077 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.073656 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.040328 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.073656 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.040328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195967 Printed all double excitations greater than 0.039960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4126 % Double Excitation Contribution : 4.5874 % ||T1||/||T2|| : 4.5606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.351455 | | 6 2 | 1 1 | 29 | | 0.623752 | | 7 3 | 1 1 | 37 | | 0.623752 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.065346 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.065346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.195359 Printed all double excitations greater than 0.042836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5825 % Double Excitation Contribution : 7.4175 % ||T1||/||T2|| : 3.5329 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 | | 0.935034 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.065229 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.079001 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.067101 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.098243 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.098243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.192440 Printed all double excitations greater than 0.054470 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= 0.709454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455964 12.407412 2 0.624455 16.992273 3 0.709462 19.305452 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.636020459439052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0080 % Double Excitation Contribution : 3.9920 % ||T1||/||T2|| : 4.9041 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 | | 0.681077 | | 7 3 | 1 1 | 37 | | -0.681077 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.073656 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.040328 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.073656 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.040328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195967 Printed all double excitations greater than 0.039960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4126 % Double Excitation Contribution : 4.5874 % ||T1||/||T2|| : 4.5606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.351454 | | 6 2 | 1 1 | 29 | | 0.623744 | | 7 3 | 1 1 | 37 | | 0.623744 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.065348 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.065348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.195359 Printed all double excitations greater than 0.042836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5854 % Double Excitation Contribution : 7.4146 % ||T1||/||T2|| : 3.5337 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 | | 0.935038 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.065209 | | 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.078982 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.067089 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.098219 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.098219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.192443 Printed all double excitations greater than 0.054460 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= 0.624455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456338 12.417583 2 0.625084 17.009392 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= 0.625084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456335 12.417514 2 0.625080 17.009279 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.720403252490854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0274 % Double Excitation Contribution : 3.9726 % ||T1||/||T2|| : 4.9166 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 | | 0.681132 | | 7 3 | 1 1 | 37 | | -0.681132 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.073171 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.040243 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.073171 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.040243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195987 Printed all double excitations greater than 0.039863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4307 % Double Excitation Contribution : 4.5693 % ||T1||/||T2|| : 4.5700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.353191 | | 6 2 | 1 1 | 29 | | 0.623203 | | 7 3 | 1 1 | 37 | | 0.623203 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.064859 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.064859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.195377 Printed all double excitations greater than 0.042752 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457012 12.435932 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.457012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457010 12.435865 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.888473126427130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0604 % Double Excitation Contribution : 3.9396 % ||T1||/||T2|| : 4.9379 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 | | 0.681227 | | 7 3 | 1 1 | 37 | | -0.681227 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.072349 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.040108 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.072349 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.040108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.196021 Printed all double excitations greater than 0.039697 ******************************************************************************* -------------------------- 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= 0.671113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3629643130 9.8767613749 2 0.4059730922 11.0470897905 3 0.6670787407 18.1521359101 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.982518471298562 @@ 5 2 -108.939509692082638 @@ 5 3 -108.678404043623402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3601 % Double Excitation Contribution (+/-): 0.1566 % / 0.4833 % ||T1||/||T2|| : 12.4613 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 | | 0.680505 | | 7 3 | 1 1 | 37 | | 0.680505 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004156 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004156 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009568 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004431 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.006120 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003460 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003950 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003474 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003900 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006934 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003736 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004960 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.003440 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.004689 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.003541 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012556 | | 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003260 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003950 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003474 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.003440 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.004689 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003541 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003900 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006934 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003736 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004960 | | 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003260 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003483 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009568 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010285 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008028 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003879 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004455 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003385 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012556 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.006120 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.004431 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003460 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003839 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004467 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003839 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004467 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004131 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003529 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003337 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004252 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003264 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003604 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008790 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008790 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010812 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003344 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010812 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003344 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003604 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005733 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004622 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004548 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005450 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005210 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004113 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011201 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.009685 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003379 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004937 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004601 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009942 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003725 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003534 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011201 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003534 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007873 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004113 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005414 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004131 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003529 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003337 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004252 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003264 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010812 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003604 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005450 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008790 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003344 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003604 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010812 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003344 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005733 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004622 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004548 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008790 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011201 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003534 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004113 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005210 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007873 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004113 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009685 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004601 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.009942 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003725 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011201 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003534 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003379 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004937 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005414 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003950 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003950 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010285 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008028 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003879 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004455 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003385 | | 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.003200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3272 % Double Excitation Contribution (+/-): 0.1170 % / 0.5558 % ||T1||/||T2|| : 12.1503 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 | | -0.685602 | | 7 3 | 1 1 | 37 | | 0.685602 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004229 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004229 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013339 | | 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004326 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.003506 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005272 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.010864 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.004833 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005253 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005723 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003791 | | 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003470 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004430 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003875 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003934 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.006588 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004055 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004681 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.003705 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.006011 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.003846 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012581 | | 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003334 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003541 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003875 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.003705 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.006011 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003846 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003934 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006588 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004055 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004681 | | 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003334 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004430 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003541 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007189 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004501 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013339 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.003467 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.010864 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.004833 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005253 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004326 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012581 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005723 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003506 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.005272 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003791 | | 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003470 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004115 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004115 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004247 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003566 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003460 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.004181 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003385 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003624 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008693 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011021 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003401 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005192 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005471 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004772 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004726 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005478 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005133 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003733 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004084 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.006401 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011013 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.003326 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.010226 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003520 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005064 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004640 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010208 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003752 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.003453 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004008 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005339 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004247 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003566 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003460 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004181 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003385 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005192 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005478 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008693 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003624 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.011021 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003401 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005471 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004772 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004726 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004008 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005133 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.006401 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003733 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.003326 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004084 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010226 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004640 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.010208 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003752 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011013 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003453 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003520 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.005064 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005339 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004762 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006328 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003588 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005422 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.004889 | | 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004971 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004277 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007083 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003613 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004762 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006328 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003588 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005422 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007189 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.004889 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004501 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003467 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003613 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004971 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004277 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.003281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2792 % Double Excitation Contribution (+/-): 0.3127 % / 1.4081 % ||T1||/||T2|| : 7.5572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.302838 | | 1 5 | 2 1 | 46 | | 0.217401 | | 5 1 | 1 2 | 15 | | 0.904542 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.039689 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.039689 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.028660 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.028660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198272 Printed all double excitations greater than 0.026236 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= 0.667079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362970 9.876928 2 0.405983 11.047349 3 0.667076 18.152049 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.678407232926347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3601 % Double Excitation Contribution (+/-): 0.1566 % / 0.4833 % ||T1||/||T2|| : 12.4614 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 | | 0.680505 | | 7 3 | 1 1 | 37 | | 0.680505 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004156 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004156 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009568 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004431 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.006120 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003460 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003950 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003474 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003900 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006934 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003736 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004960 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.003440 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.004689 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.003541 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012556 | | 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003260 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003950 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003474 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.003440 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.004689 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003541 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003900 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006934 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003736 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004960 | | 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003260 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003483 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009568 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010285 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008028 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003879 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004455 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003385 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012556 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.006120 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.004431 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003460 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003839 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004468 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003839 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004468 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004131 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003529 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003337 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004252 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003264 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003604 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008790 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008790 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010812 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003344 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010812 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003344 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003604 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005733 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004622 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004548 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005450 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005210 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004113 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011201 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.009685 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003379 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004937 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004601 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009942 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003725 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003534 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011201 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003534 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007873 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004113 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005414 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004131 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003529 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003337 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004252 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003264 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010812 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003604 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005450 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008790 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003344 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003604 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010812 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003344 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005733 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004622 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004548 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008790 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011201 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003534 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004113 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005210 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007873 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004113 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009685 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004601 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.009942 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003725 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011201 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003534 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003379 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004937 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005414 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003950 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003950 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010285 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008028 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003879 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004455 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003385 | | 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.003200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3272 % Double Excitation Contribution (+/-): 0.1170 % / 0.5558 % ||T1||/||T2|| : 12.1503 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 | | -0.685602 | | 7 3 | 1 1 | 37 | | 0.685602 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004229 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004229 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013339 | | 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004326 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.003506 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005272 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.010864 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.004833 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005253 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005723 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003791 | | 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003470 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004430 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003875 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003934 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.006588 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004055 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004681 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.003705 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.006011 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.003846 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012581 | | 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003334 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003541 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003875 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.003705 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.006011 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003846 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003934 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006588 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004055 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004681 | | 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003334 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004430 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003541 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007189 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004501 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013339 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.003467 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.010864 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.004833 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005253 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004326 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012581 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005723 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003506 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.005272 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003791 | | 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003470 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004115 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004115 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004247 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003566 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003460 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.004181 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003385 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003624 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008693 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011021 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003401 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005192 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005471 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004772 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004726 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005478 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005133 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003733 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004084 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.006401 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011013 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.003326 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.010226 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003520 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005064 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004640 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010208 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003752 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.003453 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004008 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005339 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004247 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003566 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003460 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004181 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003385 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005192 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005478 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008693 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003624 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.011021 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003401 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005471 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004772 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004726 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004008 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005133 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.006401 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003733 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.003326 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004084 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010226 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004640 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.010208 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003752 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011013 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003453 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003520 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.005064 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005339 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004762 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006328 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003588 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005422 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.004889 | | 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004971 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004277 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007083 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003613 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004762 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006328 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003588 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005422 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007189 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.004889 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004501 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003467 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003613 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004971 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004277 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.003281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2792 % Double Excitation Contribution (+/-): 0.3127 % / 1.4081 % ||T1||/||T2|| : 7.5572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 45 | | 0.302838 | | 1 5 | 2 1 | 46 | | 0.217401 | | 5 1 | 1 2 | 15 | | 0.904542 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.039689 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.039689 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.028660 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.028660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198272 Printed all double excitations greater than 0.026236 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= 0.405983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363460 9.890244 2 0.406666 11.065935 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= 0.406666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363459 9.890220 2 0.406664 11.065898 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.938818509985097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3643 % Double Excitation Contribution (+/-): 0.1558 % / 0.4799 % ||T1||/||T2|| : 12.5022 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 | | 0.680438 | | 7 3 | 1 1 | 37 | | 0.680438 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003198 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004148 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004148 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003198 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009473 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004407 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.006099 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003449 | | 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003192 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003940 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003420 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003873 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006894 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003714 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004935 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.003376 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.004632 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.003529 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012456 | | 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003254 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003940 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003420 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.003376 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.004632 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003529 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003873 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006894 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003714 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004935 | | 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003254 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003477 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009473 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010279 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.007985 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003874 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004443 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003395 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012456 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.006099 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.004407 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003449 | | 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003192 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003839 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004470 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003839 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004470 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004123 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003523 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003335 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004244 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003263 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003601 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008754 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008754 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010783 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003341 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010783 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003341 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003601 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005699 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004601 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004539 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005413 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005207 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004111 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011174 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.009609 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003358 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004911 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004566 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009894 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003710 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003529 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011174 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003529 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007857 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004111 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005406 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004123 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003523 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003335 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004244 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003263 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010783 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003601 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005413 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008754 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003341 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003601 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010783 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003341 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005699 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004601 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004539 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008754 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011174 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003529 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004111 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005207 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007857 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004111 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009609 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004566 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.009894 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003710 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011174 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003529 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003358 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004911 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005406 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003940 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003940 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010279 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.007985 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003874 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004443 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003395 | | 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.003189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3312 % Double Excitation Contribution (+/-): 0.1161 % / 0.5527 % ||T1||/||T2|| : 12.1873 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 | | -0.685572 | | 7 3 | 1 1 | 37 | | 0.685572 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004224 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004224 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013356 | | 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004345 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.003473 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005246 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.010814 | | 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.004834 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005245 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005694 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003782 | | 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003468 | | 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004424 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003866 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003905 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.006550 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004031 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004652 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.003640 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.005945 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.003837 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012476 | | 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003330 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003534 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003866 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.003640 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.005945 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003837 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003905 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006550 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004031 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004652 | | 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003330 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004424 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003534 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007094 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004473 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013356 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.003448 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.010814 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.004834 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005245 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004345 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012476 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005694 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003473 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.005246 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003782 | | 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003468 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004117 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004117 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004242 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003560 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003459 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.004175 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003385 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003619 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008657 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010989 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003398 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005180 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005443 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004753 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004719 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005443 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005131 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003726 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004080 | | 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.006391 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.010980 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.003315 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.010153 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003501 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005041 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004604 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010163 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003737 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.003445 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004003 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005329 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004242 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003560 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003459 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004175 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003385 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005180 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005443 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008657 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003619 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010989 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003398 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005443 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004753 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004719 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004003 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005131 | | 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.006391 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003726 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.003315 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004080 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010153 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004604 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.010163 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003737 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010980 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003445 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003501 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.005041 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005329 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004751 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006310 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003575 | | 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005397 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.004859 | | 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004970 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004263 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007063 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003596 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004751 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006310 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003575 | | 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005397 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007094 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.004859 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004473 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003448 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003596 | | 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004970 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004263 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.003271 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.363459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363535 9.892302 Converged root to diff. -0.000077 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.981947379110622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3649 % Double Excitation Contribution (+/-): 0.1556 % / 0.4794 % ||T1||/||T2|| : 12.5087 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 | | 0.680438 | | 7 3 | 1 1 | 37 | | 0.680438 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003197 | | 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004147 | | 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004147 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003197 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009458 | | 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004406 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.006093 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003447 | | 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003192 | | 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003938 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003415 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003870 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006889 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003708 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004928 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.003368 | | 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.004624 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.003528 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012442 | | 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003253 | | 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003938 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003415 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.003368 | | 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.004624 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003528 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003870 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006889 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003708 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004928 | | 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003253 | | 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003475 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009458 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010277 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.007973 | | 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003873 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004441 | | 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003397 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012442 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.006093 | | 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.004406 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003447 | | 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003192 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003837 | | 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004471 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003837 | | 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004471 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004122 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003521 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003335 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004243 | | 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003263 | | 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003599 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008750 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008750 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010778 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003341 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010778 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003341 | | 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003599 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005695 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004598 | | 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004538 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005409 | | 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005206 | | 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004110 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011170 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.009602 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003354 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004909 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004561 | | 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009890 | | 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003708 | | 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003528 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011170 | | 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003528 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007852 | | 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004110 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005405 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004122 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003521 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003335 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004243 | | 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003263 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010778 | | 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003599 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005409 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008750 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003341 | | 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003599 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010778 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003341 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005695 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004598 | | 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004538 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008750 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011170 | | 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003528 | | 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004110 | | 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005206 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007852 | | 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004110 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009602 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004561 | | 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.009890 | | 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003708 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011170 | | 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003528 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003354 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004909 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005405 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003938 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003938 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010277 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.007973 | | 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003873 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004441 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003397 | | 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 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= 0.847217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4001866579 10.8896329042 2 0.7902372494 21.5034494101 3 0.8435167624 22.9532587088 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.945296126359324 @@ 6 2 -108.555245534884676 @@ 6 3 -108.501966021886972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7621 % Double Excitation Contribution : 7.2379 % ||T1||/||T2|| : 3.5800 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 | | 0.944962 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.158328 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.101577 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.057771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.192626 Printed all double excitations greater than 0.053807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6290 % Double Excitation Contribution : 6.3710 % ||T1||/||T2|| : 3.8335 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 | | 0.959972 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.055424 | | 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.051168 | | 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.051183 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.061611 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.055851 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.077834 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.059391 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.067808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193524 Printed all double excitations greater than 0.050482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4190 % Double Excitation Contribution : 11.5810 % ||T1||/||T2|| : 2.7631 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 | | 0.922020 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.094999 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.129953 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.119390 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.082234 | | 3 4 5 1 | 5 2 1 2 | 38 5 | 4524 | 0.081867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.188063 Printed all double excitations greater than 0.068062 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= 0.843517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400190 10.889715 2 0.790249 21.503773 3 0.843522 22.953400 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.501960832702736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7621 % Double Excitation Contribution : 7.2379 % ||T1||/||T2|| : 3.5800 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 | | 0.944963 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.158327 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.101577 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.057770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.192626 Printed all double excitations greater than 0.053807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6290 % Double Excitation Contribution : 6.3710 % ||T1||/||T2|| : 3.8335 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 | | 0.959972 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.055424 | | 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.051168 | | 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.051183 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.061611 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.055851 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.077834 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.059391 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.067808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193524 Printed all double excitations greater than 0.050482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4190 % Double Excitation Contribution : 11.5810 % ||T1||/||T2|| : 2.7631 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 | | 0.922021 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.094998 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.129953 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.119390 | | 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.082234 | | 3 4 5 1 | 5 2 1 2 | 38 5 | 4524 | 0.081867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.188063 Printed all double excitations greater than 0.068062 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= 0.790249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400259 10.891591 2 0.790458 21.509446 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= 0.790458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400258 10.891586 2 0.790457 21.509428 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.555025826530070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7952 % Double Excitation Contribution : 7.2048 % ||T1||/||T2|| : 3.5888 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 | | 0.945139 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.157869 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.101236 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.057614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.192661 Printed all double excitations greater than 0.053683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6580 % Double Excitation Contribution : 6.3420 % ||T1||/||T2|| : 3.8429 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 | | 0.960118 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.055133 | | 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.051037 | | 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.051072 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.061452 | | 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.055686 | | 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.077675 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.059074 | | 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.067635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193554 Printed all double excitations greater than 0.050367 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.400258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400754 10.905075 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.400754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400754 10.905064 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.944729059255110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9895 % Double Excitation Contribution : 7.0105 % ||T1||/||T2|| : 3.6420 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 | | 0.946172 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.155162 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.099298 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.056611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.192862 Printed all double excitations greater than 0.052955 ******************************************************************************* -------------------------- 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= 0.833239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3483746024 9.4797551551 2 0.7768542529 21.1392795521 3 0.8284487518 22.5432372821 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.997108181865983 @@ 6 2 -108.568628531327150 @@ 6 3 -108.517034032523057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4891 % Double Excitation Contribution (+/-): 0.2873 % / 1.2236 % ||T1||/||T2|| : 8.0738 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 | | 0.969358 | | 6 1 | 2 2 | 10 | | 0.201490 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.031914 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.057020 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.031536 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.025582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1982 % Double Excitation Contribution (+/-): 0.3308 % / 1.4710 % ||T1||/||T2|| : 7.3825 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 | | 0.959421 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.027070 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.027176 | | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.030814 | | 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.027684 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.031691 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.034743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198190 Printed all double excitations greater than 0.026846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6337 % Double Excitation Contribution (+/-): 0.3523 % / 4.0140 % ||T1||/||T2|| : 4.6801 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 | | 0.918724 | | 6 1 | 2 2 | 10 | | -0.268987 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.085640 | | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.059941 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.054906 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.042348 | | 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.059945 | | 3 4 5 1 | 5 2 1 2 | 38 5 | (-) 4524 | 0.047259 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.062402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195585 Printed all double excitations greater than 0.041791 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= 0.828449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348373 9.479722 2 0.776861 21.139463 3 0.828441 22.543031 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.517041625687185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4891 % Double Excitation Contribution (+/-): 0.2873 % / 1.2236 % ||T1||/||T2|| : 8.0738 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 | | 0.969359 | | 6 1 | 2 2 | 10 | | 0.201488 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.031915 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.057020 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.031535 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.025581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1983 % Double Excitation Contribution (+/-): 0.3308 % / 1.4709 % ||T1||/||T2|| : 7.3826 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 | | 0.959411 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.027070 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.027172 | | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.030814 | | 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.027683 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.031690 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.034742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198190 Printed all double excitations greater than 0.026846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6337 % Double Excitation Contribution (+/-): 0.3523 % / 4.0140 % ||T1||/||T2|| : 4.6800 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 | | 0.918717 | | 6 1 | 2 2 | 10 | | -0.268987 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.085640 | | 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.059941 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.054905 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.042348 | | 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.059945 | | 3 4 5 1 | 5 2 1 2 | 38 5 | (-) 4524 | 0.047258 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.062403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195585 Printed all double excitations greater than 0.041791 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= 0.776861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348457 9.482004 2 0.777054 21.144723 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= 0.777054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348457 9.482005 2 0.777054 21.144716 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.568428751606746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4946 % Double Excitation Contribution (+/-): 0.2862 % / 1.2192 % ||T1||/||T2|| : 8.0887 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 | | 0.969392 | | 6 1 | 2 2 | 10 | | 0.201470 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.031842 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.056866 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.031433 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.025514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198489 Printed all double excitations greater than 0.024539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2086 % Double Excitation Contribution (+/-): 0.3294 % / 1.4620 % ||T1||/||T2|| : 7.4042 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 | | 0.959402 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.026926 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.026956 | | 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.030727 | | 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.027607 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.031496 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.034656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198201 Printed all double excitations greater than 0.026769 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.348457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349065 9.498548 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349065 9.498549 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.996417525810813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5316 % Double Excitation Contribution (+/-): 0.2798 % / 1.1886 % ||T1||/||T2|| : 8.1915 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 | | 0.969619 | | 6 1 | 2 2 | 10 | | 0.201320 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.031374 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.055797 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.030808 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.024975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198526 Printed all double excitations greater than 0.024236 ******************************************************************************* -------------------------- 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= 0.847217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4001866579 10.8896329042 2 0.7902372494 21.5034494101 3 0.8435167624 22.9532587088 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.945296126359324 @@ 7 2 -108.555245534884662 @@ 7 3 -108.501966021886972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7621 % Double Excitation Contribution : 7.2379 % ||T1||/||T2|| : 3.5800 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 | | 0.944962 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.101577 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.158328 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.057771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.192626 Printed all double excitations greater than 0.053807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6290 % Double Excitation Contribution : 6.3710 % ||T1||/||T2|| : 3.8335 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 | | 0.959972 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.055424 | | 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.051168 | | 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.051183 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.059391 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.067808 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.055851 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.061611 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.077834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193524 Printed all double excitations greater than 0.050482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4190 % Double Excitation Contribution : 11.5810 % ||T1||/||T2|| : 2.7631 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 | | 0.922020 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.119390 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.094999 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.129953 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.082234 | | 8 4 3 1 | 1 2 1 2 | 31 5 | 2357 | 0.081867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.188063 Printed all double excitations greater than 0.068062 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= 0.843517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400190 10.889715 2 0.790249 21.503773 3 0.843522 22.953400 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.501960832702750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7621 % Double Excitation Contribution : 7.2379 % ||T1||/||T2|| : 3.5800 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 | | 0.944963 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.101577 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.158327 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.057770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.192626 Printed all double excitations greater than 0.053807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6290 % Double Excitation Contribution : 6.3710 % ||T1||/||T2|| : 3.8335 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 | | 0.959972 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.055424 | | 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.051168 | | 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.051183 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.059391 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.067808 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.055851 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.061611 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.077834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193524 Printed all double excitations greater than 0.050482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4190 % Double Excitation Contribution : 11.5810 % ||T1||/||T2|| : 2.7631 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 | | 0.922021 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.119390 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.094998 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.129953 | | 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.082234 | | 8 4 3 1 | 1 2 1 2 | 31 5 | 2357 | 0.081867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.188063 Printed all double excitations greater than 0.068062 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= 0.790249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400259 10.891591 2 0.790458 21.509446 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= 0.790458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400258 10.891586 2 0.790457 21.509428 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.555025826530070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7952 % Double Excitation Contribution : 7.2048 % ||T1||/||T2|| : 3.5888 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 | | 0.945139 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.101236 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.157869 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.057614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.192661 Printed all double excitations greater than 0.053683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6580 % Double Excitation Contribution : 6.3420 % ||T1||/||T2|| : 3.8429 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 | | 0.960118 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.055133 | | 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.051037 | | 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.051072 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.059074 | | 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.067635 | | 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.055686 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.061452 | | 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.077675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.193554 Printed all double excitations greater than 0.050367 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.400258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400754 10.905075 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.400754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400754 10.905064 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.944729059255110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9895 % Double Excitation Contribution : 7.0105 % ||T1||/||T2|| : 3.6420 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 | | 0.946172 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.099298 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.155162 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.056611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.192862 Printed all double excitations greater than 0.052955 ******************************************************************************* -------------------------- 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= 0.833239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3483746024 9.4797551551 2 0.7768542529 21.1392795521 3 0.8284487518 22.5432372821 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.997108181865983 @@ 7 2 -108.568628531327150 @@ 7 3 -108.517034032523057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4891 % Double Excitation Contribution (+/-): 0.2873 % / 1.2236 % ||T1||/||T2|| : 8.0738 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 | | 0.969358 | | 7 1 | 2 2 | 10 | | 0.201490 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.031536 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.057020 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.031914 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.025582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1982 % Double Excitation Contribution (+/-): 0.3308 % / 1.4710 % ||T1||/||T2|| : 7.3825 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 | | 0.959421 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.027070 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.027176 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.031691 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.034743 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.027684 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.030814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198190 Printed all double excitations greater than 0.026846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6337 % Double Excitation Contribution (+/-): 0.3523 % / 4.0140 % ||T1||/||T2|| : 4.6801 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 | | 0.918724 | | 7 1 | 2 2 | 10 | | -0.268987 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.054906 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.042348 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.085640 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.059941 | | 8 4 3 1 | 1 2 1 2 | 31 5 | (-) 2357 | 0.047259 | | 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.059945 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.062402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195585 Printed all double excitations greater than 0.041791 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= 0.828449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348373 9.479722 2 0.776861 21.139463 3 0.828441 22.543031 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.517041625687185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4891 % Double Excitation Contribution (+/-): 0.2873 % / 1.2236 % ||T1||/||T2|| : 8.0738 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 | | 0.969359 | | 7 1 | 2 2 | 10 | | 0.201488 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.031535 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.057020 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.031915 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.025581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1983 % Double Excitation Contribution (+/-): 0.3308 % / 1.4709 % ||T1||/||T2|| : 7.3826 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 | | 0.959411 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.027070 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.027172 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.031690 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.034742 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.027683 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.030814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198190 Printed all double excitations greater than 0.026846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6337 % Double Excitation Contribution (+/-): 0.3523 % / 4.0140 % ||T1||/||T2|| : 4.6800 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 | | 0.918717 | | 7 1 | 2 2 | 10 | | -0.268987 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.054905 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.042348 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.085640 | | 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.059941 | | 8 4 3 1 | 1 2 1 2 | 31 5 | (-) 2357 | 0.047258 | | 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.059945 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.062403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195585 Printed all double excitations greater than 0.041791 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= 0.776861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348457 9.482004 2 0.777054 21.144723 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= 0.777054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348457 9.482005 2 0.777054 21.144716 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.568428751606731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4946 % Double Excitation Contribution (+/-): 0.2862 % / 1.2192 % ||T1||/||T2|| : 8.0887 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 | | 0.969392 | | 7 1 | 2 2 | 10 | | 0.201470 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.031433 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.056866 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.031842 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.025514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198489 Printed all double excitations greater than 0.024539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2086 % Double Excitation Contribution (+/-): 0.3294 % / 1.4620 % ||T1||/||T2|| : 7.4042 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 | | 0.959402 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.026926 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.026956 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.031496 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.034656 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.027607 | | 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.030727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198201 Printed all double excitations greater than 0.026769 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.348457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349065 9.498548 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349065 9.498549 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.996417525810813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5316 % Double Excitation Contribution (+/-): 0.2798 % / 1.1886 % ||T1||/||T2|| : 8.1915 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 | | 0.969619 | | 7 1 | 2 2 | 10 | | 0.201320 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.030808 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.055797 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.031374 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.024975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198526 Printed all double excitations greater than 0.024236 ******************************************************************************* -------------------------- 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= 1.008984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4416074564 12.0167501665 2 0.4544389672 12.3659133372 3 0.9972397098 27.1362728937 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.903875327858700 @@ 8 2 -108.891043817047958 @@ 8 3 -108.348243074441086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4179 % Double Excitation Contribution : 2.5821 % ||T1||/||T2|| : 6.1423 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 | | -0.683496 | | 7 2 | 1 1 | 7 | | 0.683495 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012344 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.010962 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.014763 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.014017 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009700 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008212 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.007322 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.021823 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009700 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008212 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014163 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.012843 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.007263 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.009799 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.009338 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.009799 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.009338 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.012843 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.007263 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007913 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012344 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.010962 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.007322 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.021823 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009700 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.014763 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.014017 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009700 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014163 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007913 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008406 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007307 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007034 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.008144 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006740 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.021628 | | 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | -0.006662 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.017572 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.006570 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.021628 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.006570 | | 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.006662 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010621 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.009787 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009619 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.017572 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.006583 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.006583 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.022620 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | 0.007014 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.012700 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.012700 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008280 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.022620 | | 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.007014 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008280 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011392 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008406 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007307 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007034 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.008144 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006740 | | 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.006662 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.017572 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.017572 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.021628 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.006570 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.021628 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.006570 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010621 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.009787 | | 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | 0.006662 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009619 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.012700 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.006583 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008280 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.006583 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.012700 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.022620 | | 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.007014 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.022620 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | -0.007014 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008280 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011392 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012344 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.014711 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018342 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009700 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.014073 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.013622 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.007270 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010536 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009700 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006571 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.017118 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.010962 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.007904 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.008406 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.010753 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014163 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.013206 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009427 | | 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | -0.006727 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.011515 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007343 | | 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006879 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012344 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.007270 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010536 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009700 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.013622 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.010962 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.014711 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018342 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009700 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.008406 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.007904 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.010753 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014163 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.013206 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009427 | | 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | 0.006727 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.011515 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007343 | | 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006880 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.017118 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.014073 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197401 Printed all double excitations greater than 0.006428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9312 % Double Excitation Contribution : 4.0688 % ||T1||/||T2|| : 4.8556 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 | | 0.680854 | | 7 2 | 1 1 | 7 | | 0.680854 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.075623 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.040603 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.075623 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.040603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195889 Printed all double excitations greater than 0.040342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0707 % Double Excitation Contribution : 12.9293 % ||T1||/||T2|| : 2.5951 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 | | 0.647915 | | 7 2 | 2 1 | 8 | | 0.648114 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.086444 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.086464 | | 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | 0.082516 | | 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | 0.082537 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.080655 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.082862 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.096092 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.096071 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.082832 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.080633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.186623 Printed all double excitations greater than 0.071915 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= 0.997240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441658 12.018113 2 0.454506 12.367750 3 0.997306 27.138074 Converged root to diff. -0.000066 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.348176893568024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4179 % Double Excitation Contribution : 2.5821 % ||T1||/||T2|| : 6.1423 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 | | -0.683496 | | 7 2 | 1 1 | 7 | | 0.683495 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012344 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.010962 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.014763 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.014017 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009700 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008212 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.007322 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.021823 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009700 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008212 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014163 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.012843 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.007263 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.009799 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.009338 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.009799 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.009338 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.012843 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.007263 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007913 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012344 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.010962 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.007322 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.021823 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009700 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.014763 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.014017 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009700 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014163 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007913 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008406 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007307 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007034 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.008144 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006740 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.021628 | | 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | -0.006662 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.017572 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.006570 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.021628 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.006570 | | 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.006662 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010621 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.009787 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009619 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.017572 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.006583 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.006583 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.022620 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | 0.007014 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.012700 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.012700 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008280 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.022620 | | 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.007014 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008280 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011392 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008406 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007307 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007034 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.008144 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006740 | | 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.006662 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.017572 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.017572 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.021628 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.006570 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.021628 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.006570 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010621 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.009787 | | 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | 0.006662 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009619 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.012700 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.006583 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008280 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.006583 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.012700 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.022620 | | 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.007014 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.022620 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | -0.007014 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008280 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011392 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012344 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.014711 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018342 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009700 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.014073 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.013622 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.007270 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010536 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009700 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006571 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.017118 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.010962 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.007904 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.008406 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.010753 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014163 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.013206 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009427 | | 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | -0.006727 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.011515 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007343 | | 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006879 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012344 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.007270 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010536 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009700 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.013622 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.010962 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.014711 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018342 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009700 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.008406 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.007904 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.010753 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014163 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.013206 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009427 | | 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | 0.006727 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.011515 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007343 | | 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006880 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.017118 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.014073 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197401 Printed all double excitations greater than 0.006428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9342 % Double Excitation Contribution : 4.0658 % ||T1||/||T2|| : 4.8575 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 | | 0.680863 | | 7 2 | 1 1 | 7 | | 0.680863 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.075552 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.040583 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.075552 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.040583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195892 Printed all double excitations greater than 0.040328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0930 % Double Excitation Contribution : 12.9070 % ||T1||/||T2|| : 2.5976 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 | | 0.647998 | | 7 2 | 2 1 | 8 | | 0.648192 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.086388 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.086408 | | 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | 0.082389 | | 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | 0.082410 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.080586 | | 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.082734 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.096002 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.095980 | | 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.082708 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.080564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.186647 Printed all double excitations greater than 0.071853 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= 0.454506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443714 12.074059 2 0.457019 12.436127 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= 0.457019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443706 12.073859 2 0.457010 12.435882 Converged root to diff. 0.000009 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.888472521830323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4413 % Double Excitation Contribution : 2.5587 % ||T1||/||T2|| : 6.1711 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 | | -0.683486 | | 7 2 | 1 1 | 7 | | 0.683486 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012281 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.010865 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.014783 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.014124 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009693 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008202 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.007363 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.021842 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009693 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008202 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014090 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.012799 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.007308 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.009765 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.009354 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.009765 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.009354 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.012799 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.007308 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007931 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012281 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.010865 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.007363 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.021842 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009693 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.014783 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.014124 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009693 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014090 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007931 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008377 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007287 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007030 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.008115 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006744 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.021520 | | 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | -0.006657 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.017431 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.006562 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.021520 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.006562 | | 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.006657 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010501 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.009693 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009569 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.017431 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.006539 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.006539 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.022512 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | 0.006995 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.012669 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.012669 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008269 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.022512 | | 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.006995 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008269 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011351 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008377 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007287 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007030 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.008115 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006744 | | 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.006657 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.017431 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.017431 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.021520 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.006562 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.021520 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.006562 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010501 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.009693 | | 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | 0.006657 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009569 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.012669 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.006539 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008269 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.006539 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.012669 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.022512 | | 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.006995 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.022512 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | -0.006995 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008269 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011351 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012281 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.014209 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018426 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009693 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.013893 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.013223 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.006789 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010708 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009693 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006556 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.016927 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.010865 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.007854 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.008164 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.010610 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014090 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.013006 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009295 | | 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | -0.006713 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.011389 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007292 | | 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006871 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012281 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.006789 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010708 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009693 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.013223 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.010865 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.014209 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018426 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009693 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.008164 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.007854 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.010610 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014090 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.013006 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009295 | | 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | 0.006713 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.011389 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007292 | | 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006871 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.016927 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.013893 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.197425 Printed all double excitations greater than 0.006398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0607 % Double Excitation Contribution : 3.9393 % ||T1||/||T2|| : 4.9382 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 | | 0.681228 | | 7 2 | 1 1 | 7 | | 0.681228 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.072339 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.040110 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.072339 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.040110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.196021 Printed all double excitations greater than 0.039695 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.443706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443745 12.074917 Converged root to diff. -0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.901737740920240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4413 % Double Excitation Contribution : 2.5587 % ||T1||/||T2|| : 6.1711 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 | | -0.683486 | | 7 2 | 1 1 | 7 | | 0.683486 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012281 | | 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.010865 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.014783 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.014124 | | 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009693 | | 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008202 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.007363 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.021842 | | 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009693 | | 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008202 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014090 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.012799 | | 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.007308 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.009765 | | 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.009354 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.009765 | | 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.009354 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.012799 | | 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.007308 | | 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007931 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012281 | | 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.010865 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.007363 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.021842 | | 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009693 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.014783 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.014124 | | 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009693 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014090 | | 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007931 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008377 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007287 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007030 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.008115 | | 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006744 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.021520 | | 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | -0.006657 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.017431 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.006562 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.021520 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.006562 | | 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.006657 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010501 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.009693 | | 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009569 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.017431 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.006539 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.006539 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.022512 | | 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | 0.006995 | | 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.012669 | | 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.012669 | | 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008269 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.022512 | | 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.006995 | | 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008269 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011351 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008377 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007287 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007030 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.008115 | | 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006744 | | 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.006657 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.017431 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.017431 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.021520 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.006562 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.021520 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.006562 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010501 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.009693 | | 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | 0.006657 | | 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009569 | | 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.012669 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.006539 | | 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008269 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.006539 | | 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.012669 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.022512 | | 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.006995 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.022512 | | 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | -0.006995 | | 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008269 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011351 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012281 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.014209 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018426 | | 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009693 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.013893 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.013223 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.006789 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010708 | | 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009693 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006556 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.016927 | | 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.010865 | | 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.007854 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.008164 | | 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.010610 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014090 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.013006 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009295 | | 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | -0.006713 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.011389 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007292 | | 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006871 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012281 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.006789 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010708 | | 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009693 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.013223 | | 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.010865 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.014209 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018426 | | 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009693 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.008164 | | 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.007854 | | 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.010610 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014090 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.013006 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009295 | | 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | 0.006713 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.011389 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007292 | | 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006871 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.016927 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.013893 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.197425 Printed all double excitations greater than 0.006398 ******************************************************************************* -------------------------- 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= 0.933076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4051598796 11.0249611496 2 0.4344812793 11.8228370238 3 0.8333093691 22.6755014091 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.940322904696075 @@ 8 2 -108.911001504947208 @@ 8 3 -108.512173415144190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3226 % Double Excitation Contribution (+/-): 0.1181 % / 0.5593 % ||T1||/||T2|| : 12.1090 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 | | 0.685645 | | 7 2 | 1 1 | 7 | | 0.685645 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003885 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.004382 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006538 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | 0.004233 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.007968 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008666 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | 0.004233 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003488 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006233 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004312 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006233 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004312 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003488 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004111 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003885 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007295 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.007968 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004533 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008666 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003488 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004382 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006538 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004111 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004254 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003572 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003461 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004187 | | 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.003385 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011055 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003629 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005519 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003404 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.005206 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005500 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004796 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004735 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008735 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | 0.003339 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.010310 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003545 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.005090 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.005135 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011049 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | 0.003460 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006411 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004014 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004291 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | -0.004678 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.010255 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003767 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003740 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004088 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005349 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004254 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003572 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003461 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004187 | | 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.003385 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008735 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.005206 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011055 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003404 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005500 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004796 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003629 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004735 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005519 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | -0.005135 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006411 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | -0.003339 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003740 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.010310 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | -0.004678 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.010255 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003767 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004014 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004291 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011049 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | 0.003460 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004088 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003545 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.005090 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005349 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004775 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006348 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.009652 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006436 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004120 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.003779 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.006094 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.003398 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004985 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004972 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008319 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.003603 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005449 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.003856 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003547 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.005298 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007104 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003975 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006634 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004086 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004714 | | 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | 0.003337 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005758 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003801 | | 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003471 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004775 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006348 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007295 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.003398 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004533 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004985 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003488 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004972 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.003779 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.006094 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.003603 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005449 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.009652 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006436 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003547 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.003856 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005298 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007104 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003975 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006634 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004086 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004714 | | 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | 0.003337 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005758 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003801 | | 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003471 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008319 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.003292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7979 % Double Excitation Contribution (+/-): 0.1469 % / 1.0552 % ||T1||/||T2|| : 9.0657 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 | | 0.687909 | | 7 2 | 1 1 | 7 | | -0.687909 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.038702 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.038702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198794 Printed all double excitations greater than 0.021928 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8267 % Double Excitation Contribution (+/-): 0.7251 % / 96.4482 % ||T1||/||T2|| : 0.1706 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 | | -0.112879 | | 8 1 | 1 2 | 4 | | 0.118998 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.666638 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.666638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.033625 Printed all double excitations greater than 0.197153 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= 0.833309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405487 11.033866 2 0.434985 11.836536 3 0.835998 22.748668 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= 0.835998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405480 11.033671 2 0.434975 11.836272 3 0.835931 22.746839 Converged root to diff. 0.000067 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.509551805729458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3245 % Double Excitation Contribution (+/-): 0.1176 % / 0.5579 % ||T1||/||T2|| : 12.1255 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 | | 0.685629 | | 7 2 | 1 1 | 7 | | 0.685629 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003881 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.004382 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006546 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | 0.004231 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.007954 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008667 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | 0.004231 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003492 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006224 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004313 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006224 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004313 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003492 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004113 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003881 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007250 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.007954 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004520 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008667 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003480 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004382 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006546 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004113 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004252 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003570 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003461 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004185 | | 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.003385 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011041 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003627 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005503 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003403 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.005201 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005487 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004786 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004732 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008716 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | 0.003334 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.010275 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003537 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.005079 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.005134 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011033 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | 0.003456 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006408 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004011 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004285 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | -0.004661 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.010234 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003760 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003737 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004086 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005345 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004252 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003570 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003461 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004185 | | 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.003385 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008716 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.005201 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011041 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003403 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005487 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004786 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003627 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004732 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005503 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | -0.005134 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006408 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | -0.003334 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003737 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.010275 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | -0.004661 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.010234 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003760 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004011 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004285 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011033 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | 0.003456 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004086 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003537 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.005079 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005345 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004771 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006340 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.009602 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006443 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004107 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.003748 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.006064 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.003362 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004994 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004971 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008298 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.003595 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005436 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.003853 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003533 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.005287 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007095 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003963 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006619 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004075 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004700 | | 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | 0.003335 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005744 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003797 | | 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003470 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004771 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006340 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007250 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.003362 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004520 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004994 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003480 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004971 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.003748 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.006064 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.003595 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005436 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.009602 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006443 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003533 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.003853 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005287 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007095 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003963 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006619 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004075 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004700 | | 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | 0.003335 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005744 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003797 | | 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003470 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008298 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.003288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8065 % Double Excitation Contribution (+/-): 0.1464 % / 1.0472 % ||T1||/||T2|| : 9.0986 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 | | 0.687920 | | 7 2 | 1 1 | 7 | | -0.687920 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.038336 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.038336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198803 Printed all double excitations greater than 0.021850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8666 % Double Excitation Contribution (+/-): 0.7213 % / 96.4120 % ||T1||/||T2|| : 0.1718 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 | | -0.114009 | | 8 1 | 1 2 | 4 | | 0.119564 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.666442 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.666441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.033862 Printed all double excitations greater than 0.197113 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= 0.434975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406594 11.063982 2 0.436669 11.882374 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= 0.436669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406590 11.063888 2 0.436665 11.882250 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.908818126282725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3308 % Double Excitation Contribution (+/-): 0.1161 % / 0.5530 % ||T1||/||T2|| : 12.1834 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 | | 0.685577 | | 7 2 | 1 1 | 7 | | 0.685577 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003867 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.004384 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006568 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | 0.004225 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.007911 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008660 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | 0.004225 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003504 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006192 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004313 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006192 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004313 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003504 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004117 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003867 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007101 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.007911 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004475 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008660 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003449 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004384 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006568 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004117 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004244 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003561 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003459 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004176 | | 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.003385 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010992 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003619 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005447 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003399 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.005181 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005445 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004755 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004720 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008661 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | 0.003316 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.010161 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003503 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.005044 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.005131 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010983 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | 0.003445 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006392 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004004 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004264 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | -0.004606 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.010167 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003738 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003727 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004080 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005330 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004244 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003561 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003459 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004176 | | 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.003385 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008661 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.005181 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010992 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003399 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005445 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004755 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003619 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004720 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005447 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | -0.005131 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006392 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | -0.003316 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003727 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.010161 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | -0.004606 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.010167 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003738 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004004 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004264 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010983 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | 0.003445 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004080 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003503 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.005044 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005330 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004752 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006312 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.009436 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006463 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004060 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.003646 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.005954 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005021 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004970 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008223 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.003577 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005399 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.003839 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003477 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.005248 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007064 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003910 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006555 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004033 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004654 | | 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | 0.003331 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005697 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003783 | | 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003469 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004752 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006312 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007101 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004475 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005021 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003449 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004970 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.003646 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.005954 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.003577 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005399 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.009436 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006463 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003477 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.003839 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005248 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007064 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003910 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006555 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004033 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004654 | | 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | 0.003331 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005697 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003783 | | 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003469 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008223 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.003272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8351 % Double Excitation Contribution (+/-): 0.1445 % / 1.0204 % ||T1||/||T2|| : 9.2110 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 | | 0.687957 | | 7 2 | 1 1 | 7 | | -0.687957 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.037129 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.037129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021586 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406667 11.065980 Converged root to diff. -0.000077 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.938815503468390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3312 % Double Excitation Contribution (+/-): 0.1161 % / 0.5527 % ||T1||/||T2|| : 12.1871 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 | | 0.685574 | | 7 2 | 1 1 | 7 | | 0.685574 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003865 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.004386 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006567 | | 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | 0.004224 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.007911 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008658 | | 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | 0.004224 | | 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003503 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006191 | | 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004313 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006191 | | 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004313 | | 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003503 | | 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004116 | | 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003865 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007098 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.007911 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004474 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008658 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003447 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004386 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006567 | | 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004116 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004240 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003559 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003459 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004175 | | 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.003385 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010990 | | 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003621 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005444 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003398 | | 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.005179 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005444 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004753 | | 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004719 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008658 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | 0.003316 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.010155 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003501 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.005041 | | 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.005130 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010981 | | 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | 0.003445 | | 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006391 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004003 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004263 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | -0.004606 | | 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.010165 | | 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003737 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003725 | | 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004080 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005329 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004240 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003559 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003459 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004175 | | 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.003385 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008658 | | 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.005179 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010990 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003398 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005444 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004753 | | 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003621 | | 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004719 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005444 | | 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | -0.005130 | | 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006391 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | -0.003316 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003725 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.010155 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | -0.004606 | | 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.010165 | | 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003737 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004003 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004263 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010981 | | 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | 0.003445 | | 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004080 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003501 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.005041 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005329 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004750 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006311 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.009427 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006462 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004058 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.003641 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.005947 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005020 | | 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004969 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008220 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.003576 | | 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005398 | | 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.003837 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003474 | | 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.005247 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007063 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003906 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006550 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004032 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004653 | | 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | 0.003330 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005694 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003781 | | 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003467 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004750 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006311 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007098 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004474 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005020 | | 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003447 | | 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004969 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.003641 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.005947 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.003576 | | 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005398 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.009427 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006462 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003474 | | 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.003837 | | 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005247 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007063 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003906 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006550 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004032 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004653 | | 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | 0.003330 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005694 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003781 | | 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003467 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008220 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.003271 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9719314534 Total MP2 energy: -109.3250402152 Total CC2 energy: -109.3294078686 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6877500 | 18.71463 | 150943.674 | 95.07 | | ^1Ag | 2 | 0.7881364 | 21.44628 | 172975.944 | 96.77 | | ^1Ag | 3 | 0.8160773 | 22.20659 | 179108.252 | 92.63 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6364465 | 17.31859 | 139683.856 | 98.67 | | ^3Ag | 2 | 0.7414526 | 20.17595 | 162730.041 | 99.01 | | ^3Ag | 3 | 0.7985540 | 21.72976 | 175262.341 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5464597 | 14.86992 | 119934.034 | 94.11 | | ^1B3u | 2 | 0.7499354 | 20.40678 | 164591.793 | 96.65 | | ^1B3u | 3 | 0.7569434 | 20.59748 | 166129.880 | 95.89 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4475621 | 12.17878 | 98228.517 | 98.74 | | ^3B3u | 2 | 0.7180189 | 19.53829 | 157586.939 | 98.97 | | ^3B3u | 3 | 0.7551902 | 20.54977 | 165745.091 | 98.66 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5464597 | 14.86992 | 119934.034 | 94.11 | | ^1B2u | 2 | 0.7499354 | 20.40678 | 164591.793 | 96.65 | | ^1B2u | 3 | 0.7569434 | 20.59748 | 166129.880 | 95.89 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4475621 | 12.17878 | 98228.517 | 98.74 | | ^3B2u | 2 | 0.7180189 | 19.53829 | 157586.939 | 98.97 | | ^3B2u | 3 | 0.7551902 | 20.54977 | 165745.091 | 98.66 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8327626 | 22.66062 | 182770.257 | 97.11 | | ^1B1g | 2 | 0.8370453 | 22.77716 | 183710.206 | 97.30 | | ^1B1g | 3 | 1.2098323 | 32.92121 | 265527.487 | 95.30 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8191738 | 22.29085 | 179787.863 | 99.23 | | ^3B1g | 2 | 0.8379353 | 22.80138 | 183905.534 | 99.13 | | ^3B1g | 3 | 1.1998417 | 32.64935 | 263334.813 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4731895 | 12.87614 | 103853.079 | 97.88 | | ^1B1u | 2 | 0.6430004 | 17.49693 | 141122.284 | 97.17 | | ^1B1u | 3 | 0.7077379 | 19.25853 | 155330.520 | 94.82 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3767036 | 10.25063 | 82676.879 | 99.53 | | ^3B1u | 2 | 0.4178143 | 11.36930 | 91699.629 | 99.51 | | ^3B1u | 3 | 0.6709900 | 18.25857 | 147265.281 | 98.82 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4042979 | 11.00151 | 88733.141 | 95.71 | | ^1B2g | 2 | 0.8083029 | 21.99504 | 177401.970 | 96.54 | | ^1B2g | 3 | 0.8484038 | 23.08624 | 186203.100 | 94.68 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3530720 | 9.60758 | 77490.352 | 98.94 | | ^3B2g | 2 | 0.7920789 | 21.55356 | 173841.218 | 98.94 | | ^3B2g | 3 | 0.8403908 | 22.86820 | 184444.460 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4042979 | 11.00151 | 88733.141 | 95.71 | | ^1B3g | 2 | 0.8083029 | 21.99504 | 177401.970 | 96.54 | | ^1B3g | 3 | 0.8484038 | 23.08624 | 186203.100 | 94.68 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3530720 | 9.60758 | 77490.352 | 98.94 | | ^3B3g | 2 | 0.7920789 | 21.55356 | 173841.218 | 98.94 | | ^3B3g | 3 | 0.8403908 | 22.86820 | 184444.460 | 98.44 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4551063 | 12.38407 | 99884.294 | 98.21 | | ^1Au | 2 | 0.4731892 | 12.87613 | 103853.021 | 97.88 | | ^1Au | 3 | 1.0267647 | 27.93969 | 225348.805 | 95.92 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4178148 | 11.36932 | 91699.752 | 99.51 | | ^3Au | 2 | 0.4542140 | 12.35979 | 99688.450 | 99.34 | | ^3Au | 3 | 1.0134816 | 27.57824 | 222433.496 | 98.84 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6416578790 2 ^1Ag -108.5412714713 3 ^1Ag -108.5133306174 1 ^3Ag -108.6929613855 2 ^3Ag -108.5879552380 3 ^3Ag -108.5308538786 1 ^1B3u -108.7829481985 2 ^1B3u -108.5794724720 3 ^1B3u -108.5724644330 1 ^3B3u -108.8818458095 2 ^3B3u -108.6113889372 3 ^3B3u -108.5742176583 1 ^1B2u -108.7829481985 2 ^1B2u -108.5794724720 3 ^1B2u -108.5724644330 1 ^3B2u -108.8818458095 2 ^3B2u -108.6113889372 3 ^3B2u -108.5742176583 1 ^1B1g -108.4966452951 2 ^1B1g -108.4923625710 3 ^1B1g -108.1195756064 1 ^3B1g -108.5102340815 2 ^3B1g -108.4914725915 3 ^3B1g -108.1295661636 1 ^1B1u -108.8562184179 2 ^1B1u -108.6864074258 3 ^1B1u -108.6216699383 1 ^3B1u -108.9527042885 2 ^3B1u -108.9115936111 3 ^3B1u -108.6584178707 1 ^1B2g -108.9251099246 2 ^1B2g -108.5211050135 3 ^1B2g -108.4810041123 1 ^3B2g -108.9763358418 2 ^3B2g -108.5373289926 3 ^3B2g -108.4890170647 1 ^1B3g -108.9251099246 2 ^1B3g -108.5211050135 3 ^1B3g -108.4810041123 1 ^3B3g -108.9763358418 2 ^3B3g -108.5373289926 3 ^3B3g -108.4890170647 1 ^1Au -108.8743015331 2 ^1Au -108.8562186816 3 ^1Au -108.3026431557 1 ^3Au -108.9115930524 2 ^3Au -108.8751938652 3 ^3Au -108.3159262822 Total SCF energy: -108.9719314534 Total RSTAR energy: -109.3294078686 Total CCSD energy: -109.3293197931 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6903336 | 18.78493 | 151510.721 | 94.00 | | ^1Ag | 2 | 0.7801061 | 21.22777 | 171213.493 | 94.10 | | ^1Ag | 3 | 0.8296790 | 22.57671 | 182093.495 | 90.63 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6375780 | 17.34938 | 139932.194 | 98.60 | | ^3Ag | 2 | 0.7387753 | 20.10310 | 162142.435 | 98.68 | | ^3Ag | 3 | 0.7902866 | 21.50479 | 173447.864 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5355147 | 14.57210 | 117531.888 | 89.51 | | ^1B3u | 2 | 0.7432244 | 20.22416 | 163118.898 | 95.98 | | ^1B3u | 3 | 0.7546050 | 20.53385 | 165616.653 | 93.94 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4430422 | 12.05579 | 97236.518 | 98.35 | | ^3B3u | 2 | 0.7134832 | 19.41487 | 156591.466 | 98.89 | | ^3B3u | 3 | 0.7476320 | 20.34410 | 164086.265 | 97.99 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5355147 | 14.57210 | 117531.888 | 89.51 | | ^1B2u | 2 | 0.7432244 | 20.22416 | 163118.898 | 95.98 | | ^1B2u | 3 | 0.7546050 | 20.53385 | 165616.653 | 93.94 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4430422 | 12.05579 | 97236.518 | 98.35 | | ^3B2u | 2 | 0.7134832 | 19.41487 | 156591.466 | 98.89 | | ^3B2u | 3 | 0.7476320 | 20.34410 | 164086.265 | 97.99 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8175632 | 22.24703 | 179434.382 | 94.46 | | ^1B1g | 2 | 0.8228597 | 22.39115 | 180596.833 | 95.25 | | ^1B1g | 3 | 0.9008660 | 24.51381 | 197717.237 | 1.54 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8062604 | 21.93946 | 176953.710 | 98.69 | | ^3B1g | 2 | 0.8227865 | 22.38916 | 180580.771 | 98.43 | | ^3B1g | 3 | 0.9287304 | 25.27204 | 203832.756 | 1.75 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4616049 | 12.56091 | 101310.566 | 96.56 | | ^1B1u | 2 | 0.6404279 | 17.42693 | 140557.680 | 96.02 | | ^1B1u | 3 | 0.7145014 | 19.44257 | 156814.941 | 94.19 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3633670 | 9.88772 | 79749.837 | 99.43 | | ^3B1u | 2 | 0.4079709 | 11.10145 | 89539.270 | 99.39 | | ^3B1u | 3 | 0.6711126 | 18.26190 | 147292.191 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4024950 | 10.95245 | 88337.443 | 94.34 | | ^1B2g | 2 | 0.7993442 | 21.75126 | 175435.771 | 95.06 | | ^1B2g | 3 | 0.8472171 | 23.05395 | 185942.668 | 92.41 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3505466 | 9.53886 | 76936.075 | 98.78 | | ^3B2g | 2 | 0.7846842 | 21.35234 | 172218.282 | 98.65 | | ^3B2g | 3 | 0.8332391 | 22.67359 | 182874.846 | 97.66 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4024950 | 10.95245 | 88337.443 | 94.34 | | ^1B3g | 2 | 0.7993442 | 21.75126 | 175435.771 | 95.06 | | ^1B3g | 3 | 0.8472171 | 23.05395 | 185942.668 | 92.41 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3505466 | 9.53886 | 76936.075 | 98.78 | | ^3B3g | 2 | 0.7846842 | 21.35234 | 172218.282 | 98.65 | | ^3B3g | 3 | 0.8332391 | 22.67359 | 182874.846 | 97.66 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4470024 | 12.16355 | 98105.686 | 97.60 | | ^1Au | 2 | 0.4616050 | 12.56091 | 101310.594 | 96.56 | | ^1Au | 3 | 1.0089838 | 27.45585 | 221446.356 | 91.32 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4079714 | 11.10147 | 89539.382 | 99.39 | | ^3Au | 2 | 0.4412966 | 12.00829 | 96853.403 | 99.01 | | ^3Au | 3 | 0.9330764 | 25.39030 | 204786.602 | 4.95 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6389861452 2 ^1Ag -108.5492137118 3 ^1Ag -108.4996407732 1 ^3Ag -108.6917418001 2 ^3Ag -108.5905444927 3 ^3Ag -108.5390331693 1 ^1B3u -108.7938051012 2 ^1B3u -108.5860954018 3 ^1B3u -108.5747147927 1 ^3B3u -108.8862776156 2 ^3B3u -108.6158365707 3 ^3B3u -108.5816877544 1 ^1B2u -108.7938051012 2 ^1B2u -108.5860954018 3 ^1B2u -108.5747147927 1 ^3B2u -108.8862776156 2 ^3B2u -108.6158365707 3 ^3B2u -108.5816877544 1 ^1B1g -108.5117565856 2 ^1B1g -108.5064600709 3 ^1B1g -108.4284537676 1 ^3B1g -108.5230593605 2 ^3B1g -108.5065332539 3 ^3B1g -108.4005894121 1 ^1B1u -108.8677148832 2 ^1B1u -108.6888918760 3 ^1B1u -108.6148183437 1 ^3B1u -108.9659527966 2 ^3B1u -108.9213488562 3 ^3B1u -108.6582071853 1 ^1B2g -108.9268247852 2 ^1B2g -108.5299755971 3 ^1B2g -108.4821026515 1 ^3B2g -108.9787732403 2 ^3B2g -108.5446355553 3 ^3B2g -108.4960806792 1 ^1B3g -108.9268247852 2 ^1B3g -108.5299755971 3 ^1B3g -108.4821026515 1 ^3B3g -108.9787732403 2 ^3B3g -108.5446355553 3 ^3B3g -108.4960806792 1 ^1Au -108.8823173942 2 ^1Au -108.8677147582 3 ^1Au -108.3203359469 1 ^3Au -108.9213483468 2 ^3Au -108.8880232123 3 ^3Au -108.3962433698 Total SCF energy: -108.9719314534 Total RSTAR energy: -109.3293197931 Total CC3 energy: -109.3454827843 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6863638 | 18.67691 | 150639.440 | 92.07 | | ^1Ag | 2 | 0.7745603 | 21.07686 | 169996.342 | 90.73 | | ^1Ag | 3 | 0.8131001 | 22.12558 | 178454.832 | 54.88 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6342974 | 17.26011 | 139212.181 | 98.24 | | ^3Ag | 2 | 0.7359501 | 20.02622 | 161522.385 | 98.33 | | ^3Ag | 3 | 0.7842802 | 21.34135 | 172129.604 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5303363 | 14.43118 | 116395.362 | 85.07 | | ^1B3u | 2 | 0.7353230 | 20.00916 | 161384.744 | 95.01 | | ^1B3u | 3 | 0.7501120 | 20.41159 | 164630.553 | 91.43 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4421717 | 12.03210 | 97045.473 | 97.83 | | ^3B3u | 2 | 0.7078478 | 19.26152 | 155354.640 | 98.59 | | ^3B3u | 3 | 0.7409702 | 20.16282 | 162624.157 | 95.35 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5303363 | 14.43118 | 116395.362 | 85.07 | | ^1B2u | 2 | 0.7353230 | 20.00916 | 161384.744 | 95.01 | | ^1B2u | 3 | 0.7501120 | 20.41159 | 164630.553 | 91.43 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4421717 | 12.03210 | 97045.473 | 97.83 | | ^3B2u | 2 | 0.7078478 | 19.26152 | 155354.640 | 98.59 | | ^3B2u | 3 | 0.7409702 | 20.16282 | 162624.157 | 95.35 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7958627 | 21.65652 | 174671.665 | 1.60 | | ^1B1g | 2 | 0.8099765 | 22.04058 | 177769.288 | 91.60 | | ^1B1g | 3 | 0.8149672 | 22.17638 | 178864.615 | 93.45 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7695210 | 20.93973 | 168890.328 | 0.06 | | ^3B1g | 2 | 0.7985267 | 21.72902 | 175256.350 | 97.46 | | ^3B1g | 3 | 0.8146519 | 22.16780 | 178795.416 | 97.49 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4570097 | 12.43587 | 100302.025 | 96.06 | | ^1B1u | 2 | 0.6250795 | 17.00928 | 137189.099 | 95.43 | | ^1B1u | 3 | 0.7094623 | 19.30545 | 155708.981 | 92.59 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3635354 | 9.89230 | 79786.798 | 99.36 | | ^3B1u | 2 | 0.4066643 | 11.06590 | 89252.491 | 99.33 | | ^3B1u | 3 | 0.6670756 | 18.15205 | 146406.159 | 98.28 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4007537 | 10.90506 | 87955.275 | 92.99 | | ^1B2g | 2 | 0.7904570 | 21.50943 | 173485.248 | 93.66 | | ^1B2g | 3 | 0.8435220 | 22.95340 | 185131.668 | 88.42 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3490653 | 9.49855 | 76610.968 | 98.53 | | ^3B2g | 2 | 0.7770540 | 21.14472 | 170543.646 | 98.21 | | ^3B2g | 3 | 0.8284412 | 22.54303 | 181821.816 | 95.63 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4007537 | 10.90506 | 87955.275 | 92.99 | | ^1B3g | 2 | 0.7904570 | 21.50943 | 173485.248 | 93.66 | | ^1B3g | 3 | 0.8435220 | 22.95340 | 185131.668 | 88.42 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3490653 | 9.49855 | 76610.968 | 98.53 | | ^3B3g | 2 | 0.7770540 | 21.14472 | 170543.646 | 98.21 | | ^3B3g | 3 | 0.8284412 | 22.54303 | 181821.816 | 95.63 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4437450 | 12.07492 | 97390.779 | 97.44 | | ^1Au | 2 | 0.4570103 | 12.43588 | 100302.158 | 96.06 | | ^1Au | 3 | 0.9973059 | 27.13807 | 218883.341 | 87.09 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4066673 | 11.06598 | 89253.151 | 99.33 | | ^3Au | 2 | 0.4366647 | 11.88225 | 95836.814 | 98.84 | | ^3Au | 3 | 0.8359310 | 22.74684 | 183465.642 | 2.87 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6591189851 2 ^1Ag -108.5709224514 3 ^1Ag -108.5323827328 1 ^3Ag -108.7111854098 2 ^3Ag -108.6095326401 3 ^3Ag -108.5612025941 1 ^1B3u -108.8151464898 2 ^1B3u -108.6101597790 3 ^1B3u -108.5953707861 1 ^3B3u -108.9033110726 2 ^3B3u -108.6376349569 3 ^3B3u -108.6045125984 1 ^1B2u -108.8151464898 2 ^1B2u -108.6101597790 3 ^1B2u -108.5953707861 1 ^3B2u -108.9033110726 2 ^3B2u -108.6376349569 3 ^3B2u -108.6045125984 1 ^1B1g -108.5496201138 2 ^1B1g -108.5355063022 3 ^1B1g -108.5305156270 1 ^3B1g -108.5759618237 2 ^3B1g -108.5469560901 3 ^3B1g -108.5308309190 1 ^1B1u -108.8884731264 2 ^1B1u -108.7204032525 3 ^1B1u -108.6360204594 1 ^3B1u -108.9819473791 2 ^3B1u -108.9388185100 3 ^3B1u -108.6784072329 1 ^1B2g -108.9447290593 2 ^1B2g -108.5550258265 3 ^1B2g -108.5019608327 1 ^3B2g -108.9964175258 2 ^3B2g -108.5684287516 3 ^3B2g -108.5170416257 1 ^1B3g -108.9447290593 2 ^1B3g -108.5550258265 3 ^1B3g -108.5019608327 1 ^3B3g -108.9964175258 2 ^3B3g -108.5684287516 3 ^3B3g -108.5170416257 1 ^1Au -108.9017377409 2 ^1Au -108.8884725218 3 ^1Au -108.3481768936 1 ^3Au -108.9388155035 2 ^3Au -108.9088181263 3 ^3Au -108.5095518057 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 6045.949 1297.720 Date and time (Linux) : Wed Oct 9 09:44:05 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 40 minutes 47 seconds Total wall time used in DALTON: 21 minutes 38 seconds Date and time (Linux) : Wed Oct 9 09:44:05 2019 Host name : nazare070.cluster