************************************************************************ *************** 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 08:32:25 2019 Host name : nazare020.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 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 1.500 ******************************************************************* *********** 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 0.75000000 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 0.7500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7500000000 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: 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.411418 0.000000 1.000000 0.000000 IC 4.411418 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 114561.59 MHz ( 3.821363 cm-1) @ Nuclear repulsion energy : 32.666666666667 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 0.32 seconds Total CPU time used in HERMIT: 0.34 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 -15.823956 -1.436432 -0.375653 Huckel EHT eigenvalues for symmetry : 2 -0.716507 Huckel EHT eigenvalues for symmetry : 3 -0.716507 Huckel EHT eigenvalues for symmetry : 5 -15.736819 -0.783069 -0.121671 Huckel EHT eigenvalues for symmetry : 6 -0.300893 Huckel EHT eigenvalues for symmetry : 7 -0.300893 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:32:25 2019 Host name : nazare020.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 -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 -107.735987662 4.60D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.982048 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.422881033 1.20D+00 -6.87D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.949019 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -108.467143303 1.86D-01 -4.43D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.963455 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -108.469810026 4.11D-02 -2.67D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.963467 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.469972754 4.22D-03 -1.63D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.963635 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.469974600 4.54D-04 -1.85D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.963637 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.469974620 7.46D-05 -2.01D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.963640 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.469974620 8.40D-06 -6.13D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.963639 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.469974620 4.41D-07 -5.43D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.469974620285 4.41D-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 -15.58987829 -1.66158237 -0.65679523 0.43031261 0.50763709 1.05193164 1.51418907 1.99437682 3.42311434 3.97799900 4.28978375 4.90583590 5.93348938 8.68896891 10.78644650 12.00966473 2 B3u -0.79145600 0.47009965 1.54518619 2.41242675 3.84353837 4.40672018 5.32608497 6.08718412 3 B2u -0.79145600 0.47009965 1.54518619 2.41242675 3.84353837 4.40672018 5.32608497 6.08718412 4 B1g 1.05193164 3.97799900 4.90583590 5 B1u -15.55100786 -0.66594722 0.43306848 0.80041142 1.57818683 1.62879392 2.03257838 3.30869986 4.73235582 4.80625852 5.67159742 6.27287189 6.53102093 11.84115687 12.38685405 49.36252759 6 B2g 0.32069688 0.81649531 1.96656345 3.71015962 4.69586930 4.75498992 6.89063073 8.73363674 7 B3g 0.32069688 0.81649531 1.96656345 3.71015962 4.69586930 4.75498992 6.89063073 8.73363674 8 Au 1.62879392 4.80625852 6.27287189 E(LUMO) : 0.32069688 au (symmetry 6) - E(HOMO) : -0.65679523 au (symmetry 1) ------------------------------------------ gap : 0.97749211 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.138 0.028 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.469974620285 @ Nuclear repulsion: 32.666666666667 @ Electronic energy: -141.136641286952 @ Final gradient norm: 0.000000441350 Date and time (Linux) : Wed Oct 9 08:32:25 2019 Host name : nazare020.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 0.7025 -0.0555 0.0205 0.0755 0.0501 -0.0000 0.1323 2 N :s -0.0021 0.6507 0.2212 -0.0077 0.2085 -0.0000 0.8960 3 N :s 0.0049 -0.0325 -0.0084 -0.5437 0.2815 0.0000 -1.1382 4 N :s -0.0022 -0.1733 0.2269 2.0401 -0.1321 0.0000 1.1898 5 N :pz -0.0109 -0.5665 0.7885 -0.1819 -0.2013 0.0000 -0.3082 6 N :pz 0.0059 0.2239 -0.1697 -0.1255 -0.4645 -0.0000 0.7083 7 N :pz 0.0042 0.1772 -0.1345 -0.0908 1.8516 -0.0000 -1.3722 8 N :dxx -0.0005 -0.0077 0.0069 -0.0646 0.0071 -0.0003 -0.1168 9 N :dyy -0.0005 -0.0077 0.0069 -0.0646 0.0071 0.0003 -0.1168 10 N :dzz 0.0014 0.0176 -0.0137 -0.0645 0.0212 0.0000 -0.0628 11 N :dxx 0.0011 -0.0125 -0.0013 -0.3938 0.1372 -0.2802 -0.7994 12 N :dyy 0.0011 -0.0125 -0.0013 -0.3938 0.1372 0.2802 -0.7994 13 N :dzz 0.0005 -0.0181 0.0015 -0.4799 -0.0907 0.0000 0.1676 14 N :fxxz 0.0002 -0.0062 0.0028 0.0105 0.0309 0.0004 -0.0186 15 N :fyyz 0.0002 -0.0062 0.0028 0.0105 0.0309 -0.0004 -0.0186 16 N :fzzz -0.0002 -0.0100 0.0061 0.0129 0.0715 -0.0000 -0.1251 Orbital 8 9 10 11 12 13 1 N :s -0.5518 0.1523 -0.0000 0.3622 0.0000 1.1707 2 N :s -2.5175 0.7915 0.0000 1.2856 0.0000 3.6228 3 N :s 0.1096 0.7153 -0.0000 -1.6343 0.0000 -1.7161 4 N :s -0.2739 -0.9422 0.0000 -0.0473 -0.0000 -0.2863 5 N :pz -1.0831 -1.8813 0.0000 0.3610 -0.0000 0.5557 6 N :pz 1.5968 3.7457 -0.0000 1.1574 0.0000 -4.6460 7 N :pz -0.4428 1.0343 -0.0000 -0.9956 -0.0000 -0.0201 8 N :dxx 0.0600 0.0521 0.2024 0.0236 0.3516 -0.1892 9 N :dyy 0.0600 0.0521 -0.2024 0.0236 -0.3516 -0.1892 10 N :dzz 0.1105 0.1779 0.0000 -0.2872 -0.0000 -0.5725 11 N :dxx 0.3498 0.4338 -0.1432 -0.4311 -0.1209 -0.6605 12 N :dyy 0.3498 0.4338 0.1432 -0.4311 0.1209 -0.6605 13 N :dzz 1.0545 -0.7777 -0.0000 0.4419 -0.0000 -0.0693 14 N :fxxz -0.1064 -0.1127 -0.2268 -0.0908 0.2142 0.6403 15 N :fyyz -0.1064 -0.1127 0.2268 -0.0908 -0.2142 0.6403 16 N :fzzz -0.2215 -0.2886 -0.0000 -0.4960 -0.0000 0.6151 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.7137 -0.0717 -0.1404 -2.6872 -0.0000 0.7608 -0.2778 2 N :px -0.0677 -0.9066 0.8731 4.3202 0.0000 -1.1323 3.9969 3 N :px -0.1261 0.7865 -0.1792 0.3186 -0.0000 -0.1297 -0.3544 4 N :dxz -0.0350 0.0298 -0.0134 0.0585 -0.0000 0.7427 -0.0825 5 N :dxz -0.0329 0.0179 0.8303 -0.0753 0.0000 -0.5522 0.0374 6 N :fxxx -0.0008 0.0679 -0.0326 -0.3079 -0.1270 0.0554 -0.6137 7 N :fxyy -0.0008 0.0679 -0.0326 -0.3079 0.3809 0.0554 -0.6137 8 N :fxzz 0.0065 0.0711 -0.0609 -0.3987 -0.0000 0.1275 -0.6625 Orbital 8 1 N :px -1.8885 2 N :px 2.2888 3 N :px 0.5052 4 N :dxz 0.2589 5 N :dxz -0.5091 6 N :fxxx -0.3751 7 N :fxyy -0.3751 8 N :fxzz 0.4413 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.7137 -0.0717 -0.1404 -2.6872 0.0000 0.7608 -0.2778 2 N :py -0.0677 -0.9066 0.8731 4.3202 -0.0000 -1.1323 3.9969 3 N :py -0.1261 0.7865 -0.1792 0.3186 -0.0000 -0.1297 -0.3544 4 N :dyz -0.0350 0.0298 -0.0134 0.0585 0.0000 0.7427 -0.0825 5 N :dyz -0.0329 0.0179 0.8303 -0.0753 -0.0000 -0.5522 0.0374 6 N :fxxy -0.0008 0.0679 -0.0326 -0.3079 0.3809 0.0554 -0.6137 7 N :fyyy -0.0008 0.0679 -0.0326 -0.3079 -0.1270 0.0554 -0.6137 8 N :fyzz 0.0065 0.0711 -0.0609 -0.3987 -0.0000 0.1275 -0.6625 Orbital 8 1 N :py -1.8885 2 N :py 2.2888 3 N :py 0.5052 4 N :dyz 0.2589 5 N :dyz -0.5091 6 N :fxxy -0.3751 7 N :fyyy -0.3751 8 N :fyzz 0.4413 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy 0.0006 -0.4049 0.7032 2 N :dxy 0.5603 0.2864 -0.2417 3 N :fxyz -0.0008 0.4537 0.4284 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7061 -0.0013 -0.0219 0.0854 0.0469 0.0000 -0.2163 2 N :s -0.0037 0.5757 -0.3387 0.1388 -0.2162 0.0000 -1.2882 3 N :s 0.0074 -0.0052 -0.0755 -0.8583 0.0925 -0.0000 1.8416 4 N :s -0.0069 0.0218 -13.8562 32.4080 13.0594 0.0000 -20.3099 5 N :pz -0.0095 0.3888 -0.0776 -0.1659 -0.0078 0.0000 -0.6265 6 N :pz 0.0045 -0.0213 -0.0234 -1.3140 0.2387 -0.0000 0.2027 7 N :pz 0.0042 0.0018 5.1882 -8.7950 -4.1353 -0.0000 4.9976 8 N :dxx -0.0001 0.0020 -0.0165 -0.0939 0.0015 -0.0101 0.1974 9 N :dyy -0.0001 0.0020 -0.0165 -0.0939 0.0015 0.0101 0.1974 10 N :dzz 0.0016 -0.0011 0.0092 -0.0655 -0.0031 -0.0000 0.1788 11 N :dxx 0.0015 0.0065 0.0390 -0.9229 -0.3483 0.5896 1.6891 12 N :dyy 0.0015 0.0065 0.0390 -0.9229 -0.3483 -0.5896 1.6891 13 N :dzz 0.0020 -0.0007 -0.1362 -0.5650 0.5125 -0.0000 1.3750 14 N :fxxz -0.0001 0.0015 0.0214 0.0282 -0.0584 -0.0392 -0.0097 15 N :fyyz -0.0001 0.0015 0.0214 0.0282 -0.0584 0.0392 -0.0097 16 N :fzzz -0.0004 0.0013 0.0251 0.0113 -0.0641 0.0000 -0.0178 Orbital 8 9 10 11 12 1 N :s 0.2599 0.3157 -0.0000 0.0009 -0.0000 2 N :s 1.5578 0.5638 0.0000 -0.1894 0.0000 3 N :s -0.5113 -3.8723 0.0000 0.7446 0.0000 4 N :s 10.7967 7.5364 -0.0000 5.4563 -0.0000 5 N :pz -2.0389 -1.0721 0.0000 -0.4281 0.0000 6 N :pz 2.2060 4.0723 -0.0000 -1.0237 -0.0000 7 N :pz -2.5321 -0.9155 0.0000 -1.3374 0.0000 8 N :dxx 0.0618 -0.4057 0.2803 0.0562 -0.3854 9 N :dyy 0.0618 -0.4057 -0.2803 0.0562 0.3854 10 N :dzz -0.3696 -0.5351 0.0000 -0.0241 0.0000 11 N :dxx -0.7778 -1.3594 -0.4583 -0.3338 -0.1844 12 N :dyy -0.7778 -1.3594 0.4583 -0.3338 0.1844 13 N :dzz -0.1077 -2.0349 0.0000 0.2805 0.0000 14 N :fxxz -0.2518 -0.0750 0.3666 0.6137 0.5825 15 N :fyyz -0.2518 -0.0750 -0.3666 0.6137 -0.5825 16 N :fzzz -0.1457 0.1092 0.0000 -0.1218 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.5166 -0.4801 -0.6786 -3.3037 0.5544 -0.0000 -2.6723 2 N :px -0.0248 -0.2105 -2.7512 7.5415 1.6203 0.0000 12.3710 3 N :px 1.2691 2.1723 -1.4289 1.1289 0.8233 0.0000 0.5270 4 N :dxz 0.0118 -0.0390 0.1216 -0.2415 -0.0332 -0.0000 -0.6605 5 N :dxz -0.1380 -0.6855 2.8634 -2.2329 -2.0336 -0.0000 -2.7421 6 N :fxxx 0.0122 0.0323 0.0279 -0.2663 -0.0097 -0.1716 -1.0625 7 N :fxyy 0.0122 0.0323 0.0279 -0.2663 -0.0097 0.5148 -1.0625 8 N :fxzz 0.0265 0.0994 -0.1978 -0.0454 0.8089 -0.0000 -0.3586 Orbital 8 1 N :px 2.9204 2 N :px -3.5466 3 N :px -0.2132 4 N :dxz -1.7032 5 N :dxz -0.7189 6 N :fxxx 0.4105 7 N :fxyy 0.4105 8 N :fxzz 1.2209 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.5166 -0.4801 -0.6786 -3.3037 0.5544 -0.0000 -2.6723 2 N :py -0.0248 -0.2105 -2.7512 7.5415 1.6203 0.0000 12.3710 3 N :py 1.2691 2.1723 -1.4289 1.1289 0.8233 -0.0000 0.5270 4 N :dyz 0.0118 -0.0390 0.1216 -0.2415 -0.0332 0.0000 -0.6605 5 N :dyz -0.1380 -0.6855 2.8634 -2.2329 -2.0336 0.0000 -2.7421 6 N :fxxy 0.0122 0.0323 0.0279 -0.2663 -0.0097 0.5148 -1.0625 7 N :fyyy 0.0122 0.0323 0.0279 -0.2663 -0.0097 -0.1716 -1.0625 8 N :fyzz 0.0265 0.0994 -0.1978 -0.0454 0.8089 -0.0000 -0.3586 Orbital 8 1 N :py 2.9204 2 N :py -3.5466 3 N :py -0.2132 4 N :dyz -1.7032 5 N :dyz -0.7189 6 N :fxxy 0.4105 7 N :fyyy 0.4105 8 N :fyzz 1.2209 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0203 -0.5606 0.7707 2 N :dxy 1.1793 0.9166 0.3687 3 N :fxyz -0.0784 -0.7333 -1.1649 Total CPU time used in SIRIUS : 0.18 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 08:32:25 2019 Host name : nazare020.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster MP2 energy : -108.8238539060627801 Iter. 1: Coupled cluster CC2 energy : -108.8238226041370638 Iter. 2: Coupled cluster CC2 energy : -108.8255191273022859 Iter. 3: Coupled cluster CC2 energy : -108.8256619460858161 Iter. 4: Coupled cluster CC2 energy : -108.8256307330229475 Iter. 5: Coupled cluster CC2 energy : -108.8256301699332482 Iter. 6: Coupled cluster CC2 energy : -108.8256310405843976 Iter. 7: Coupled cluster CC2 energy : -108.8256310027101961 Iter. 8: Coupled cluster CC2 energy : -108.8256309707966096 Iter. 9: Coupled cluster CC2 energy : -108.8256309725337587 CC2 energy converged to within 0.10D-07 is -108.825630972534 Final 2-norm of the CC vector function: 1.69319639D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.4699746203 Total MP2 energy: -108.8238539061 Total CC2 energy: -108.8256309725 +--------------------------------------------+ ! 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: 13845 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 68 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7276781512 19.8011297536 2 0.7702410235 20.9593244236 3 0.8166247771 22.2214905658 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.097952821331631 @@ 1 2 -108.055389949076456 @@ 1 3 -108.009006195406499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8988 % Double Excitation Contribution : 4.1012 % ||T1||/||T2|| : 4.8356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.927648 | | 5 5 | 1 2 | 68 | | -0.244876 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.047232 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.066793 | | 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.048799 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.066793 | | 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.048799 | | 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | -0.049413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.195856 Printed all double excitations greater than 0.040503 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9917 % Double Excitation Contribution : 3.0083 % ||T1||/||T2|| : 5.6781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.292849 | | 1 1 | 2 3 | 28 | | 0.355039 | | 5 5 | 1 2 | 68 | | 0.823774 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | -0.053476 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.048156 | | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | -0.043443 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.042962 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.042962 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | -0.043804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.196969 Printed all double excitations greater than 0.034689 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1711 % Double Excitation Contribution : 4.8289 % ||T1||/||T2|| : 4.4395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.863500 | | 5 5 | 1 2 | 68 | | -0.424576 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | -0.052410 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.054852 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.054852 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.069954 | | 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.047985 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.069954 | | 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.047985 | | 1 1 5 5 | 2 1 2 2 | 73 72 | 9318 | -0.045106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195111 Printed all double excitations greater than 0.043949 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 68 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6573046943 17.8861705804 2 0.7217322454 19.6393334260 3 0.8091245888 22.0174000592 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.168326278205342 @@ 1 2 -108.103898727145435 @@ 1 3 -108.016506383746304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2461 % Double Excitation Contribution (+/-): 0.2528 % / 0.5011 % ||T1||/||T2|| : 11.4738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.858357 | | 5 5 | 1 2 | 68 | | 0.431123 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.022376 | | 1 6 5 2 | 1 2 2 1 | 72 44 | (-) 9218 | 0.017509 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.022376 | | 1 7 5 3 | 1 2 2 1 | 72 52 | (-) 9226 | 0.017509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8764 % Double Excitation Contribution (+/-): 0.3200 % / 0.8036 % ||T1||/||T2|| : 9.3809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.449073 | | 1 1 | 2 3 | 28 | | 0.544384 | | 5 5 | 1 2 | 68 | | 0.693887 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.023534 | | 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | -0.021637 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | 0.021466 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | 0.021466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198873 Printed all double excitations greater than 0.021200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1089 % Double Excitation Contribution (+/-): 0.5966 % / 1.2944 % ||T1||/||T2|| : 7.2028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.811103 | | 5 5 | 1 2 | 68 | | -0.543074 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | -0.030135 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.031992 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.031992 | | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.033901 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.033901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198100 Printed all double excitations greater than 0.027503 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6122460257 16.6600618353 2 0.7410203456 20.1641893327 3 0.8686149529 23.6362152149 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.213384946873617 @@ 2 2 -108.084610626888619 @@ 2 3 -107.957016019595329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2374 % Double Excitation Contribution : 3.7626 % ||T1||/||T2|| : 5.0574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.963286 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.084293 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.050291 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.065453 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.047796 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | -0.049299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.196201 Printed all double excitations greater than 0.038795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2683 % Double Excitation Contribution : 3.7317 % ||T1||/||T2|| : 5.0791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.975144 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.067487 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.060723 | | 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.045755 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.061555 | | 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.045778 | | 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | -0.048085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196233 Printed all double excitations greater than 0.038635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9983 % Double Excitation Contribution : 3.0017 % ||T1||/||T2|| : 5.6846 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 | 22 | | 0.979162 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | -0.037208 | | 1 1 2 1 | 12 7 1 3 | 33 33 | 1729 | -0.034992 | | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.069559 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.053141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196975 Printed all double excitations greater than 0.034651 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5156041423 14.0303024177 2 0.7228748574 19.6704254800 3 0.8548187794 23.2608022356 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.310026830184412 @@ 2 2 -108.102756115149674 @@ 2 3 -107.970812193152724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1547 % Double Excitation Contribution (+/-): 0.2164 % / 0.6289 % ||T1||/||T2|| : 10.8307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.960228 | | 6 5 | 2 2 | 47 | | -0.250063 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.020313 | | 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.020343 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.020429 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.029322 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.022028 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.022609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8981 % Double Excitation Contribution (+/-): 0.3145 % / 0.7874 % ||T1||/||T2|| : 9.4738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.975716 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.022902 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.030181 | | 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.022030 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.030118 | | 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.022380 | | 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | 0.023099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0114 % Double Excitation Contribution (+/-): 0.2941 % / 0.6945 % ||T1||/||T2|| : 10.0078 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 | 22 | | 0.971684 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.025719 | | 6 1 5 1 | 7 7 2 3 | 52 33 | (+) 1748 | -0.019936 | | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.026043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019885 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6122460257 16.6600618353 2 0.7410203456 20.1641893327 3 0.8686149529 23.6362152149 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.213384946873617 @@ 3 2 -108.084610626888633 @@ 3 3 -107.957016019595329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2374 % Double Excitation Contribution : 3.7626 % ||T1||/||T2|| : 5.0574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.963286 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.065453 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.047796 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.084293 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.050291 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | -0.049299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.196201 Printed all double excitations greater than 0.038795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2683 % Double Excitation Contribution : 3.7317 % ||T1||/||T2|| : 5.0791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.975144 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.067487 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.061555 | | 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.045778 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.060723 | | 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.045755 | | 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | -0.048085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196233 Printed all double excitations greater than 0.038635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9983 % Double Excitation Contribution : 3.0017 % ||T1||/||T2|| : 5.6846 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 | 25 | | 0.979162 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 12 2 3 | 11 38 | 1972 | -0.034992 | | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.053141 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.069559 | | 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | -0.037208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196975 Printed all double excitations greater than 0.034651 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5156041423 14.0303024177 2 0.7228748574 19.6704254800 3 0.8548187794 23.2608022356 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.310026830184412 @@ 3 2 -108.102756115149674 @@ 3 3 -107.970812193152724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1547 % Double Excitation Contribution (+/-): 0.2164 % / 0.6289 % ||T1||/||T2|| : 10.8307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.960228 | | 7 5 | 2 2 | 47 | | -0.250063 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.029322 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.022028 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.020313 | | 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.020343 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.022609 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.020429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8981 % Double Excitation Contribution (+/-): 0.3145 % / 0.7874 % ||T1||/||T2|| : 9.4738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.975716 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.022902 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.030118 | | 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.022380 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.030181 | | 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.022030 | | 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | 0.023099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0114 % Double Excitation Contribution (+/-): 0.2941 % / 0.6945 % ||T1||/||T2|| : 10.0078 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 | 25 | | 0.971684 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.026043 | | 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.025719 | | 8 1 5 2 | 3 9 2 1 | 29 30 | (+) 5163 | 0.019936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019885 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9007540170 24.5107636363 2 0.9046529127 24.6168579853 3 1.2301581886 33.4743071096 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.924876955493758 @@ 4 2 -107.920978059792517 @@ 4 3 -107.595472783912072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3124 % Double Excitation Contribution : 2.6876 % ||T1||/||T2|| : 6.0173 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 | 17 | | 0.696429 | | 3 2 | 1 1 | 10 | | 0.696429 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.043088 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.040148 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.040148 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.043088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197294 Printed all double excitations greater than 0.032788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4214 % Double Excitation Contribution : 2.5786 % ||T1||/||T2|| : 6.1466 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 | 17 | | 0.696844 | | 3 2 | 1 1 | 10 | | -0.696844 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.037578 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.037578 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.037578 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.037578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197405 Printed all double excitations greater than 0.032116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.4743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5090 % Double Excitation Contribution : 3.4910 % ||T1||/||T2|| : 5.2579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.980497 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 5 1 2 | 20 18 | 3322 | -0.041484 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.048279 | | 8 1 1 5 | 2 7 3 2 | 8 78 | 10578 | 0.058207 | | 8 1 1 5 | 3 7 3 2 | 9 78 | 10579 | -0.043797 | | 8 1 1 5 | 3 8 2 2 | 6 79 | 10607 | -0.044993 | | 7 1 2 5 | 7 7 1 2 | 16 78 | 10586 | 0.058207 | | 7 1 2 5 | 8 7 1 2 | 17 78 | 10587 | -0.043797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196478 Printed all double excitations greater than 0.037368 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8865253926 24.1235830706 2 0.9059538859 24.6522592655 3 1.2134374161 33.0193117439 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.939105579910759 @@ 4 2 -107.919677086643404 @@ 4 3 -107.612193556447934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2269 % Double Excitation Contribution (+/-): 0.2003 % / 0.5728 % ||T1||/||T2|| : 11.3293 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 | 17 | | 0.702550 | | 3 2 | 1 1 | 10 | | 0.702550 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.006970 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.004957 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.003580 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005222 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.007898 | | 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.004730 | | 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.004918 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005223 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.008238 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.005912 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.009228 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.005051 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005222 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007898 | | 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.004918 | | 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.004730 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.004957 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.003580 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.006970 | | 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.004538 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.006899 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.009105 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.006899 | | 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.004538 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.008538 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.010166 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.003779 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005223 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.008238 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.009228 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.005912 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.005051 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.008538 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.010166 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.003779 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.007857 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.013578 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.010262 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.011482 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.003580 | | 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.004531 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.005841 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.006599 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.017384 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.004572 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.010244 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.013560 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.005898 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.007598 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.005175 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.003650 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.005592 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (-) 3553 | -0.003619 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (+) 3554 | 0.003658 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.004242 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006646 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | -0.004187 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.005784 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.015908 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.003713 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005053 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005279 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008842 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.006443 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.003650 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.005592 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (-) 4120 | -0.003619 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (+) 4121 | -0.003658 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.004242 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006646 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | -0.004187 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.007857 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.013578 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.010262 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.011482 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.003580 | | 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.004531 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.005841 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.006599 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.015908 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.006443 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.017384 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.010244 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.013560 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.005898 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.007598 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.005175 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.003713 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005053 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005279 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.004572 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.005784 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008842 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.008224 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.004748 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.008224 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.004748 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.004143 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.004143 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.006079 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.005881 | | 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.004166 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.007422 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.005123 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006079 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.007422 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.005123 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.005881 | | 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.004166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199225 Printed all double excitations greater than 0.003517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1484 % Double Excitation Contribution (+/-): 0.2075 % / 0.6442 % ||T1||/||T2|| : 10.7899 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 | 17 | | 0.703010 | | 3 2 | 1 1 | 10 | | -0.703010 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.020464 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0284 % Double Excitation Contribution (+/-): 0.2547 % / 0.7168 % ||T1||/||T2|| : 10.0959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.990603 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 2 1 | 46 22 | (+) 1159 | -0.019801 | | 1 6 3 5 | 11 1 1 2 | 35 46 | (+) 2420 | -0.019801 | | 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.028517 | | 8 1 1 5 | 3 7 3 2 | 9 78 | (-) 10579 | 0.021665 | | 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | 0.022246 | | 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.028517 | | 7 1 2 5 | 8 7 1 2 | 17 78 | (-) 10587 | 0.021665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.019714 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 51 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6963396218 18.9483649904 2 0.7128838383 19.3985560201 3 0.7371029007 20.0575902323 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.129291350699248 @@ 5 2 -108.112747134268901 @@ 5 3 -108.088528071867145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7813 % Double Excitation Contribution : 2.2187 % ||T1||/||T2|| : 6.6386 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 | 43 | | -0.679972 | | 7 3 | 1 1 | 51 | | 0.679969 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.033155 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.033155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.197769 Printed all double excitations greater than 0.029791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7297 % Double Excitation Contribution : 3.2703 % ||T1||/||T2|| : 5.4386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.747315 | | 5 1 | 1 3 | 29 | | 0.470607 | | 6 2 | 1 1 | 43 | | 0.289951 | | 7 3 | 1 1 | 51 | | 0.289951 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.038321 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | -0.039084 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.067577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.196702 Printed all double excitations greater than 0.036168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4841 % Double Excitation Contribution : 4.5159 % ||T1||/||T2|| : 4.5983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.490701 | | 1 5 | 2 2 | 73 | | 0.275512 | | 5 1 | 1 3 | 29 | | 0.792665 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.049605 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.061515 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.056445 | | 1 2 5 2 | 11 2 1 1 | 69 41 | 3429 | -0.047341 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.056445 | | 6 3 2 3 | 3 3 1 1 | 45 49 | 4077 | -0.047341 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.057646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195432 Printed all double excitations greater than 0.042501 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 51 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6118150121 16.6483333594 2 0.6522403680 17.7483632513 3 0.6718020026 18.2806624063 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.213815960442432 @@ 5 2 -108.173390604517337 @@ 5 3 -108.153828969915892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4965 % Double Excitation Contribution (+/-): 0.1559 % / 0.3476 % ||T1||/||T2|| : 14.0575 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 | 43 | | 0.637770 | | 6 2 | 2 1 | 44 | | -0.228452 | | 7 3 | 1 1 | 51 | | 0.637786 | | 7 3 | 2 1 | 52 | | -0.228454 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.005047 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.005048 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009835 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004727 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003336 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003797 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.003938 | | 5 2 1 2 | 2 3 3 1 | 30 42 | (-) 3474 | 0.003281 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003396 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.006856 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003526 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003887 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.004344 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.007022 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.005108 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.007288 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003302 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.004548 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | -0.002963 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | 0.004038 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012089 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004960 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.008561 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.003185 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003552 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003526 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003887 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.004345 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003338 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003797 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.003938 | | 5 3 1 3 | 6 4 1 1 | 6 50 | (-) 4122 | 0.003282 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.008560 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.007023 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.005110 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.007290 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003301 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.004548 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | -0.002963 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | 0.004038 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.003184 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.007186 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009837 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.004905 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.003955 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.003396 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003305 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003190 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.007493 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004728 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003240 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012091 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004961 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003553 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.006855 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004848 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004222 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004847 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004222 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.007765 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.003707 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.007765 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003707 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003024 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.003024 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005976 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003262 | | 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.002902 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004431 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004671 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.002877 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003909 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003032 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.002849 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005977 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003299 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.006652 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003558 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004941 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.005204 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.007172 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.002937 | | 2 1 5 2 | 5 7 1 1 | 46 28 | (+) 8335 | 0.003047 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.006733 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004064 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.007172 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.002937 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | -0.003349 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.007765 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003707 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.007765 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.003707 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.003024 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003024 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003262 | | 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.002901 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004431 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.004671 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.002877 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003910 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003032 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.002850 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005976 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005976 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.007172 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.002937 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003300 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.006733 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.007172 | | 5 1 3 3 | 13 7 1 1 | 40 31 | (+) 11409 | 0.003048 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.006654 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003558 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004940 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.005204 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.002937 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004064 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003349 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003887 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003887 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.007185 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.007493 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.004906 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003955 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003304 | | 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003190 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.199496 Printed all double excitations greater than 0.002838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4633 % Double Excitation Contribution (+/-): 0.1416 % / 0.3951 % ||T1||/||T2|| : 13.6130 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 | 43 | | -0.672837 | | 6 2 | 2 1 | 44 | | 0.203371 | | 7 3 | 1 1 | 51 | | 0.672840 | | 7 3 | 2 1 | 52 | | -0.203366 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.009748 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.009461 | | 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | -0.003811 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.007143 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.004903 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.006151 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.004684 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.003713 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004897 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003321 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | -0.004026 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004191 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.004631 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (-) 3419 | 0.003078 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.004703 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004571 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.006303 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.008448 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.003624 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.005005 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.003744 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.004114 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.013118 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.005362 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003994 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.005678 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.003041 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003902 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.003789 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003102 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.004028 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004191 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.004630 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (-) 4067 | -0.003077 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.007143 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004904 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003994 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005683 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.004697 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.004576 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.006301 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.008447 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003625 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.005006 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | -0.003744 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | 0.004113 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.003042 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.009372 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009748 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.006153 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.004150 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.004685 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.003712 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.003789 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003102 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.009460 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.005352 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | 0.003811 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013118 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.005361 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003902 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004899 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003322 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003757 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003757 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.008082 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.003943 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005458 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.003660 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.002992 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004766 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004787 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.003015 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004172 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003235 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.002982 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.005910 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.003453 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.004472 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003228 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.006380 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.004180 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003032 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.002954 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | -0.003006 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.005174 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.005771 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.002981 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.006961 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.002988 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.003365 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003739 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | 0.003197 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005458 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003660 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.008082 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.003943 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.002993 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004768 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.004788 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003016 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004171 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003236 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.002981 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005911 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.003365 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003452 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (+) 11278 | 0.002972 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.004471 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003227 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.006963 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.006378 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.004181 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003034 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.002953 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003007 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005175 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.005771 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.002981 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.002989 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003741 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003198 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004065 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.004196 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.003737 | | 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.003456 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.003215 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.004145 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004065 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.004196 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.003737 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.009371 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.005353 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004151 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.003457 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.003216 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.004146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.002930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3735 % Double Excitation Contribution (+/-): 0.1741 % / 0.4524 % ||T1||/||T2|| : 12.5938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.648001 | | 1 5 | 2 2 | 73 | | 0.241085 | | 5 1 | 1 3 | 29 | | 0.647868 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004205 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 1204 | 0.003660 | | 5 1 1 1 | 1 2 2 3 | 15 28 | (-) 2283 | -0.003559 | | 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | -0.004212 | | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.009367 | | 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | 0.007311 | | 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.008091 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.011980 | | 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004730 | | 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.004996 | | 5 1 1 1 | 8 4 1 3 | 8 30 | (+) 2444 | 0.003732 | | 5 1 1 1 | 7 4 2 3 | 21 30 | (-) 2457 | 0.004294 | | 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.005877 | | 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.003778 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.011980 | | 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004730 | | 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | -0.005486 | | 7 1 3 1 | 3 7 1 3 | 53 33 | (-) 2741 | -0.003270 | | 1 1 5 1 | 1 1 1 2 | 59 14 | (-) 1151 | 0.003584 | | 1 1 5 1 | 12 1 1 2 | 70 14 | (-) 1162 | -0.003492 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004205 | | 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | 0.008316 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | 0.007952 | | 1 1 5 1 | 12 2 1 3 | 70 28 | (+) 2338 | -0.006057 | | 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | 0.007710 | | 1 1 5 1 | 7 3 1 3 | 65 29 | (-) 2417 | -0.005800 | | 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | -0.003670 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.014275 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.008427 | | 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | 0.003421 | | 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005667 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.004012 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.007283 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.015307 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.004729 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.003825 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.008414 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.009068 | | 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.003214 | | 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005667 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.014276 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.004012 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.008414 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.009068 | | 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003421 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.007282 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.015308 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.004730 | | 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | 0.003214 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.003306 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.003825 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.008428 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.008975 | | 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.008073 | | 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.006952 | | 5 5 1 5 | 14 6 1 2 | 14 73 | (-) 6062 | 0.004695 | | 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.005718 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.006289 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.005258 | | 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004241 | | 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.005976 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.008975 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | 0.003292 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.007682 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.004148 | | 6 1 1 2 | 7 3 2 1 | 15 24 | (+) 8084 | -0.004071 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.013872 | | 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.005217 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.003652 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008731 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.008082 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005482 | | 2 1 5 2 | 7 3 2 1 | 55 24 | (+) 8124 | 0.003200 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.006203 | | 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | 0.003530 | | 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.006598 | | 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | 0.005365 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | 0.004050 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | -0.004502 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.003500 | | 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.003704 | | 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | 0.004502 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.007682 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.004148 | | 7 1 1 3 | 1 3 2 1 | 9 27 | (+) 11158 | -0.004071 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.013872 | | 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.005217 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.003651 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008731 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.008081 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005482 | | 3 1 5 3 | 1 3 2 1 | 49 27 | (+) 11198 | 0.003200 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.006203 | | 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | 0.003530 | | 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | 0.004502 | | 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.006598 | | 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | 0.005365 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | -0.004050 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | 0.004502 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.003500 | | 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.003704 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.003305 | | 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | 0.004050 | | 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | 0.004050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.199372 Printed all double excitations greater than 0.003166 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5514981942 15.0070292539 2 0.7593741576 20.6636219629 3 0.9213914961 25.0723380085 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.274132778316527 @@ 6 2 -108.066256814886017 @@ 6 3 -107.904239476420926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4181 % Double Excitation Contribution : 3.5819 % ||T1||/||T2|| : 5.1882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.957477 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.078834 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.060046 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.048033 | | 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.044923 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.047514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.196385 Printed all double excitations greater than 0.037852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3794 % Double Excitation Contribution : 3.6206 % ||T1||/||T2|| : 5.1595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.976137 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.045923 | | 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.046406 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.062842 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.063219 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.063311 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.051275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196346 Printed all double excitations greater than 0.038056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5370 % Double Excitation Contribution : 3.4630 % ||T1||/||T2|| : 5.2798 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 | 25 | | 0.975476 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.062826 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.055597 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.066626 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.058105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196506 Printed all double excitations greater than 0.037218 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4962582352 13.5038735050 2 0.7513243362 20.4445751792 3 0.9116865048 24.8082517610 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.329372737347498 @@ 6 2 -108.074306636313054 @@ 6 3 -107.913944467739825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1325 % Double Excitation Contribution (+/-): 0.2377 % / 0.6298 % ||T1||/||T2|| : 10.6900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.960222 | | 6 1 | 2 3 | 18 | | -0.251006 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.019068 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.028704 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.019861 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.021619 | | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.021884 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.019028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9536 % Double Excitation Contribution (+/-): 0.2739 % / 0.7725 % ||T1||/||T2|| : 9.7245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.983494 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.022679 | | 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.022924 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (+) 2241 | 0.023421 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.030895 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (+) 2665 | 0.021652 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.031033 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | 0.025612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.020459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8655 % Double Excitation Contribution (+/-): 0.3321 % / 0.8024 % ||T1||/||T2|| : 9.3349 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 | 25 | | 0.974810 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.032226 | | 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.027496 | | 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.024831 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.028780 | | 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.025937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021303 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5514981942 15.0070292539 2 0.7593741576 20.6636219629 3 0.9213914961 25.0723380085 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.274132778316527 @@ 7 2 -108.066256814886032 @@ 7 3 -107.904239476420926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4181 % Double Excitation Contribution : 3.5819 % ||T1||/||T2|| : 5.1882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.957477 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.060046 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.078834 | | 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.044923 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.048033 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.047514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.196385 Printed all double excitations greater than 0.037852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3794 % Double Excitation Contribution : 3.6206 % ||T1||/||T2|| : 5.1595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.976137 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.046406 | | 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.045923 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.063219 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.062842 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.063311 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.051275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196346 Printed all double excitations greater than 0.038056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5370 % Double Excitation Contribution : 3.4630 % ||T1||/||T2|| : 5.2798 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 | 28 | | 0.975476 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.058105 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.055597 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.062826 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.066626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196506 Printed all double excitations greater than 0.037218 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4962582352 13.5038735050 2 0.7513243362 20.4445751792 3 0.9116865048 24.8082517610 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.329372737347498 @@ 7 2 -108.074306636313068 @@ 7 3 -107.913944467739825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1325 % Double Excitation Contribution (+/-): 0.2377 % / 0.6298 % ||T1||/||T2|| : 10.6900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.960222 | | 7 1 | 2 3 | 18 | | -0.251006 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.019028 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.028704 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.019068 | | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.021619 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.019861 | | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.021884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9536 % Double Excitation Contribution (+/-): 0.2739 % / 0.7725 % ||T1||/||T2|| : 9.7245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.983494 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.022924 | | 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.022679 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (+) 2241 | 0.021652 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.031033 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (+) 2665 | 0.023421 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.030895 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | 0.025612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.020459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8655 % Double Excitation Contribution (+/-): 0.3321 % / 0.8024 % ||T1||/||T2|| : 9.3349 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 | 28 | | 0.974810 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.028780 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.025937 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.027496 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.032226 | | 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.024831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021303 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6857631292 18.6605639866 2 0.6963395897 18.9483641147 3 1.1838552824 32.2143409396 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.139867843301801 @@ 8 2 -108.129291382879032 @@ 8 3 -107.641775690089929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0837 % Double Excitation Contribution : 1.9163 % ||T1||/||T2|| : 7.1542 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 | 18 | | -0.676542 | | 7 2 | 1 1 | 10 | | 0.676544 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.010054 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.008502 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.007634 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.010168 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.006940 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.014718 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.006940 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.008437 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008259 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.008502 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.007635 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.014718 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.006940 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.010168 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.006940 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.008437 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.010054 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008259 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007577 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007577 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.005958 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.017000 | | 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.008025 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.017000 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.008025 | | 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.005604 | | 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.005604 | | 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.006613 | | 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.005637 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009935 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.010012 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.006241 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008539 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.005683 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.006594 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.006196 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.013133 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.013133 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.008810 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.008810 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | 0.005845 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.015149 | | 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | -0.006528 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.005845 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.007832 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.015149 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.006528 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.005958 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.017000 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.008025 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.017000 | | 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.008025 | | 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.005604 | | 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.005604 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.013133 | | 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.006613 | | 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.005637 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009935 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.010012 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.006241 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008539 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.005683 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.006594 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.006196 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.013133 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.008810 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.008810 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.015149 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | 0.005845 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.015149 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.006528 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.005845 | | 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | -0.006528 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.007832 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.008502 | | 8 1 1 1 | 2 12 1 2 | 2 25 | 9012 | 0.006444 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.021444 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.007509 | | 8 1 1 1 | 3 13 1 2 | 3 26 | 9044 | -0.008605 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.006940 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.006633 | | 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | -0.005691 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.010083 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.017872 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.007634 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.010285 | | 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | -0.008724 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.008853 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010434 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.006906 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.026867 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.015290 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.006301 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.010057 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.008437 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.010892 | | 4 1 5 1 | 3 11 2 2 | 31 24 | 9010 | 0.005615 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.012059 | | 4 1 5 1 | 2 12 1 2 | 27 25 | 9037 | -0.007619 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.006940 | | 4 1 5 1 | 1 13 1 2 | 26 26 | 9067 | -0.005930 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.011855 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.010084 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.017872 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.007635 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.010285 | | 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | 0.008724 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.021443 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.007508 | | 6 2 3 2 | 7 7 1 1 | 24 46 | 9685 | 0.008605 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.006940 | | 4 2 5 2 | 3 6 1 1 | 28 45 | 9658 | -0.005615 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.008502 | | 4 2 5 2 | 2 6 2 1 | 30 45 | 9660 | -0.006444 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.026867 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.012059 | | 4 2 5 2 | 3 7 2 1 | 31 46 | 9692 | 0.007619 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.006940 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010434 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.006906 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.010892 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.008852 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.015290 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.006300 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.010057 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.008437 | | 6 3 3 3 | 6 1 1 1 | 23 47 | 9715 | 0.005930 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.011855 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.006633 | | 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | 0.005691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.198074 Printed all double excitations greater than 0.005537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7813 % Double Excitation Contribution : 2.2187 % ||T1||/||T2|| : 6.6386 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 | 18 | | 0.679968 | | 7 2 | 1 1 | 10 | | 0.679973 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.033154 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.033154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.197769 Printed all double excitations greater than 0.029791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5701 % Double Excitation Contribution : 3.4299 % ||T1||/||T2|| : 5.3062 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 | 19 | | 0.671282 | | 7 2 | 2 1 | 11 | | -0.671326 | +-----------------------------------------------------------------------------+ | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.037414 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.037413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.196540 Printed all double excitations greater than 0.037040 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6522394445 17.7483381220 2 0.6856603110 18.6577661615 3 1.1631009073 31.6495856646 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.173391528003989 @@ 8 2 -108.139970661484000 @@ 8 3 -107.662530065191575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4632 % Double Excitation Contribution (+/-): 0.1416 % / 0.3951 % ||T1||/||T2|| : 13.6126 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 | 18 | | 0.672843 | | 6 3 | 2 1 | 19 | | -0.203368 | | 7 2 | 1 1 | 10 | | 0.672834 | | 7 2 | 2 1 | 11 | | -0.203365 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004669 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004191 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004701 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.005873 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003918 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004191 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.009373 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.005873 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.005353 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004701 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.004151 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004669 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003918 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003757 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003757 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.008082 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.003943 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005458 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.003660 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.002992 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004767 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.004787 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003015 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004172 | | 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003236 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.002982 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005909 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.006381 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.004181 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003032 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.002954 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.003453 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.003365 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004471 | | 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003006 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005174 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.005770 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.002981 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.003215 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003228 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003739 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.006962 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.002988 | | 5 7 2 5 | 13 3 1 2 | 37 48 | (+) 5058 | -0.003197 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005458 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.003660 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.008082 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.003943 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005909 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.002992 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004767 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.004787 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003015 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004172 | | 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003235 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.002982 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.003453 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (+) 6912 | -0.002971 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004471 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003228 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.003365 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.003215 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.006961 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.002988 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.006381 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.004182 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003032 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.002954 | | 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003006 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005174 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.005770 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.002981 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003739 | | 5 6 3 5 | 7 3 1 2 | 34 48 | (+) 7970 | -0.003197 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004065 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.004196 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004632 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | -0.003078 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.010093 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003638 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.004103 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.003457 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.003041 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.004702 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | 0.004576 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.006304 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.008450 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003737 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.003624 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.005005 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.003744 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.004114 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.003120 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004897 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003321 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.012777 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.007146 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004903 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.004145 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.005115 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.004027 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004708 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.003562 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.003993 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005680 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.004701 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | 0.004574 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.006303 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.008449 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003737 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.003624 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.005005 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.003744 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.004114 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.009373 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.010092 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003638 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.005353 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.004103 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.003457 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.004027 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004065 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004196 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004631 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | -0.003078 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.012776 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004709 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.003562 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004897 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003321 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.005115 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004151 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.003120 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.007145 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004903 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.004145 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.003993 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.005680 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.003041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.002931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2983 % Double Excitation Contribution (+/-): 0.1746 % / 0.5271 % ||T1||/||T2|| : 11.8962 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 | 18 | | 0.680608 | | 7 2 | 1 1 | 10 | | -0.680606 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.003714 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004916 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004275 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (-) 1222 | -0.004277 | | 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1225 | -0.003840 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | 0.006208 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.006312 | | 1 3 5 2 | 11 6 1 1 | 69 15 | (+) 1245 | -0.003376 | | 1 3 5 2 | 11 6 1 1 | 69 15 | (-) 1245 | -0.004244 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.004299 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | 0.004275 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (-) 1454 | 0.004277 | | 5 2 1 3 | 1 2 3 1 | 29 18 | (-) 1457 | 0.003840 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.009604 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | 0.003628 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | 0.006312 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | -0.005898 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006208 | | 6 2 2 3 | 7 2 1 1 | 49 18 | (+) 1477 | 0.003376 | | 6 2 2 3 | 7 2 1 1 | 49 18 | (-) 1477 | 0.004244 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (+) 1489 | -0.003713 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.003714 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | -0.004840 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004916 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004299 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | -0.003813 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003813 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.005720 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.003776 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005720 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.003776 | | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.016351 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.006247 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.006150 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (+) 2906 | 0.009994 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.010767 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.004107 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.006290 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | -0.004107 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | 0.004358 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004295 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.006653 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.004186 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.003353 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | -0.003420 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003536 | | 5 1 2 3 | 4 3 1 1 | 28 27 | (-) 3894 | 0.006141 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | -0.005206 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.005900 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.003376 | | 6 7 1 5 | 1 1 1 1 | 1 38 | (+) 4472 | -0.004340 | | 6 7 1 5 | 1 1 1 1 | 1 38 | (-) 4472 | 0.006141 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003536 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | -0.003939 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.005720 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | 0.003776 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | 0.005720 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | -0.003776 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.016351 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | -0.006246 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.006150 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.010767 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.006290 | | 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.004358 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | -0.004295 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.003420 | | 7 1 1 2 | 3 9 3 1 | 19 30 | (+) 6965 | 0.004340 | | 7 1 1 2 | 3 9 3 1 | 19 30 | (-) 6965 | -0.006141 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | 0.003536 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.003536 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.003376 | | 3 1 5 2 | 1 3 1 1 | 42 24 | (-) 6658 | -0.006141 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.006653 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.004185 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003353 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005206 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.005900 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003939 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004275 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.004277 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.004857 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.010800 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | -0.004973 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | -0.004397 | | 8 1 1 1 | 2 5 3 3 | 8 31 | (-) 9204 | -0.003390 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.005055 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.005064 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.006611 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.008984 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.003840 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.003707 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.005173 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | 0.003939 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | -0.004384 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.003527 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005248 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | -0.003474 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.013484 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.007683 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.005057 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.004244 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.006400 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004254 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | -0.004869 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | -0.003757 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004275 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005964 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.005055 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | 0.005065 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.006610 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.008984 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003840 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.003707 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.005173 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.003939 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.004384 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.009604 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.010800 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003628 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004973 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.005898 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.004397 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.004254 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004275 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004277 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004857 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.013484 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004869 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.003757 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005248 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003474 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (+) 9764 | -0.003713 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.006400 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004840 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.003526 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.007684 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005057 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.004244 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004275 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.005963 | | 4 3 5 3 | 1 5 2 1 | 29 51 | (-) 9845 | 0.003389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.003351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9009 % Double Excitation Contribution (+/-): 0.2825 % / 0.8166 % ||T1||/||T2|| : 9.4858 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 | 18 | | 0.199023 | | 6 3 | 2 1 | 19 | | 0.664199 | | 7 2 | 1 1 | 10 | | 0.199027 | | 7 2 | 2 1 | 11 | | 0.664218 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.008350 | | 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1225 | -0.004297 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.008511 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.011098 | | 1 3 5 2 | 4 6 2 1 | 75 15 | (+) 1251 | -0.004237 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.007258 | | 5 2 1 3 | 1 2 3 1 | 29 18 | (-) 1457 | -0.004297 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006070 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.011099 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.008511 | | 7 2 3 3 | 5 2 1 1 | 55 18 | (+) 1483 | -0.004237 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (+) 1489 | 0.016130 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.008351 | | 1 2 5 3 | 5 2 1 1 | 63 18 | (+) 1491 | 0.005856 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.007258 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.007028 | | 6 3 1 1 | 5 3 1 2 | 5 10 | (-) 2936 | 0.004222 | | 6 3 1 1 | 1 3 2 2 | 9 10 | (-) 2940 | -0.006224 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.008924 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.010531 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.005813 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.004633 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.005812 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.008769 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.006553 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.007119 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.007088 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.009196 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.005102 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.007320 | | 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.005363 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | -0.004514 | | 2 1 5 3 | 4 4 1 1 | 45 28 | (+) 3966 | 0.004850 | | 8 7 3 5 | 1 2 1 2 | 39 47 | (+) 5005 | -0.004948 | | 7 2 1 1 | 6 3 1 2 | 6 10 | (-) 5852 | 0.006224 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.007028 | | 7 2 1 1 | 2 3 3 2 | 18 10 | (-) 5864 | 0.004222 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.008924 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.010532 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.004632 | | 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.008769 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.006553 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (+) 6859 | 0.006302 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (+) 6806 | 0.005103 | | 5 1 3 2 | 12 10 1 1 | 39 31 | (+) 7040 | 0.004850 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.007121 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.007087 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.009194 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.005102 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.007319 | | 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.005362 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | -0.004514 | | 5 6 3 5 | 9 2 1 2 | 36 47 | (+) 7917 | -0.004948 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.018078 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.005458 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.007574 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.009160 | | 8 1 1 1 | 3 2 1 3 | 3 28 | (-) 9106 | 0.004669 | | 8 1 1 1 | 1 2 2 3 | 4 28 | (+) 9107 | -0.004437 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.009331 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | 0.016142 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.009452 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.013834 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.005552 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.006731 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.013916 | | 7 1 2 1 | 5 2 1 3 | 14 28 | (-) 9117 | 0.004646 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.008920 | | 7 1 2 1 | 3 3 1 3 | 12 29 | (-) 9146 | 0.004785 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.016715 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.016792 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.008508 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004546 | | 6 1 3 1 | 4 1 1 3 | 21 27 | (+) 9093 | 0.004595 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.011000 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.004194 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.004974 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.005611 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.007770 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.006467 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.009333 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | 0.016144 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.009453 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.013836 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.005553 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.006732 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006071 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.018078 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.005458 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.004194 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.016716 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.004974 | | 8 3 1 3 | 1 3 1 1 | 1 49 | (+) 9755 | -0.004438 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.008917 | | 8 3 1 3 | 3 4 3 1 | 9 50 | (-) 9794 | 0.004785 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (+) 9764 | -0.016127 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.010998 | | 7 3 2 3 | 3 3 1 1 | 12 49 | (+) 9766 | -0.005856 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.013914 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.016795 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.008507 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004547 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.005611 | | 6 3 3 3 | 1 2 1 1 | 18 48 | (+) 9741 | 0.004594 | | 6 3 3 3 | 1 3 1 1 | 18 49 | (-) 9772 | 0.004646 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.007768 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.006466 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.007573 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.009158 | | 4 3 5 3 | 3 2 2 1 | 31 48 | (-) 9754 | 0.004670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.004194 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster RSTAR energy : -108.8256309725337587 Iter. 1: Coupled cluster CCSD energy : -108.8307328793910642 Iter. 2: Coupled cluster CCSD energy : -108.8355756287175780 Iter. 3: Coupled cluster CCSD energy : -108.8355283443724630 Iter. 4: Coupled cluster CCSD energy : -108.8355771842382751 Iter. 5: Coupled cluster CCSD energy : -108.8355841520776863 Iter. 6: Coupled cluster CCSD energy : -108.8355855493812925 Iter. 7: Coupled cluster CCSD energy : -108.8355857761666954 Iter. 8: Coupled cluster CCSD energy : -108.8355857710301109 CCSD energy converged to within 0.10D-07 is -108.835585771030 Final 2-norm of the CC vector function: 1.55708725D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.4699746203 Total RSTAR energy: -108.8256309725 Total CCSD energy: -108.8355857710 +--------------------------------------------+ ! 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: 13845 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 0.7279203708 19.8077208844 2 0.7654291758 20.8283873878 3 0.8215350828 22.3551067797 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.107665400220384 @@ 1 2 -108.070156595243475 @@ 1 3 -108.014050688242378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0286 % Double Excitation Contribution : 4.9714 % ||T1||/||T2|| : 4.3721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.929347 | | 1 1 | 2 3 | 28 | | -0.201490 | | 5 5 | 1 2 | 68 | | -0.203878 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.052984 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.069602 | | 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.052671 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.069602 | | 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.052671 | | 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | -0.046306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.194965 Printed all double excitations greater than 0.044593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6601 % Double Excitation Contribution : 4.3399 % ||T1||/||T2|| : 4.6949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.266268 | | 1 1 | 2 3 | 28 | | 0.398532 | | 2 2 | 1 1 | 40 | | -0.206980 | | 3 3 | 1 1 | 47 | | -0.206980 | | 5 5 | 1 2 | 68 | | 0.798722 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | -0.065053 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.057606 | | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | -0.048620 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.043456 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.043456 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | -0.047530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195612 Printed all double excitations greater than 0.041665 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4268 % Double Excitation Contribution : 5.5732 % ||T1||/||T2|| : 4.1162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.832537 | | 5 5 | 1 2 | 68 | | -0.473837 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | -0.058179 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.055595 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.055595 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.070755 | | 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.050030 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.070755 | | 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.050030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194347 Printed all double excitations greater than 0.047215 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 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 0.6552667722 17.8307158973 2 0.7207993683 19.6139485490 3 0.8161720825 22.2091721176 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.180318998867293 @@ 1 2 -108.114786402733017 @@ 1 3 -108.019413688556810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0718 % Double Excitation Contribution (+/-): 0.2578 % / 0.6704 % ||T1||/||T2|| : 10.3312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.850426 | | 5 5 | 1 2 | 68 | | 0.443531 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.024715 | | 1 6 5 2 | 1 2 2 1 | 72 44 | (-) 9218 | 0.019510 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.024715 | | 1 7 5 3 | 1 2 2 1 | 72 52 | (-) 9226 | 0.019510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6911 % Double Excitation Contribution (+/-): 0.2570 % / 1.0519 % ||T1||/||T2|| : 8.6834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.457940 | | 1 1 | 2 3 | 28 | | 0.569875 | | 5 5 | 1 2 | 68 | | 0.665468 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.022967 | | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.027901 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | 0.023423 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | 0.023423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.022881 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0949 % Double Excitation Contribution (+/-): 0.4267 % / 1.4783 % ||T1||/||T2|| : 7.1758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.789916 | | 5 5 | 1 2 | 68 | | -0.566648 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | -0.036891 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.032480 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.032480 | | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.033910 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.033910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198086 Printed all double excitations greater than 0.027605 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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 0.6072770132 16.5248481276 2 0.7384672107 20.0947149972 3 0.8633539872 23.4930570543 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.228308757845369 @@ 2 2 -108.097118560317810 @@ 2 3 -107.972231783852664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4067 % Double Excitation Contribution : 5.5933 % ||T1||/||T2|| : 4.1084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.953231 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.115048 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.061445 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.074668 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.051961 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | -0.051324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.194326 Printed all double excitations greater than 0.047300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1956 % Double Excitation Contribution : 4.8044 % ||T1||/||T2|| : 4.4513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.970004 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.079831 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.065008 | | 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.049944 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.066826 | | 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.050062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195136 Printed all double excitations greater than 0.043838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0513 % Double Excitation Contribution : 3.9487 % ||T1||/||T2|| : 4.9320 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 | 22 | | 0.974905 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | -0.042318 | | 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | -0.040857 | | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.069147 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.049917 | | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.046021 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.043603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196012 Printed all double excitations greater than 0.039742 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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 0.5131260426 13.9628698941 2 0.7200777984 19.5943136330 3 0.8488003022 23.0970311418 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.322459728402933 @@ 2 2 -108.115507972641083 @@ 2 3 -107.986785468791140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9189 % Double Excitation Contribution (+/-): 0.1852 % / 0.8959 % ||T1||/||T2|| : 9.5655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.958020 | | 6 5 | 2 2 | 47 | | -0.253027 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.022166 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.036660 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.025902 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.027321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6703 % Double Excitation Contribution (+/-): 0.2725 % / 1.0573 % ||T1||/||T2|| : 8.6141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.975001 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | 0.023612 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.033620 | | 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.024393 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.033038 | | 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.024656 | | 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | 0.024080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7713 % Double Excitation Contribution (+/-): 0.2775 % / 0.9512 % ||T1||/||T2|| : 8.9660 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 | 22 | | 0.972836 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.024833 | | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.025322 | | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.026494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022169 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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 0.6072770132 16.5248481276 2 0.7384672107 20.0947149972 3 0.8633539872 23.4930570543 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.228308757845369 @@ 3 2 -108.097118560317782 @@ 3 3 -107.972231783852649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4067 % Double Excitation Contribution : 5.5933 % ||T1||/||T2|| : 4.1084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.953231 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.074668 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.051961 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.115048 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.061445 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | -0.051324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.194326 Printed all double excitations greater than 0.047300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1956 % Double Excitation Contribution : 4.8044 % ||T1||/||T2|| : 4.4513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.970004 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.079831 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.066826 | | 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.050062 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.065008 | | 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.049944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195136 Printed all double excitations greater than 0.043838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0513 % Double Excitation Contribution : 3.9487 % ||T1||/||T2|| : 4.9320 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 | 25 | | 0.974905 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | -0.040857 | | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.049917 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.069147 | | 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | -0.042318 | | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.046021 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.043603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196012 Printed all double excitations greater than 0.039742 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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 0.5131260426 13.9628698941 2 0.7200777984 19.5943136330 3 0.8488003022 23.0970311418 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.322459728402933 @@ 3 2 -108.115507972641069 @@ 3 3 -107.986785468791140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9189 % Double Excitation Contribution (+/-): 0.1852 % / 0.8959 % ||T1||/||T2|| : 9.5655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.958020 | | 7 5 | 2 2 | 47 | | -0.253027 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.036660 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.025902 | | 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.022166 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.027321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6703 % Double Excitation Contribution (+/-): 0.2725 % / 1.0573 % ||T1||/||T2|| : 8.6141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.975001 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | 0.023612 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.033038 | | 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.024656 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.033620 | | 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.024393 | | 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | 0.024080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7713 % Double Excitation Contribution (+/-): 0.2775 % / 0.9512 % ||T1||/||T2|| : 8.9660 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 | 25 | | 0.972836 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.025322 | | 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.024833 | | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.026494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022169 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 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 0.8930494580 24.3011119199 2 0.8962200496 24.3873881065 3 1.1223998017 30.5420522419 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.942536313039952 @@ 4 2 -107.939365721423798 @@ 4 3 -107.713185969305457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2365 % Double Excitation Contribution : 3.7635 % ||T1||/||T2|| : 5.0568 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 | 17 | | 0.692527 | | 3 2 | 1 1 | 10 | | 0.692527 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.044353 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.041675 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.041675 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.044353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196200 Printed all double excitations greater than 0.038800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2432 % Double Excitation Contribution : 3.7568 % ||T1||/||T2|| : 5.0614 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 | 17 | | 0.692566 | | 3 2 | 1 1 | 10 | | -0.692566 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | -0.011252 | | 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | 0.011252 | | 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.016820 | | 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | 0.014519 | | 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.012387 | | 1 2 3 1 | 4 1 1 2 | 28 8 | 399 | -0.010587 | | 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | -0.016820 | | 1 2 3 1 | 12 1 1 2 | 36 8 | 407 | 0.010587 | | 1 2 3 1 | 11 1 1 3 | 35 15 | 777 | -0.012387 | | 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | -0.020759 | | 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | 0.016228 | | 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | -0.032526 | | 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | 0.019031 | | 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | 0.016820 | | 3 1 1 2 | 1 1 3 1 | 15 22 | 1128 | 0.012387 | | 3 1 1 2 | 1 2 2 1 | 8 23 | 1174 | -0.010587 | | 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | -0.014519 | | 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | 0.016820 | | 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | 0.012387 | | 3 1 1 2 | 1 10 2 1 | 8 31 | 1598 | -0.010587 | | 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | 0.014697 | | 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | 0.014697 | | 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | 0.014697 | | 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | -0.014697 | | 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | -0.028758 | | 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | 0.010535 | | 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | 0.020759 | | 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | 0.032526 | | 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | -0.016228 | | 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | -0.019031 | | 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | 0.028758 | | 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | -0.010535 | | 4 1 1 1 | 1 6 2 2 | 4 19 | 3335 | 0.010586 | | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.031946 | | 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | 0.024744 | | 4 1 1 1 | 1 1 2 3 | 4 27 | 3567 | 0.010586 | | 4 1 1 1 | 2 1 2 3 | 5 27 | 3568 | 0.008311 | | 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.014650 | | 3 1 2 1 | 2 6 1 2 | 11 19 | 3342 | -0.010586 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.038185 | | 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | 0.010311 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.032452 | | 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | 0.016398 | | 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | 0.013133 | | 2 1 3 1 | 6 10 1 1 | 22 10 | 3092 | 0.010380 | | 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | 0.008948 | | 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.010380 | | 2 1 3 1 | 1 1 1 3 | 17 27 | 3580 | 0.009459 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.038185 | | 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | -0.009909 | | 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | 0.011149 | | 8 1 5 1 | 3 10 2 1 | 29 10 | 3099 | -0.010380 | | 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | 0.012313 | | 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | -0.008948 | | 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | 0.010380 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.031946 | | 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | -0.024744 | | 2 2 3 2 | 4 7 1 1 | 20 46 | 4134 | 0.010586 | | 2 2 3 2 | 5 7 1 1 | 21 46 | 4135 | -0.008311 | | 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | -0.014650 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.038185 | | 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | -0.012313 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.038185 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.032452 | | 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | -0.016398 | | 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | -0.013133 | | 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | -0.009909 | | 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | -0.011149 | | 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | -0.010311 | | 3 3 2 3 | 2 1 1 1 | 11 47 | 4154 | -0.009459 | | 4 5 1 5 | 1 8 3 2 | 7 75 | 4962 | -0.009909 | | 8 5 5 5 | 3 7 2 2 | 29 74 | 4955 | 0.009909 | | 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | 0.009442 | | 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | 0.010376 | | 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | 0.009920 | | 3 6 5 1 | 1 2 2 2 | 49 10 | 5702 | -0.009058 | | 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | 0.031428 | | 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | -0.019720 | | 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | -0.009442 | | 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | -0.010376 | | 3 5 5 2 | 1 1 2 1 | 49 25 | 6527 | 0.008344 | | 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | -0.010441 | | 3 5 5 2 | 1 6 2 1 | 49 30 | 6802 | -0.007901 | | 3 5 5 2 | 1 7 2 1 | 49 31 | 6857 | -0.008344 | | 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | -0.009920 | | 7 2 1 5 | 2 1 2 2 | 10 49 | 7808 | 0.009058 | | 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | -0.031428 | | 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | 0.019720 | | 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | 0.010441 | | 8 2 2 5 | 3 1 1 2 | 27 49 | 7825 | 0.007901 | | 5 2 3 5 | 1 1 1 2 | 28 49 | 7826 | -0.008344 | | 5 2 3 5 | 12 1 1 2 | 39 49 | 7837 | -0.008344 | | 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | -0.013901 | | 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | 0.013901 | | 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | 0.009634 | | 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | 0.015266 | | 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | -0.013708 | | 6 5 3 1 | 5 13 1 2 | 22 27 | 9011 | 0.008371 | | 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | 0.008317 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.017664 | | 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | -0.013708 | | 7 6 2 2 | 3 7 1 1 | 12 49 | 9683 | -0.008371 | | 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | -0.008317 | | 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | -0.009634 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.017664 | | 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | 0.013708 | | 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.015266 | | 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | 0.013708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.196207 Printed all double excitations greater than 0.007753 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.9823 % Double Excitation Contribution : 91.0177 % ||T1||/||T2|| : 0.3141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | -0.293256 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.569009 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.668189 | | 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | -0.195878 | | 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | -0.195878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.059941 Printed all double excitations greater than 0.190806 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 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 0.8790167704 23.9192630670 2 0.8976152866 24.4253544366 3 1.1068417141 30.1186951413 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.956569000607857 @@ 4 2 -107.937970484422877 @@ 4 3 -107.728744056955449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9498 % Double Excitation Contribution (+/-): 0.2033 % / 0.8469 % ||T1||/||T2|| : 9.7068 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 | 17 | | 0.701570 | | 3 2 | 1 1 | 10 | | 0.701570 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005350 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005350 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.006895 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.005467 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.004355 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.004863 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.008545 | | 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.005309 | | 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006232 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005143 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.009740 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.007885 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.014804 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.008945 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.004863 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.008545 | | 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006232 | | 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005309 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.005467 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.004355 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.006895 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.007448 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.008354 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.007448 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.010331 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.014575 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.004921 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.004697 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005143 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.009740 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.014804 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007885 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.008945 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.010331 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.014575 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.004697 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.004921 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.008920 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.016798 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.010506 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.012573 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005366 | | 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.004156 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.005911 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.007530 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.017474 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005679 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.011309 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.016658 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.005927 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.008597 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006566 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.004827 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004381 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005336 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006043 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.005172 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.016143 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.004965 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004905 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005779 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007367 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.006075 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.004827 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004381 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005336 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006043 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.008920 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.016798 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.010506 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.012573 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005366 | | 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.004156 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.005911 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.007530 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.016143 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.006075 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.017474 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.011309 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.016658 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.005927 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.008597 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006566 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.004965 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004905 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005779 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005679 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.005172 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007367 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.005295 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.005296 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.004930 | | 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004420 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.015252 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.009549 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.005295 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.005296 | | 3 5 5 2 | 1 1 2 1 | 49 25 | (-) 6527 | 0.004225 | | 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.004548 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.004930 | | 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004420 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.015252 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.009549 | | 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.004548 | | 5 2 3 5 | 12 1 1 2 | 39 49 | (-) 7837 | -0.004225 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006714 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006714 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.006081 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.005401 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.006381 | | 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.004595 | | 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | 0.004102 | | 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.004987 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.004501 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.009521 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.006995 | | 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.004987 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.004501 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.005401 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006081 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.009521 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.006995 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.006381 | | 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.004595 | | 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | 0.004102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.198947 Printed all double excitations greater than 0.004099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8449 % Double Excitation Contribution (+/-): 0.2117 % / 0.9433 % ||T1||/||T2|| : 9.2506 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 | 17 | | 0.701887 | | 3 2 | 1 1 | 10 | | -0.701887 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008077 | | 3 2 1 1 | 1 1 2 3 | 8 15 | (+) 750 | 0.004511 | | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005649 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005649 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007157 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.005712 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.004579 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007157 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.005842 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.010657 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.008212 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.015926 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.009549 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007157 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.005712 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.004579 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007157 | | 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | 0.004524 | | 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.007581 | | 4 1 2 2 | 2 4 1 1 | 23 25 | (-) 1295 | -0.004394 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.004524 | | 4 1 2 2 | 1 5 1 1 | 22 26 | (-) 1347 | -0.004394 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.004524 | | 4 1 2 2 | 3 6 1 1 | 24 27 | (-) 1402 | 0.004299 | | 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | -0.005504 | | 1 1 3 2 | 11 1 1 1 | 35 22 | (-) 1148 | -0.004299 | | 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.004524 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.011442 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.015274 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005214 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.004679 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005842 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010657 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.015926 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.008212 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.009549 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.011442 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.015274 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.004679 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.005214 | | 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.005393 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.008640 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.016957 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.010182 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.012436 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.005393 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005822 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.007454 | | 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.005393 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.020451 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.005766 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.011043 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.016650 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.005800 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.008572 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.006660 | | 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005280 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.005237 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.004481 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005280 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006151 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | -0.005285 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.017717 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005040 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.004834 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.005708 | | 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005280 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.008450 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.005855 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005237 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004481 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005280 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006151 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.008640 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.016957 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.010182 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.012436 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005393 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.005822 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.007454 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.017717 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005855 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020451 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.011043 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.016650 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.005800 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.008572 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006660 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005040 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004834 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005708 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005766 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.005285 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008450 | | 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.005040 | | 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.005040 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | 0.005303 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.005436 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.004706 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.015201 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.009775 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.005303 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.005436 | | 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.004650 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | 0.004706 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.015201 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.009775 | | 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | -0.004650 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.006917 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006917 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.007092 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | -0.004478 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | -0.004999 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | -0.006024 | | 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | 0.004843 | | 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.004732 | | 7 5 2 1 | 6 4 1 3 | 15 32 | (-) 9159 | 0.004354 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.004657 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.010668 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.009052 | | 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.004478 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.004657 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.004999 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.007092 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.010668 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.009052 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.006024 | | 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.004843 | | 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | 0.004732 | | 4 7 5 3 | 3 3 1 1 | 28 53 | (-) 9823 | -0.004354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.198842 Printed all double excitations greater than 0.004299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0051 % Double Excitation Contribution (+/-): 0.9035 % / 99.0914 % ||T1||/||T2|| : 0.0071 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 | 17 | | 0.004745 | | 2 3 | 2 1 | 18 | | 0.001677 | | 3 2 | 1 1 | 10 | | -0.004745 | | 3 2 | 2 1 | 11 | | -0.001677 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.597624 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.692971 | | 7 6 1 1 | 2 1 3 3 | 18 17 | (-) 6056 | 0.206778 | | 7 6 1 1 | 1 2 3 3 | 17 18 | (-) 6110 | 0.206778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.001424 Printed all double excitations greater than 0.199995 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 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 0.6889924670 18.7484387366 2 0.7085141932 19.2796519299 3 0.7381768743 20.0868145422 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.146593304056637 @@ 5 2 -108.127071577809303 @@ 5 3 -108.097408896703527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5732 % Double Excitation Contribution : 3.4268 % ||T1||/||T2|| : 5.3087 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 | 43 | | -0.674855 | | 7 3 | 1 1 | 51 | | 0.674855 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.059180 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.059180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.196543 Printed all double excitations greater than 0.037023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3853 % Double Excitation Contribution : 4.6147 % ||T1||/||T2|| : 4.5464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.739982 | | 5 1 | 1 3 | 29 | | 0.466038 | | 6 2 | 1 1 | 43 | | 0.289764 | | 7 3 | 1 1 | 51 | | 0.289764 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.046943 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | -0.047558 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.077532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.195331 Printed all double excitations greater than 0.042964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5191 % Double Excitation Contribution : 5.4809 % ||T1||/||T2|| : 4.1527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.478983 | | 1 5 | 2 2 | 73 | | 0.327881 | | 5 1 | 1 3 | 29 | | 0.772747 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.058360 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.066976 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.054783 | | 1 2 5 2 | 11 2 1 1 | 69 41 | 3429 | -0.047619 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.054783 | | 6 3 2 3 | 3 3 1 1 | 45 49 | 4077 | -0.047619 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.053550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194442 Printed all double excitations greater than 0.046822 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 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 0.6056509524 16.4806007638 2 0.6474378067 17.6176789098 3 0.6688816869 18.2011965730 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.229934818595424 @@ 5 2 -108.188147964344452 @@ 5 3 -108.166704084139923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3956 % Double Excitation Contribution (+/-): 0.1504 % / 0.4540 % ||T1||/||T2|| : 12.8240 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 | 43 | | 0.638797 | | 6 2 | 2 1 | 44 | | -0.231561 | | 7 3 | 1 1 | 51 | | 0.638797 | | 7 3 | 2 1 | 52 | | -0.231561 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.005688 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.005688 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009196 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004040 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003664 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.005002 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.007350 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003903 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003919 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.005960 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.004728 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.007539 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003393 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.005174 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | 0.003906 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012109 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004355 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.009875 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003362 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003903 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003919 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003664 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005002 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.009875 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.005960 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.004728 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.007539 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003393 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.005174 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | 0.003906 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.007011 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009196 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.003902 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004387 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003283 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.007939 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004040 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003415 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012109 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004355 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003362 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.007350 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.005701 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004864 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.005701 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004864 | | 1 5 5 5 | 5 3 2 2 | 76 70 | (-) 5872 | -0.003392 | | 1 5 5 5 | 12 3 2 2 | 83 70 | (-) 5879 | -0.003392 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003216 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009012 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.004318 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.009012 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.004318 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.004104 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.004104 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008343 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004749 | | 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.004034 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005072 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.006020 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003791 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003802 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003384 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008343 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003458 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003379 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.005580 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.003751 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003146 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003714 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.005051 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.006709 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003364 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.009061 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.004050 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.006654 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003379 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003936 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005478 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.009061 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.004050 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | -0.003115 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003216 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.009012 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.004318 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009012 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.004318 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.004104 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.004104 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004749 | | 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.004034 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005072 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.006020 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003791 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003802 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003384 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008343 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008343 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.009061 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.004050 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003458 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.006654 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009061 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003379 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003379 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.005580 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.003751 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003146 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003714 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005051 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.006709 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003364 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.004050 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003936 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005478 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003115 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003903 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003903 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.007011 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.007939 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.003902 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004387 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003283 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.003110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3532 % Double Excitation Contribution (+/-): 0.1264 % / 0.5204 % ||T1||/||T2|| : 12.3940 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 | 43 | | -0.671592 | | 6 2 | 2 1 | 44 | | 0.206263 | | 7 3 | 1 1 | 51 | | 0.671592 | | 7 3 | 2 1 | 52 | | -0.206263 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.008898 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.010470 | | 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | -0.004281 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.007758 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.006064 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.005902 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.005477 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.003951 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005119 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003937 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | -0.003459 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003993 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.004219 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.004248 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004199 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.005733 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.009223 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.003526 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.005687 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.003492 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.004194 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.012992 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.004594 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.004181 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006699 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003524 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.004010 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003459 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003993 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.004219 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.007758 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.006064 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.004181 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.006699 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.004248 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.004199 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.005733 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.009223 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003526 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.005687 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | -0.003492 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | 0.004194 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.007500 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008898 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.005902 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003781 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.005477 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.003951 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.004010 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.010470 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.004456 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | 0.004281 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012992 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004594 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003524 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005119 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003937 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003858 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003858 | | 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003338 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.009472 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004681 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005597 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.004259 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.004078 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.004640 | | 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | 0.003911 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005294 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.006217 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004097 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004116 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003622 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003636 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008530 | | 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | 0.003606 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.003503 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.005173 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003519 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.005692 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.006818 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.005159 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | -0.003352 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.005198 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.007226 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003747 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.009022 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004254 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.003497 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005186 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003338 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005597 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.004259 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009472 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.004681 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.004078 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004640 | | 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.003911 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005294 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.006217 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004097 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004116 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003622 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.003636 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008530 | | 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | 0.003606 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.003497 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003503 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.005173 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009022 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003519 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.005692 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.006818 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005159 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003352 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005198 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.007226 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003747 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.004254 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005186 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004042 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.005513 | | 6 4 3 1 | 1 3 1 3 | 18 9 | (-) 12900 | 0.003226 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.005984 | | 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004680 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.003283 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.006176 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004042 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.005513 | | 8 2 1 3 | 2 1 1 1 | 2 17 | (-) 13132 | -0.003226 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.005984 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.007500 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.004456 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003781 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004680 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.003283 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.006176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.003217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1559 % Double Excitation Contribution (+/-): 0.1608 % / 0.6833 % ||T1||/||T2|| : 10.8384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.655896 | | 1 5 | 2 2 | 73 | | 0.243425 | | 5 1 | 1 3 | 29 | | 0.644223 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | -0.003932 | | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.011963 | | 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | 0.006996 | | 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.009201 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.012404 | | 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004647 | | 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.004207 | | 5 1 1 1 | 7 4 2 3 | 21 30 | (-) 2457 | 0.004897 | | 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.005827 | | 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | -0.003764 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.012404 | | 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004647 | | 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | -0.005657 | | 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | 0.011149 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | 0.009428 | | 1 1 5 1 | 12 2 1 3 | 70 28 | (+) 2338 | -0.005633 | | 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | 0.009135 | | 1 1 5 1 | 7 3 1 3 | 65 29 | (-) 2417 | -0.005234 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.015270 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.009526 | | 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.006699 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.004914 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.006968 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.017818 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.005081 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.003806 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.007714 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.010833 | | 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.006699 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.015270 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.004914 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.007714 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.010833 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.006968 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.017818 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.005081 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.003806 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.009526 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.011140 | | 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.008915 | | 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.007625 | | 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | 0.004115 | | 5 5 1 5 | 14 6 1 2 | 14 73 | (-) 6062 | 0.004890 | | 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006242 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.006669 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.004776 | | 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004985 | | 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | 0.006142 | | 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.006595 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.011140 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | 0.005607 | | 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | 0.004568 | | 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.003834 | | 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | 0.003951 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.015021 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005811 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.009171 | | 2 2 5 1 | 3 3 1 3 | 44 17 | (-) 7728 | -0.004858 | | 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | -0.003951 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.013898 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (-) 8092 | -0.003860 | | 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004853 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015176 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.007263 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.010519 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.008366 | | 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | -0.004032 | | 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | 0.004800 | | 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.007422 | | 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | 0.006561 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | 0.004337 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | -0.005171 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.005027 | | 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | 0.005171 | | 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | 0.004568 | | 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.003834 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.015021 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005811 | | 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | 0.003951 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.009171 | | 3 3 5 1 | 6 3 1 3 | 47 17 | (-) 10646 | -0.004858 | | 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | 0.003951 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.013898 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (-) 11166 | -0.003860 | | 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004853 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015176 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.007263 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.010519 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.008366 | | 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | -0.004032 | | 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | 0.004800 | | 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | 0.005171 | | 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.007422 | | 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | 0.006561 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | -0.004337 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | 0.005171 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.005027 | | 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | 0.004337 | | 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | 0.004337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.003675 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 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 0.5487545071 14.9323697309 2 0.7567844702 20.5931529833 3 0.9169648231 24.9518821078 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.286831263883215 @@ 6 2 -108.078801300810554 @@ 6 3 -107.918620947952490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1542 % Double Excitation Contribution : 4.8458 % ||T1||/||T2|| : 4.4313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.950146 | | 6 1 | 2 3 | 18 | | -0.197901 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.102220 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.065892 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.056898 | | 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.047318 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.052997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.195094 Printed all double excitations greater than 0.044026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0792 % Double Excitation Contribution : 4.9208 % ||T1||/||T2|| : 4.3957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.968704 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.050520 | | 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.050934 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.067350 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.068908 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.048389 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.061283 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.059791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195017 Printed all double excitations greater than 0.044366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4692 % Double Excitation Contribution : 4.5308 % ||T1||/||T2|| : 4.5903 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 | 25 | | 0.968740 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.048781 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.057272 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.048581 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.074739 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.046631 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.059631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195417 Printed all double excitations greater than 0.042571 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 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 0.4944359737 13.4542872478 2 0.7477285870 20.3467298652 3 0.9075485038 24.6956510250 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.341149797323638 @@ 6 2 -108.087857184044680 @@ 6 3 -107.928037267268579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9507 % Double Excitation Contribution (+/-): 0.2070 % / 0.8423 % ||T1||/||T2|| : 9.7109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.958100 | | 6 1 | 2 3 | 18 | | -0.255037 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.035382 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.021129 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.025163 | | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.024021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6558 % Double Excitation Contribution (+/-): 0.1975 % / 1.1467 % ||T1||/||T2|| : 8.5670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.980919 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.025265 | | 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.025501 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.034864 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.034454 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | 0.035417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198651 Printed all double excitations greater than 0.023188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6420 % Double Excitation Contribution (+/-): 0.2815 % / 1.0765 % ||T1||/||T2|| : 8.5228 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 | 25 | | 0.974744 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.029577 | | 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.024581 | | 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.027373 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.028013 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.031108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198637 Printed all double excitations greater than 0.023307 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 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 0.5487545071 14.9323697309 2 0.7567844702 20.5931529833 3 0.9169648231 24.9518821078 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.286831263883215 @@ 7 2 -108.078801300810539 @@ 7 3 -107.918620947952490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1542 % Double Excitation Contribution : 4.8458 % ||T1||/||T2|| : 4.4313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.950146 | | 7 1 | 2 3 | 18 | | -0.197901 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.065892 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.102220 | | 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.047318 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.056898 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.052997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.195094 Printed all double excitations greater than 0.044026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0792 % Double Excitation Contribution : 4.9208 % ||T1||/||T2|| : 4.3957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.968704 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.050934 | | 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.050520 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.068908 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.067350 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.048389 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.061283 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.059791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195017 Printed all double excitations greater than 0.044366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4692 % Double Excitation Contribution : 4.5308 % ||T1||/||T2|| : 4.5903 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 | 28 | | 0.968740 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.048781 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.046631 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.059631 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.048581 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.057272 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.074739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195417 Printed all double excitations greater than 0.042571 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 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 0.4944359737 13.4542872478 2 0.7477285870 20.3467298652 3 0.9075485038 24.6956510250 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.341149797323638 @@ 7 2 -108.087857184044665 @@ 7 3 -107.928037267268593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9507 % Double Excitation Contribution (+/-): 0.2070 % / 0.8423 % ||T1||/||T2|| : 9.7109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.958100 | | 7 1 | 2 3 | 18 | | -0.255037 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.035382 | | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.025163 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.021129 | | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.024021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6558 % Double Excitation Contribution (+/-): 0.1975 % / 1.1467 % ||T1||/||T2|| : 8.5670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.980919 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.025501 | | 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.025265 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.034454 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.034864 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | 0.035417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198651 Printed all double excitations greater than 0.023188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6420 % Double Excitation Contribution (+/-): 0.2815 % / 1.0765 % ||T1||/||T2|| : 8.5228 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 | 28 | | 0.974744 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.028013 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.031108 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.024581 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.029577 | | 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.027373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198637 Printed all double excitations greater than 0.023307 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 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 0.6813257455 18.5398166317 2 0.6889924670 18.7484387369 3 1.1743318087 31.9551940362 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.154260025574729 @@ 8 2 -108.146593304043634 @@ 8 3 -107.661253962340211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5363 % Double Excitation Contribution : 2.4637 % ||T1||/||T2|| : 6.2920 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 | 18 | | -0.673904 | | 7 2 | 1 1 | 10 | | 0.673904 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.010712 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.010750 | | 6 3 2 2 | 5 6 1 1 | 47 15 | 1223 | 0.006526 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.012049 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.009357 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009191 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.015737 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009191 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.012327 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.007694 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008176 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.010750 | | 5 2 1 3 | 13 2 2 1 | 27 18 | 1455 | -0.006526 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.012049 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.015737 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009191 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.009357 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009191 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.012327 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.010712 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.007694 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008176 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007448 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007448 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006663 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.018749 | | 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.009320 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.018749 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.009320 | | 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007457 | | 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007457 | | 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.009481 | | 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.009693 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010200 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.012620 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008104 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008208 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006316 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007352 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.017361 | | 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | 0.006978 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.017361 | | 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.007074 | | 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | 0.007074 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.010154 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.010154 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | 0.007147 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.018795 | | 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | -0.008782 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007147 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011277 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.018795 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.008782 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006663 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.018749 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.009320 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.018749 | | 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.009320 | | 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007457 | | 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007457 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.017361 | | 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.009481 | | 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.007074 | | 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.009693 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010200 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.012620 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008104 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008208 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006316 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007352 | | 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | -0.006978 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.017361 | | 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | 0.007074 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.010154 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.010154 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.018795 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | 0.007147 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.018795 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.008782 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007147 | | 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | -0.008782 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011277 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.010750 | | 8 1 1 1 | 2 12 2 2 | 5 25 | 9015 | 0.006526 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.018075 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009284 | | 8 1 1 1 | 3 13 1 2 | 3 26 | 9044 | -0.006963 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009191 | | 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | -0.006330 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.009356 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.019400 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.012049 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.011671 | | 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | -0.008812 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.007115 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010470 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007660 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.026049 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.016566 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.012314 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.012327 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.011081 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.015664 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009191 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.006847 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.013372 | | 8 2 1 2 | 2 7 1 1 | 2 46 | 9663 | 0.006526 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.009356 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.019400 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.012049 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.011671 | | 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | 0.008812 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.018075 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009284 | | 6 2 3 2 | 7 7 1 1 | 24 46 | 9685 | 0.006963 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009191 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.010750 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.026049 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.015664 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009191 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.006847 | | 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | 0.006330 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010470 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007660 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.011081 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.007115 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.016566 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.012314 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.012327 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.013372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.197521 Printed all double excitations greater than 0.006278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5732 % Double Excitation Contribution : 3.4268 % ||T1||/||T2|| : 5.3087 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 | 18 | | 0.674855 | | 7 2 | 1 1 | 10 | | 0.674855 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.059180 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.059180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.196543 Printed all double excitations greater than 0.037023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2511 % Double Excitation Contribution : 5.7489 % ||T1||/||T2|| : 4.0490 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 | 19 | | 0.662410 | | 7 2 | 2 1 | 11 | | -0.662446 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.053133 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.050218 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.053130 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.050215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.194166 Printed all double excitations greater than 0.047954 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 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 0.6474378328 17.6176796192 2 0.6772738957 18.4295601921 3 1.1204576150 30.4892026539 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.188147938275407 @@ 8 2 -108.158311875301408 @@ 8 3 -107.715128155988211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3532 % Double Excitation Contribution (+/-): 0.1264 % / 0.5204 % ||T1||/||T2|| : 12.3941 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 | 18 | | 0.671590 | | 6 3 | 2 1 | 19 | | -0.206268 | | 7 2 | 1 1 | 10 | | 0.671590 | | 7 2 | 2 1 | 11 | | -0.206268 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.003502 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004932 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003993 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004519 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.005938 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004069 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003993 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007501 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.005938 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004456 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004519 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.003502 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003781 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004932 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004069 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003858 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003858 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | -0.003338 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009471 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.004681 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005597 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.004260 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004078 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.004642 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.003909 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005295 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.006217 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004096 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004116 | | 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003622 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008531 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.003634 | | 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.003607 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005695 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.006816 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005158 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.003503 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.003497 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005173 | | 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003351 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005198 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.007226 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003747 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.003283 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003519 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005186 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009022 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004254 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | -0.003338 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005597 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.004260 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009471 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.004681 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004078 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008531 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.004642 | | 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.003607 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.003909 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005295 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.006217 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004096 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004116 | | 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003622 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.003634 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.003503 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005173 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.003497 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.003283 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009022 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004254 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003519 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005695 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.006816 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005158 | | 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003351 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005198 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.007226 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003747 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005186 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004043 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005513 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004219 | | 8 1 1 1 | 2 12 2 2 | 5 25 | (-) 9015 | -0.003226 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.008773 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004501 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.003425 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004680 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.004250 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | 0.004197 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.005735 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.009223 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.005985 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.003525 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.005687 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.003492 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.004194 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005119 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003937 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.013116 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.007757 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.006064 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.006176 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.005308 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003459 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.005980 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004179 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.006700 | | 8 2 1 2 | 2 7 1 1 | 2 46 | (-) 9663 | 0.003226 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.004250 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | 0.004197 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.005735 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.009223 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.005985 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.003525 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.005687 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.003492 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.004194 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007501 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.008773 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004501 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004456 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.003425 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004680 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003459 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004043 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005513 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004219 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.013116 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.005980 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005119 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003937 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.005308 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003781 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.007757 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.006064 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.006176 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004179 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.006700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.003217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9739 % Double Excitation Contribution (+/-): 0.1554 % / 0.8706 % ||T1||/||T2|| : 9.8214 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 | 18 | | 0.678267 | | 7 2 | 1 1 | 10 | | -0.678268 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.030344 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.030344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.198971 Printed all double excitations greater than 0.020259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.4047 % Double Excitation Contribution (+/-): 0.8114 % / 74.7839 % ||T1||/||T2|| : 0.5682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.459716 | | 8 1 | 1 3 | 7 | | -0.106941 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.564385 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.564390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9273 Printed all single excitations greater than 0.098802 Printed all double excitations greater than 0.173891 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster RSTAR energy : -108.8355857710301109 Iter. 1: Coupled cluster CC3 energy : -108.8463037696144085 Iter. 2: Coupled cluster CC3 energy : -108.8463213010395663 Iter. 3: Coupled cluster CC3 energy : -108.8465349177372588 Iter. 4: Coupled cluster CC3 energy : -108.8465358069328062 Iter. 5: Coupled cluster CC3 energy : -108.8465354186511149 Iter. 6: Coupled cluster CC3 energy : -108.8465356569234643 Iter. 7: Coupled cluster CC3 energy : -108.8465357270201395 Iter. 8: Coupled cluster CC3 energy : -108.8465357235557036 CC3 energy converged to within 0.10D-07 is -108.846535723556 Final 2-norm of the CC vector function: 5.53020701D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.4699746203 Total RSTAR energy: -108.8355857710 Total CC3 energy: -108.8465357236 +--------------------------------------------+ ! 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: 13845 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= 0.821535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7254993088 19.7418404370 2 0.7637103394 20.7816154692 3 0.8190888744 22.2885420648 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.121036414711199 @@ 1 2 -108.082825384205208 @@ 1 3 -108.027446849106198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6438 % Double Excitation Contribution : 6.3562 % ||T1||/||T2|| : 3.8383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.924846 | | 5 5 | 1 2 | 68 | | -0.197936 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.063654 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.082001 | | 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.058006 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.082001 | | 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.058006 | | 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | -0.052668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.193539 Printed all double excitations greater than 0.050423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8117 % Double Excitation Contribution : 5.1883 % ||T1||/||T2|| : 4.2748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.249161 | | 1 1 | 2 3 | 28 | | 0.402909 | | 2 2 | 1 1 | 40 | | -0.207103 | | 3 3 | 1 1 | 47 | | -0.207103 | | 5 5 | 1 2 | 68 | | 0.796681 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | -0.072343 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.063582 | | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | -0.053986 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.051281 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.051281 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | -0.051241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.194743 Printed all double excitations greater than 0.045555 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7032 % Double Excitation Contribution : 7.2968 % ||T1||/||T2|| : 3.5643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.825133 | | 5 5 | 1 2 | 68 | | -0.470032 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | -0.069120 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.068386 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.068386 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.083146 | | 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.055143 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.083146 | | 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.055143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.192565 Printed all double excitations greater than 0.054025 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= 0.819089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.725496 19.741756 2 0.763710 20.781594 3 0.819086 22.288473 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.027449373410505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6438 % Double Excitation Contribution : 6.3562 % ||T1||/||T2|| : 3.8383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.924845 | | 5 5 | 1 2 | 68 | | -0.197940 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.063654 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.082001 | | 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.058007 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.082001 | | 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.058007 | | 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | -0.052668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.193539 Printed all double excitations greater than 0.050423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8117 % Double Excitation Contribution : 5.1883 % ||T1||/||T2|| : 4.2748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.249177 | | 1 1 | 2 3 | 28 | | 0.402898 | | 2 2 | 1 1 | 40 | | -0.207103 | | 3 3 | 1 1 | 47 | | -0.207103 | | 5 5 | 1 2 | 68 | | 0.796682 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | -0.072344 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.063582 | | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | -0.053986 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.051281 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.051281 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | -0.051242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.194743 Printed all double excitations greater than 0.045555 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7032 % Double Excitation Contribution : 7.2968 % ||T1||/||T2|| : 3.5644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.825140 | | 5 5 | 1 2 | 68 | | -0.470020 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | -0.069120 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.068385 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.068385 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.083147 | | 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.055144 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.083147 | | 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.055144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.192565 Printed all double excitations greater than 0.054025 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= 0.763710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.725515 19.742264 2 0.763723 20.781954 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.082812948202090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6702 % Double Excitation Contribution : 6.3298 % ||T1||/||T2|| : 3.8469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.924988 | | 5 5 | 1 2 | 68 | | -0.197971 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.063408 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.081772 | | 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.057937 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.081772 | | 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.057937 | | 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | -0.052512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.193567 Printed all double excitations greater than 0.050318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8278 % Double Excitation Contribution : 5.1722 % ||T1||/||T2|| : 4.2818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.249436 | | 1 1 | 2 3 | 28 | | 0.402850 | | 2 2 | 1 1 | 40 | | -0.207062 | | 3 3 | 1 1 | 47 | | -0.207062 | | 5 5 | 1 2 | 68 | | 0.796747 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | -0.072180 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.063458 | | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | -0.053866 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.051135 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.051135 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | -0.051153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.194759 Printed all double excitations greater than 0.045485 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.725515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.725526 19.742558 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.121010028597041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6880 % Double Excitation Contribution : 6.3120 % ||T1||/||T2|| : 3.8526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.925080 | | 5 5 | 1 2 | 68 | | -0.197983 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.063248 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.081615 | | 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.057889 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.081615 | | 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.057889 | | 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | -0.052420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.193585 Printed all double excitations greater than 0.050247 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 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= 0.816172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6537804231 17.7902702813 2 0.7199637863 19.5912112055 3 0.8139293887 22.1481453149 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.192755300479718 @@ 1 2 -108.126571937285533 @@ 1 3 -108.032606334885116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8541 % Double Excitation Contribution (+/-): 0.3250 % / 0.8208 % ||T1||/||T2|| : 9.2881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.851187 | | 5 5 | 1 2 | 68 | | 0.440145 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.028482 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.028482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198851 Printed all double excitations greater than 0.021409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3576 % Double Excitation Contribution (+/-): 0.3251 % / 1.3173 % ||T1||/||T2|| : 7.7385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.445942 | | 1 1 | 2 3 | 28 | | 0.569954 | | 5 5 | 1 2 | 68 | | 0.671137 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.026055 | | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.032881 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | 0.027466 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | 0.027466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4572 % Double Excitation Contribution (+/-): 0.5681 % / 1.9747 % ||T1||/||T2|| : 6.1908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.788417 | | 5 5 | 1 2 | 68 | | -0.564657 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | -0.042837 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.039946 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.039946 | | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.040182 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.040182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.197441 Printed all double excitations greater than 0.031892 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= 0.813929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.653778 17.790206 2 0.719959 19.591084 3 0.813921 22.147921 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.032614564153235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8541 % Double Excitation Contribution (+/-): 0.3251 % / 0.8208 % ||T1||/||T2|| : 9.2881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.851199 | | 5 5 | 1 2 | 68 | | 0.440127 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.028483 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.028483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198851 Printed all double excitations greater than 0.021409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3576 % Double Excitation Contribution (+/-): 0.3251 % / 1.3173 % ||T1||/||T2|| : 7.7385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.445925 | | 1 1 | 2 3 | 28 | | 0.569945 | | 5 5 | 1 2 | 68 | | 0.671156 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.026054 | | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.032881 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | 0.027466 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | 0.027466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4572 % Double Excitation Contribution (+/-): 0.5681 % / 1.9747 % ||T1||/||T2|| : 6.1909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.788429 | | 5 5 | 1 2 | 68 | | -0.564644 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | -0.042837 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.039946 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.039946 | | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.040182 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.040182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.197441 Printed all double excitations greater than 0.031892 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= 0.719959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.653796 17.790708 2 0.719954 19.590948 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.126581598948746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8600 % Double Excitation Contribution (+/-): 0.3230 % / 0.8170 % ||T1||/||T2|| : 9.3124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.851270 | | 5 5 | 1 2 | 68 | | 0.440080 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.028384 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.028384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3680 % Double Excitation Contribution (+/-): 0.3229 % / 1.3091 % ||T1||/||T2|| : 7.7637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.446113 | | 1 1 | 2 3 | 28 | | 0.569882 | | 5 5 | 1 2 | 68 | | 0.671164 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.025947 | | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.032699 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | 0.027343 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | 0.027343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198361 Printed all double excitations greater than 0.025550 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.653796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.653812 17.791133 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.192723578514475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8641 % Double Excitation Contribution (+/-): 0.3216 % / 0.8143 % ||T1||/||T2|| : 9.3294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.851319 | | 5 5 | 1 2 | 68 | | 0.440043 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.028315 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.028315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.198861 Printed all double excitations greater than 0.021316 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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= 0.863354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6059519137 16.4887903372 2 0.7368889246 20.0517676460 3 0.8587439060 23.3676103629 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.240583809829147 @@ 2 2 -108.109646799004523 @@ 2 3 -107.987791817599970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9699 % Double Excitation Contribution : 7.0301 % ||T1||/||T2|| : 3.6366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.945658 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.135129 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.068255 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.088816 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.057923 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | -0.058708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.192842 Printed all double excitations greater than 0.053029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9569 % Double Excitation Contribution : 6.0431 % ||T1||/||T2|| : 3.9431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.963867 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.093427 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.075262 | | 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.054683 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.078056 | | 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.055184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.193863 Printed all double excitations greater than 0.049165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0706 % Double Excitation Contribution : 4.9294 % ||T1||/||T2|| : 4.3916 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 | 22 | | 0.970284 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | -0.049087 | | 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | -0.046576 | | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.078688 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.058257 | | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054283 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.052410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195008 Printed all double excitations greater than 0.044405 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= 0.858744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605953 16.488814 2 0.736890 20.051786 3 0.858747 23.367685 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.987789081448000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9699 % Double Excitation Contribution : 7.0301 % ||T1||/||T2|| : 3.6366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.945658 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.135129 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.068255 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.088816 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.057923 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | -0.058708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.192842 Printed all double excitations greater than 0.053029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9587 % Double Excitation Contribution : 6.0413 % ||T1||/||T2|| : 3.9437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.963877 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.093409 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.075253 | | 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.054678 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.078045 | | 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.055179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.193865 Printed all double excitations greater than 0.049158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0706 % Double Excitation Contribution : 4.9294 % ||T1||/||T2|| : 4.3916 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 | 22 | | 0.970284 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | -0.049087 | | 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | -0.046576 | | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.078688 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.058257 | | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054284 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.052411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195008 Printed all double excitations greater than 0.044405 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= 0.736890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606022 16.490690 2 0.736904 20.052189 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.109631308081489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0243 % Double Excitation Contribution : 6.9757 % ||T1||/||T2|| : 3.6518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.945963 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.134390 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.068087 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.088258 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.057760 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | -0.058357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.192898 Printed all double excitations greater than 0.052823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0087 % Double Excitation Contribution : 5.9913 % ||T1||/||T2|| : 3.9612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.964140 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.092796 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.074868 | | 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.054550 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.077614 | | 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.055039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.193916 Printed all double excitations greater than 0.048954 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.606022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606093 16.492627 Converged root to diff. -0.000071 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.240442814249974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0763 % Double Excitation Contribution : 6.9237 % ||T1||/||T2|| : 3.6665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.946256 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.133676 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.067914 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.087740 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.057601 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | -0.058038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.192952 Printed all double excitations greater than 0.052626 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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= 0.848800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5130944216 13.9620094425 2 0.7192160913 19.5708653917 3 0.8449719170 22.9928554810 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.333441301944134 @@ 2 2 -108.127319632205882 @@ 2 3 -108.001563806524231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6858 % Double Excitation Contribution (+/-): 0.2218 % / 1.0924 % ||T1||/||T2|| : 8.6655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.956612 | | 6 5 | 2 2 | 47 | | -0.254036 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.023580 | | 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.024020 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.023419 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.043184 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.028847 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.031452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198681 Printed all double excitations greater than 0.022928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3361 % Double Excitation Contribution (+/-): 0.3447 % / 1.3192 % ||T1||/||T2|| : 7.6876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.973036 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | 0.027601 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.038742 | | 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.026612 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.038310 | | 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027031 | | 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | 0.027011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198329 Printed all double excitations greater than 0.025799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4453 % Double Excitation Contribution (+/-): 0.3555 % / 1.1992 % ||T1||/||T2|| : 7.9575 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 | 22 | | 0.971947 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.028518 | | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.029571 | | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.031780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024937 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= 0.844972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513091 13.961918 2 0.719209 19.570666 3 0.844969 22.992774 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.001566795637487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6858 % Double Excitation Contribution (+/-): 0.2218 % / 1.0924 % ||T1||/||T2|| : 8.6655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.956612 | | 6 5 | 2 2 | 47 | | -0.254036 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.023580 | | 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.024020 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.023419 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.043184 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.028847 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.031452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198681 Printed all double excitations greater than 0.022928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3361 % Double Excitation Contribution (+/-): 0.3447 % / 1.3192 % ||T1||/||T2|| : 7.6876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.973037 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | 0.027601 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.038742 | | 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.026612 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.038310 | | 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027031 | | 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | 0.027011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198329 Printed all double excitations greater than 0.025799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4453 % Double Excitation Contribution (+/-): 0.3555 % / 1.1992 % ||T1||/||T2|| : 7.9575 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 | 22 | | 0.971948 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.028518 | | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.029571 | | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.031780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024937 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= 0.719209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513142 13.963291 2 0.719212 19.570748 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.127323945970090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6942 % Double Excitation Contribution (+/-): 0.2205 % / 1.0853 % ||T1||/||T2|| : 8.6936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.956682 | | 6 5 | 2 2 | 47 | | -0.253919 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.023461 | | 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.023965 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.023288 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.042959 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.028776 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.031268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198690 Printed all double excitations greater than 0.022855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3497 % Double Excitation Contribution (+/-): 0.3417 % / 1.3086 % ||T1||/||T2|| : 7.7198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.973122 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | 0.027407 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.038545 | | 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.026552 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.038105 | | 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.026966 | | 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | 0.026867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198343 Printed all double excitations greater than 0.025693 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.513142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513225 13.965555 Converged root to diff. -0.000083 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.333311004669923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7067 % Double Excitation Contribution (+/-): 0.2188 % / 1.0745 % ||T1||/||T2|| : 8.7363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.956784 | | 6 5 | 2 2 | 47 | | -0.253756 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.023292 | | 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.023891 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.023099 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.042603 | | 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.028655 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.031010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022745 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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= 0.863354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6059519137 16.4887903372 2 0.7368889246 20.0517676460 3 0.8587439060 23.3676103629 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.240583809829161 @@ 3 2 -108.109646799004508 @@ 3 3 -107.987791817599970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9699 % Double Excitation Contribution : 7.0301 % ||T1||/||T2|| : 3.6366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.945658 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.088816 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.057923 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.135129 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.068255 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | -0.058708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.192842 Printed all double excitations greater than 0.053029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9569 % Double Excitation Contribution : 6.0431 % ||T1||/||T2|| : 3.9431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.963867 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.093427 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.078056 | | 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.055184 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.075262 | | 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.054683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.193863 Printed all double excitations greater than 0.049165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0706 % Double Excitation Contribution : 4.9294 % ||T1||/||T2|| : 4.3916 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 | 25 | | 0.970284 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | -0.046576 | | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.058257 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.078688 | | 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | -0.049087 | | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054283 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.052410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195008 Printed all double excitations greater than 0.044405 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= 0.858744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605953 16.488814 2 0.736890 20.051786 3 0.858747 23.367685 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.987789081447985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9699 % Double Excitation Contribution : 7.0301 % ||T1||/||T2|| : 3.6366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.945658 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.088816 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.057923 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.135129 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.068255 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | -0.058708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.192842 Printed all double excitations greater than 0.053029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9587 % Double Excitation Contribution : 6.0413 % ||T1||/||T2|| : 3.9437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.963877 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.093409 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.078045 | | 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.055179 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.075253 | | 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.054678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.193865 Printed all double excitations greater than 0.049158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0706 % Double Excitation Contribution : 4.9294 % ||T1||/||T2|| : 4.3916 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 | 25 | | 0.970284 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | -0.046576 | | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.058257 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.078688 | | 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | -0.049087 | | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054284 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.052411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195008 Printed all double excitations greater than 0.044405 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= 0.736890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606022 16.490690 2 0.736904 20.052189 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.109631308081461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0243 % Double Excitation Contribution : 6.9757 % ||T1||/||T2|| : 3.6518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.945963 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.088258 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.057760 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.134390 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.068087 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | -0.058357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.192898 Printed all double excitations greater than 0.052823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0087 % Double Excitation Contribution : 5.9913 % ||T1||/||T2|| : 3.9612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.964140 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.092796 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.077614 | | 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.055039 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.074868 | | 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.054550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.193916 Printed all double excitations greater than 0.048954 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.606022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606093 16.492627 Converged root to diff. -0.000071 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.240442814249988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0763 % Double Excitation Contribution : 6.9237 % ||T1||/||T2|| : 3.6665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.946256 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.087740 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.057601 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.133676 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.067914 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | -0.058038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.192952 Printed all double excitations greater than 0.052626 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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= 0.848800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5130944216 13.9620094425 2 0.7192160913 19.5708653917 3 0.8449719170 22.9928554810 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.333441301944148 @@ 3 2 -108.127319632205868 @@ 3 3 -108.001563806524231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6858 % Double Excitation Contribution (+/-): 0.2218 % / 1.0924 % ||T1||/||T2|| : 8.6655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.956612 | | 7 5 | 2 2 | 47 | | -0.254036 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.043184 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.028847 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.023580 | | 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.024020 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.031452 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.023419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198681 Printed all double excitations greater than 0.022928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3361 % Double Excitation Contribution (+/-): 0.3447 % / 1.3192 % ||T1||/||T2|| : 7.6876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.973036 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | 0.027601 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.038310 | | 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027031 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.038742 | | 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.026612 | | 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | 0.027011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198329 Printed all double excitations greater than 0.025799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4453 % Double Excitation Contribution (+/-): 0.3555 % / 1.1992 % ||T1||/||T2|| : 7.9575 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 | 25 | | 0.971947 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.029571 | | 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.028518 | | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.031780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024937 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= 0.844972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513091 13.961918 2 0.719209 19.570666 3 0.844969 22.992774 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.001566795637473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6858 % Double Excitation Contribution (+/-): 0.2218 % / 1.0924 % ||T1||/||T2|| : 8.6655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.956612 | | 7 5 | 2 2 | 47 | | -0.254036 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.043184 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.028847 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.023580 | | 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.024020 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.031452 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.023419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198681 Printed all double excitations greater than 0.022928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3361 % Double Excitation Contribution (+/-): 0.3447 % / 1.3192 % ||T1||/||T2|| : 7.6876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.973037 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | 0.027601 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.038310 | | 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027031 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.038742 | | 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.026612 | | 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | 0.027011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198329 Printed all double excitations greater than 0.025799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4453 % Double Excitation Contribution (+/-): 0.3555 % / 1.1992 % ||T1||/||T2|| : 7.9575 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 | 25 | | 0.971948 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.029571 | | 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.028518 | | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.031780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.024937 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= 0.719209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513142 13.963291 2 0.719212 19.570748 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.127323945970076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6942 % Double Excitation Contribution (+/-): 0.2205 % / 1.0853 % ||T1||/||T2|| : 8.6936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.956682 | | 7 5 | 2 2 | 47 | | -0.253919 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.042959 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.028776 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.023461 | | 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.023965 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.031268 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.023288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198690 Printed all double excitations greater than 0.022855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3497 % Double Excitation Contribution (+/-): 0.3417 % / 1.3086 % ||T1||/||T2|| : 7.7198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.973122 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | 0.027407 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.038105 | | 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.026966 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.038545 | | 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.026552 | | 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | 0.026867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198343 Printed all double excitations greater than 0.025693 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.513142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513225 13.965555 Converged root to diff. -0.000083 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.333311004669937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7067 % Double Excitation Contribution (+/-): 0.2188 % / 1.0745 % ||T1||/||T2|| : 8.7363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.956784 | | 7 5 | 2 2 | 47 | | -0.253756 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.042603 | | 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.028655 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.023292 | | 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.023891 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.031010 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.023099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022745 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 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= 1.122400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8887174567 24.1832321675 2 0.8919129288 24.2701853879 3 1.0251808815 27.8965908503 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.957818266887173 @@ 4 2 -107.954622794738924 @@ 4 3 -107.821354842087899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3351 % Double Excitation Contribution : 4.6649 % ||T1||/||T2|| : 4.5207 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 | 17 | | 0.689298 | | 3 2 | 1 1 | 10 | | 0.689298 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.049641 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.047535 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.047535 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.049641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195279 Printed all double excitations greater than 0.043197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2746 % Double Excitation Contribution : 4.7254 % ||T1||/||T2|| : 4.4902 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 | 17 | | 0.689086 | | 3 2 | 1 1 | 10 | | -0.689086 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.043862 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.043862 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.043862 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.043862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195217 Printed all double excitations greater than 0.043476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4868 % Double Excitation Contribution : 97.5132 % ||T1||/||T2|| : 0.1597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | -0.148261 | | 8 5 | 1 2 | 27 | | 0.051213 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.566283 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.714674 | | 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | -0.203929 | | 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | -0.203929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.031539 Printed all double excitations greater than 0.197498 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= 1.025181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.888846 24.186731 2 0.892042 24.273691 3 1.027664 27.964155 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= 1.027664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.888844 24.186676 2 0.892040 24.273636 3 1.027602 27.962485 Converged root to diff. 0.000061 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.818933289340819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3661 % Double Excitation Contribution : 4.6339 % ||T1||/||T2|| : 4.5365 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 | 17 | | 0.689409 | | 3 2 | 1 1 | 10 | | 0.689409 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.049457 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.047353 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.047353 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.049457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195311 Printed all double excitations greater than 0.043053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3084 % Double Excitation Contribution : 4.6916 % ||T1||/||T2|| : 4.5072 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 | 17 | | 0.689208 | | 3 2 | 1 1 | 10 | | -0.689208 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.043684 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.043684 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.043684 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.043684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195252 Printed all double excitations greater than 0.043320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5496 % Double Excitation Contribution : 97.4504 % ||T1||/||T2|| : 0.1617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | -0.150253 | | 8 5 | 1 2 | 27 | | 0.051515 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.567155 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.713097 | | 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | -0.204196 | | 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | -0.204196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.031935 Printed all double excitations greater than 0.197434 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= 0.892040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.889016 24.191343 2 0.892211 24.278289 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= 0.892211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.889015 24.191339 2 0.892211 24.278285 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.954325140654305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4050 % Double Excitation Contribution : 4.5950 % ||T1||/||T2|| : 4.5566 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 | 17 | | 0.689549 | | 3 2 | 1 1 | 10 | | 0.689549 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.049227 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.047126 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.047126 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.049227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195351 Printed all double excitations greater than 0.042872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3509 % Double Excitation Contribution : 4.6491 % ||T1||/||T2|| : 4.5287 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 | 17 | | 0.689361 | | 3 2 | 1 1 | 10 | | -0.689361 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.043461 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.043461 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.043461 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.043461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195296 Printed all double excitations greater than 0.043124 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.889015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.889018 24.191407 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.957517838788704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4050 % Double Excitation Contribution : 4.5950 % ||T1||/||T2|| : 4.5566 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 | 17 | | 0.689549 | | 3 2 | 1 1 | 10 | | 0.689549 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.049227 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.047126 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.047126 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.049227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195351 Printed all double excitations greater than 0.042872 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 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= 1.106842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8752514681 23.8168039789 2 0.8934266512 24.3113758689 3 1.0043153766 27.3288115819 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.971284255452048 @@ 4 2 -107.953109072367951 @@ 4 3 -107.842220346909045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6699 % Double Excitation Contribution (+/-): 0.2584 % / 1.0718 % ||T1||/||T2|| : 8.6128 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 | 17 | | 0.700622 | | 3 2 | 1 1 | 10 | | 0.700622 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005444 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005444 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007381 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006754 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.005135 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005205 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009146 | | 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.005370 | | 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006581 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005695 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.010498 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.008326 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017848 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.010308 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005205 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009146 | | 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006581 | | 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005370 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006754 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.005135 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007381 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.008225 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.009278 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.008225 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.012866 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.017758 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005889 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.005764 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005695 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010498 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017848 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.008326 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.010308 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.012866 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.017758 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.005764 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005889 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.010248 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.019384 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012669 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014733 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005792 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.006176 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.007867 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.020305 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005812 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.013331 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.019028 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.006670 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.009344 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006993 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.004994 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004995 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005693 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006318 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.005500 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018653 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.005258 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005144 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005979 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007840 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.006454 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.004994 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004995 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005693 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006318 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.010248 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.019384 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012669 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014733 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005792 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006176 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.007867 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018653 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.006454 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020305 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.013331 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.019028 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.006670 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.009344 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006993 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005258 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005144 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005979 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005812 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.005500 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007840 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.006229 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.005786 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.005174 | | 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004647 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018681 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.011141 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.006229 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.005786 | | 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.004811 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.005174 | | 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004647 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.018681 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.011141 | | 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.004811 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006840 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006840 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.006877 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.006586 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.006912 | | 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.004840 | | 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.006192 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005175 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.010741 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.007521 | | 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.006192 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005175 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.006586 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006877 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.010741 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.007521 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.006912 | | 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.004840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.004613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5292 % Double Excitation Contribution (+/-): 0.2718 % / 1.1990 % ||T1||/||T2|| : 8.1848 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 | 17 | | 0.700777 | | 3 2 | 1 1 | 10 | | -0.700777 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008466 | | 3 2 1 1 | 1 1 2 3 | 8 15 | (+) 750 | 0.005161 | | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005755 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005755 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007615 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.007099 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.005375 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007615 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.006450 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.011465 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.008689 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.019402 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.011043 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007615 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.007099 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.005375 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007615 | | 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | 0.004887 | | 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.009013 | | 4 1 2 2 | 2 4 1 1 | 23 25 | (-) 1295 | -0.005163 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.004887 | | 4 1 2 2 | 1 5 1 1 | 22 26 | (-) 1347 | -0.005163 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.004887 | | 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | -0.005926 | | 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.004887 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.014241 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.018786 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.006250 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.005818 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.006450 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.011465 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.019402 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.008689 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.011043 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.014241 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.018786 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.005818 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.006250 | | 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.005867 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.010064 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.019588 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.012434 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.014698 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.005867 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.006104 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.007797 | | 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.005867 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.023196 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.005913 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.013157 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.019092 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.006570 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.009318 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.007100 | | 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005675 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.005353 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.005107 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005675 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006424 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | -0.005640 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.020425 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005345 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.005078 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.005902 | | 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005675 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.009010 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.006240 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005353 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.005107 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005675 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006424 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.010064 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.019588 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012434 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014698 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005867 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006104 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.007797 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.020425 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.006240 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.023196 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.013157 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.019092 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.006570 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.009318 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.007100 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005345 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005078 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005902 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005913 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.005640 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.009010 | | 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.005345 | | 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.005345 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | 0.006359 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.006067 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.004987 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.019065 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.011573 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.006359 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.006067 | | 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.004931 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | 0.004987 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.019065 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.011573 | | 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | -0.004931 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.007091 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.007091 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.008017 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | -0.005091 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | -0.006196 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | -0.006548 | | 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | 0.004944 | | 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.005027 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.005382 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.012006 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.009711 | | 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.005091 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005382 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.006196 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.008017 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.012006 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.009711 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.006548 | | 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.004944 | | 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | 0.005027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.198524 Printed all double excitations greater than 0.004851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0203 % Double Excitation Contribution (+/-): 0.8499 % / 99.1298 % ||T1||/||T2|| : 0.0142 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 | 17 | | 0.010037 | | 3 2 | 1 1 | 10 | | -0.010037 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.567977 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.718311 | | 7 6 1 1 | 2 1 3 3 | 18 17 | (-) 6056 | 0.211766 | | 7 6 1 1 | 1 2 3 3 | 17 18 | (-) 6110 | 0.211766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.002848 Printed all double excitations greater than 0.199980 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= 1.004315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.875366 23.819925 2 0.893562 24.315051 3 1.006998 27.401821 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= 1.006998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.875367 23.819953 2 0.893563 24.315080 3 1.006930 27.399972 Converged root to diff. 0.000068 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.839605252446205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6799 % Double Excitation Contribution (+/-): 0.2563 % / 1.0638 % ||T1||/||T2|| : 8.6459 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 | 17 | | 0.700657 | | 3 2 | 1 1 | 10 | | 0.700657 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005445 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005445 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007372 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006704 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.005107 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005198 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009133 | | 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.005370 | | 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006569 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005678 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.010475 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.008314 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017720 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.010265 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005198 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009133 | | 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006569 | | 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005370 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006704 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.005107 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007372 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.008203 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.009250 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.008203 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.012770 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.017660 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005872 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.005726 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005678 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010475 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017720 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.008314 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.010265 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.012770 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.017660 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.005726 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005872 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.010187 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.019282 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012586 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014653 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005779 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.006174 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.007864 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.020201 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005810 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.013248 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.018938 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.006642 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.009321 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006982 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.004989 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004977 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005686 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006315 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.005496 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018561 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.005249 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005143 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005980 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007836 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.006450 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.004989 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004977 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005686 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006315 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.010187 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.019282 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012586 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014653 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005779 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006174 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.007864 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018561 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.006450 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020201 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.013248 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.018938 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.006642 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.009321 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006982 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005249 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005143 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005980 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005810 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.005496 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007836 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.006207 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.005777 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.005166 | | 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004639 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018555 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.011097 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.006207 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.005777 | | 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.004806 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.005166 | | 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004639 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.018555 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.011097 | | 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.004806 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006839 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006839 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.006854 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.006552 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.006896 | | 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.004835 | | 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.006163 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005157 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.010712 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.007513 | | 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.006163 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005157 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.006552 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006854 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.010712 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.007513 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.006896 | | 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.004835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.198676 Printed all double excitations greater than 0.004596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5411 % Double Excitation Contribution (+/-): 0.2695 % / 1.1894 % ||T1||/||T2|| : 8.2187 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 | 17 | | 0.700819 | | 3 2 | 1 1 | 10 | | -0.700819 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008460 | | 3 2 1 1 | 1 1 2 3 | 8 15 | (+) 750 | 0.005140 | | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005753 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005753 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007605 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.007045 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.005349 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007605 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.006432 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.011445 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.008680 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.019246 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.010989 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007605 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.007045 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.005349 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007605 | | 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | 0.004878 | | 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.008962 | | 4 1 2 2 | 2 4 1 1 | 23 25 | (-) 1295 | -0.005135 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.004878 | | 4 1 2 2 | 1 5 1 1 | 22 26 | (-) 1347 | -0.005135 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.004878 | | 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | -0.005917 | | 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.004878 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.014132 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.018658 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.006222 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.005771 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.006432 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.011445 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.019246 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.008680 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.010989 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.014132 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.018658 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.005771 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.006222 | | 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.005853 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.010002 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.019485 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.012348 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.014615 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.005853 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.006101 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.007793 | | 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.005853 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.023095 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.005910 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.013070 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.018999 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.006544 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.009296 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.007089 | | 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005667 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.005350 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.005089 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005667 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006420 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | -0.005637 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.020335 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005335 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.005076 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.005902 | | 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005667 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.009004 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.006236 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005350 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.005089 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005667 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006420 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.010002 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.019485 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012348 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014615 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005853 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006101 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.007793 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.020335 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.006236 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.023095 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.013070 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.018999 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.006544 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.009296 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.007089 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005335 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005076 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005902 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005910 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.005637 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.009004 | | 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.005335 | | 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.005335 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | 0.006335 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.006051 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.004981 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018899 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.011507 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.006335 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.006051 | | 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.004924 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | 0.004981 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.018899 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.011507 | | 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | -0.004924 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.007087 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.007087 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.007995 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | -0.005079 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | -0.006160 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | -0.006535 | | 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | 0.004944 | | 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.005022 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.005360 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.011976 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.009700 | | 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.005079 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005360 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.006160 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.007995 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.011976 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.009700 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.006535 | | 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.004944 | | 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | 0.005022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.198536 Printed all double excitations greater than 0.004831 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0189 % Double Excitation Contribution (+/-): 0.8517 % / 99.1294 % ||T1||/||T2|| : 0.0138 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 | 17 | | 0.009699 | | 3 2 | 1 1 | 10 | | -0.009699 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.569131 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.716880 | | 7 6 1 1 | 2 1 3 3 | 18 17 | (-) 6056 | 0.212053 | | 7 6 1 1 | 1 2 3 3 | 17 18 | (-) 6110 | 0.212053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.002752 Printed all double excitations greater than 0.199981 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= 0.893563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.875490 23.823302 2 0.893703 24.318887 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= 0.893703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.875490 23.823304 2 0.893703 24.318889 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.952832981009180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6904 % Double Excitation Contribution (+/-): 0.2542 % / 1.0553 % ||T1||/||T2|| : 8.6811 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 | 17 | | 0.700692 | | 3 2 | 1 1 | 10 | | 0.700692 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005439 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005439 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007360 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006656 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.005080 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005190 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009119 | | 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.005369 | | 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006561 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005663 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.010459 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.008307 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017575 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.010211 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005190 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009119 | | 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006561 | | 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005369 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006656 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.005080 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007360 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.008186 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.009231 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.008186 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.012664 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.017542 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005841 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.005685 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005663 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010459 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017575 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.008307 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.010211 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.012664 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.017542 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.005685 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005841 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.010129 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.019181 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012506 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014577 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005766 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.006171 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.007858 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.020113 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005806 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.013165 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.018849 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.006620 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.009302 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006971 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.004984 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004962 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005679 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006310 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.005491 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018480 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.005240 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005141 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005978 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007828 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.006444 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.004984 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004962 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005679 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006310 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.010129 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.019181 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012506 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014577 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005766 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006171 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.007858 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018480 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.006444 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020113 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.013165 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.018849 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.006620 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.009302 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006971 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005240 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005141 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005978 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005806 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.005491 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007828 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.006176 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.005765 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.005165 | | 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004636 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018402 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.011036 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.006176 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.005765 | | 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.004800 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.005165 | | 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004636 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.018402 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.011036 | | 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.004800 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006833 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006833 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.006833 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.006508 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.006885 | | 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.004832 | | 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.006114 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005136 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.010681 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.007504 | | 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.006114 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005136 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.006508 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006833 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.010681 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.007504 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.006885 | | 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.004832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.004577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5530 % Double Excitation Contribution (+/-): 0.2672 % / 1.1798 % ||T1||/||T2|| : 8.2528 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 | 17 | | 0.700861 | | 3 2 | 1 1 | 10 | | -0.700861 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008452 | | 3 2 1 1 | 1 1 2 3 | 8 15 | (+) 750 | 0.005119 | | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005750 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005750 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007594 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.006993 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.005322 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007594 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.006414 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.011425 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.008670 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.019092 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.010934 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007594 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006993 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.005322 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007594 | | 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | 0.004870 | | 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.008912 | | 4 1 2 2 | 2 4 1 1 | 23 25 | (-) 1295 | -0.005108 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.004870 | | 4 1 2 2 | 1 5 1 1 | 22 26 | (-) 1347 | -0.005108 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.004870 | | 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | -0.005907 | | 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.004870 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.014024 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.018530 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.006194 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.005728 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.006414 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.011425 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.019092 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.008670 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.010934 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.014024 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.018530 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.005728 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.006194 | | 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.005838 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.009939 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.019381 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.012263 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.014533 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.005838 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.006098 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.007788 | | 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.005838 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.022995 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.005907 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.012983 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.018907 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.006518 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.009275 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.007077 | | 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005658 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.005347 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.005071 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005658 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006416 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | -0.005632 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.020245 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005326 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.005074 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.005902 | | 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005658 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.008995 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.006231 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005347 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.005071 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005658 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006416 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.009939 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.019381 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012263 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014533 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005838 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006098 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.007788 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.020245 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.006231 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.022995 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.012983 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.018907 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.006518 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.009275 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.007077 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005326 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005074 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005902 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005907 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.005632 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008995 | | 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.005326 | | 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.005326 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | 0.006302 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.006034 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.004976 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018735 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.011441 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.006302 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.006034 | | 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.004919 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | 0.004976 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.018735 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.011441 | | 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | -0.004919 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.007082 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.007082 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.007971 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | -0.005062 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | -0.006122 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | -0.006523 | | 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | 0.004944 | | 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.005017 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.005338 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.011942 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.009687 | | 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.005062 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005338 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.006122 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.007971 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.011942 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.009687 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.006523 | | 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.004944 | | 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | 0.005017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.198548 Printed all double excitations greater than 0.004812 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.875490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.875509 23.823799 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.971027186271186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6917 % Double Excitation Contribution (+/-): 0.2539 % / 1.0543 % ||T1||/||T2|| : 8.6854 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 | 17 | | 0.700697 | | 3 2 | 1 1 | 10 | | 0.700697 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005440 | | 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005440 | | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007357 | | 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006651 | | 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.005077 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005188 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009116 | | 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.005369 | | 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006559 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005660 | | 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.010456 | | 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.008306 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017562 | | 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.010207 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005188 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009116 | | 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006559 | | 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005369 | | 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006651 | | 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.005077 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007357 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.008182 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.009225 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.008182 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.012654 | | 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.017529 | | 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005839 | | 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.005680 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005660 | | 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010456 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017562 | | 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.008306 | | 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.010207 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.012654 | | 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.017529 | | 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.005680 | | 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005839 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.010122 | | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.019170 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012497 | | 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014568 | | 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005764 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.006170 | | 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.007857 | | 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.020100 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005805 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.013156 | | 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.018839 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.006616 | | 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.009298 | | 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006969 | | 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.004984 | | 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004956 | | 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005677 | | 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006308 | | 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.005490 | | 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018467 | | 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.005239 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005139 | | 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005978 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007824 | | 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.006443 | | 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.004984 | | 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004956 | | 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005677 | | 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006308 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.010122 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.019170 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012497 | | 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014568 | | 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005764 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006170 | | 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.007857 | | 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018467 | | 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.006443 | | 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020100 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.013156 | | 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.018839 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.006616 | | 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.009298 | | 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006969 | | 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005239 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005139 | | 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005978 | | 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005805 | | 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.005490 | | 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007824 | | 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.006173 | | 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.005763 | | 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.005164 | | 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004636 | | 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018386 | | 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.011030 | | 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.006173 | | 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.005763 | | 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.004800 | | 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.005164 | | 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004636 | | 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.018386 | | 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.011030 | | 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.004800 | | 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006835 | | 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006835 | | 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.006829 | | 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.006503 | | 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.006882 | | 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.004832 | | 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.006110 | | 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005134 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.010676 | | 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.007503 | | 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.006110 | | 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005134 | | 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.006503 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006829 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.010676 | | 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.007503 | | 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.006882 | | 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.004832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.004575 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 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= 0.738177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6856285798 18.6569027092 2 0.7066437601 19.2287548545 3 0.7358105100 20.0224224922 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.160907143795541 @@ 5 2 -108.139891963499238 @@ 5 3 -108.110725213597917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8867 % Double Excitation Contribution : 4.1133 % ||T1||/||T2|| : 4.8282 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 | 43 | | -0.672729 | | 7 3 | 1 1 | 51 | | 0.672729 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.070899 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.070899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.195844 Printed all double excitations greater than 0.040562 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4848 % Double Excitation Contribution : 5.5152 % ||T1||/||T2|| : 4.1391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.726030 | | 5 1 | 1 3 | 29 | | 0.472711 | | 6 2 | 1 1 | 43 | | 0.293649 | | 7 3 | 1 1 | 51 | | 0.293649 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.050902 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | -0.050784 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.086360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.194407 Printed all double excitations greater than 0.046969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0459 % Double Excitation Contribution : 6.9541 % ||T1||/||T2|| : 3.6579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.478119 | | 1 5 | 2 2 | 73 | | 0.316143 | | 5 1 | 1 3 | 29 | | 0.767219 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.064238 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.074651 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.065052 | | 1 2 5 2 | 11 2 1 1 | 69 41 | 3429 | -0.057292 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.065052 | | 6 3 2 3 | 3 3 1 1 | 45 49 | 4077 | -0.057292 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.065462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.192921 Printed all double excitations greater than 0.052741 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= 0.735811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685632 18.656990 2 0.706644 19.228775 3 0.735810 20.022395 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.110726223086900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8867 % Double Excitation Contribution : 4.1133 % ||T1||/||T2|| : 4.8282 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 | 43 | | -0.672729 | | 7 3 | 1 1 | 51 | | 0.672729 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.070899 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.070899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.195844 Printed all double excitations greater than 0.040562 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4848 % Double Excitation Contribution : 5.5152 % ||T1||/||T2|| : 4.1391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.726028 | | 5 1 | 1 3 | 29 | | 0.472714 | | 6 2 | 1 1 | 43 | | 0.293649 | | 7 3 | 1 1 | 51 | | 0.293649 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.050902 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | -0.050784 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.086360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.194407 Printed all double excitations greater than 0.046969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0459 % Double Excitation Contribution : 6.9541 % ||T1||/||T2|| : 3.6579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.478124 | | 1 5 | 2 2 | 73 | | 0.316143 | | 5 1 | 1 3 | 29 | | 0.767216 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.064238 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.074651 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.065052 | | 1 2 5 2 | 11 2 1 1 | 69 41 | 3429 | -0.057292 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.065052 | | 6 3 2 3 | 3 3 1 1 | 45 49 | 4077 | -0.057292 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.065463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.192921 Printed all double excitations greater than 0.052741 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= 0.706644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685679 18.658276 2 0.706666 19.229354 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.139869953718957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8935 % Double Excitation Contribution : 4.1065 % ||T1||/||T2|| : 4.8324 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 | 43 | | -0.672756 | | 7 3 | 1 1 | 51 | | 0.672756 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.070774 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.070774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.195850 Printed all double excitations greater than 0.040529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4941 % Double Excitation Contribution : 5.5059 % ||T1||/||T2|| : 4.1428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.726107 | | 5 1 | 1 3 | 29 | | 0.472747 | | 6 2 | 1 1 | 43 | | 0.293609 | | 7 3 | 1 1 | 51 | | 0.293609 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.050865 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | -0.050746 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.086242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.194416 Printed all double excitations greater than 0.046929 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.685679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685714 18.659235 Converged root to diff. -0.000035 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.160821438245677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8974 % Double Excitation Contribution : 4.1026 % ||T1||/||T2|| : 4.8347 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 | 43 | | -0.672773 | | 7 3 | 1 1 | 51 | | 0.672773 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.070716 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.070716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.195854 Printed all double excitations greater than 0.040510 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 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= 0.668882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6053057864 16.4712083174 2 0.6463565429 17.5882562253 3 0.6675017523 18.1636466418 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.241229937185210 @@ 5 2 -108.200179180660641 @@ 5 3 -108.179033971287552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3101 % Double Excitation Contribution (+/-): 0.1725 % / 0.5174 % ||T1||/||T2|| : 11.9982 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 | 43 | | 0.641554 | | 6 2 | 2 1 | 44 | | -0.230219 | | 7 3 | 1 1 | 51 | | 0.641554 | | 7 3 | 2 1 | 52 | | -0.230219 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.006054 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.006054 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010696 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004341 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004503 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003429 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.005250 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.007773 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003518 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.004163 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.004163 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.006819 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.005822 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.009040 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003675 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.005613 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | 0.004054 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.013710 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004650 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.010666 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003467 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003518 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004163 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.004163 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004503 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003429 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005250 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.010666 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.006819 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.005822 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.009040 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003675 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.005613 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | 0.004054 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.008495 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010696 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.004181 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004522 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003375 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.008280 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004341 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003341 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013710 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004650 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003467 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.007773 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.005993 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004981 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.005993 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004981 | | 1 5 5 5 | 5 3 2 2 | 76 70 | (-) 5872 | -0.003560 | | 1 5 5 5 | 12 3 2 2 | 83 70 | (-) 5879 | -0.003560 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009610 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.004397 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.009610 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.004397 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.004300 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.004300 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008954 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.005229 | | 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.004424 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005629 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.006435 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003949 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004045 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003464 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008954 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003567 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003457 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.006466 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.004411 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003540 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003971 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.005415 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.007175 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003585 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.009577 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.004245 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.006978 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003457 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004001 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005696 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.009577 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.004245 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | -0.003330 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.009610 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.004397 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009610 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.004397 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.004300 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.004300 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.005229 | | 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.004424 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005629 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.006435 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003949 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004045 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003464 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008954 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008954 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.009577 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.004245 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003567 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.006978 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009577 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003457 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003457 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.006466 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.004411 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003540 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003971 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005415 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.007175 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003585 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.004245 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004001 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005696 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003330 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004163 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004163 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.008495 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.008280 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.004181 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004522 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003375 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.199309 Printed all double excitations greater than 0.003322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2619 % Double Excitation Contribution (+/-): 0.1479 % / 0.5901 % ||T1||/||T2|| : 11.5969 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 | 43 | | -0.671819 | | 6 2 | 2 1 | 44 | | 0.204782 | | 7 3 | 1 1 | 51 | | 0.671819 | | 7 3 | 2 1 | 52 | | -0.204782 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.010692 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.010873 | | 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | -0.004189 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.008911 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.006379 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.006224 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.005608 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.004009 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005516 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.004134 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | -0.003879 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004244 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.004423 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.004943 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004714 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.006999 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.010857 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.003826 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.006106 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.003689 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.004411 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.014715 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.004890 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.004637 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.007309 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003618 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.004121 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003879 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004244 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.004423 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.008911 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.006379 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.004637 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.007309 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.004943 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.004714 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.006999 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.010857 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003826 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.006106 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | -0.003689 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | 0.004411 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.008877 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010692 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.006224 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003954 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.005608 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.004009 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.004121 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.010873 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.004759 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | 0.004189 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.014715 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004890 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003618 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005516 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.004134 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003990 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003990 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.010050 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004737 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005971 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.004296 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.004231 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.005115 | | 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | 0.004394 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005730 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.006582 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004247 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004341 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003690 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004068 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.009116 | | 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | 0.003806 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.003617 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.005381 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003583 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.006664 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.007661 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003531 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.005590 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | -0.003585 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.005506 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.007700 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003964 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.009530 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004437 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.003615 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005393 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005971 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.004296 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010050 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.004737 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.004231 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.005115 | | 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.004394 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005730 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.006582 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004247 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004341 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003690 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004068 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.009116 | | 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | 0.003806 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.003615 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003617 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.005381 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009530 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003583 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.006664 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.007661 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003531 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005590 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003585 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005506 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.007700 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003964 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.004437 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005393 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004287 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.005862 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.006440 | | 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004711 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.003516 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.006506 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004287 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.005862 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.006440 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.008877 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.004759 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003954 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004711 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.003516 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.006506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199261 Printed all double excitations greater than 0.003436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9846 % Double Excitation Contribution (+/-): 0.1932 % / 0.8221 % ||T1||/||T2|| : 9.8735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.649764 | | 1 5 | 2 2 | 73 | | 0.244742 | | 5 1 | 1 3 | 29 | | 0.648786 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | -0.004150 | | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.014583 | | 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | 0.008323 | | 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.009589 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.014322 | | 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004903 | | 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.004445 | | 5 1 1 1 | 7 4 2 3 | 21 30 | (-) 2457 | 0.005340 | | 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.005858 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.014322 | | 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004903 | | 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | -0.005741 | | 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | 0.013063 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | 0.010313 | | 1 1 5 1 | 12 2 1 3 | 70 28 | (+) 2338 | -0.006128 | | 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | 0.009437 | | 1 1 5 1 | 7 3 1 3 | 65 29 | (-) 2417 | -0.005637 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.017387 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.010369 | | 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.006930 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.005026 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.007554 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.019810 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.006129 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.004448 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.008133 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.011443 | | 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.006930 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.017387 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.005026 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.008133 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.011443 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.007554 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.019810 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.006129 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.004448 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.010369 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.012177 | | 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.009522 | | 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.007718 | | 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | 0.004804 | | 5 5 1 5 | 14 6 1 2 | 14 73 | (-) 6062 | 0.005238 | | 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006251 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.006884 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.004774 | | 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.005215 | | 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | 0.007293 | | 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.006775 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.012177 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | 0.006259 | | 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | 0.004725 | | 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | 0.004235 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.017243 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.006554 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.010199 | | 2 2 5 1 | 3 3 1 3 | 44 17 | (-) 7728 | -0.005302 | | 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | -0.004235 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.016100 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (-) 8092 | -0.004048 | | 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.005095 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.017287 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.007872 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.011599 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.009644 | | 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | -0.004448 | | 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | 0.005234 | | 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.008135 | | 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | 0.007196 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | 0.004625 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | -0.005456 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.005226 | | 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | 0.005456 | | 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | 0.004725 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.017243 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.006554 | | 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | 0.004235 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.010199 | | 3 3 5 1 | 6 3 1 3 | 47 17 | (-) 10646 | -0.005302 | | 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | 0.004235 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.016100 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (-) 11166 | -0.004048 | | 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.005095 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.017287 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.007872 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.011599 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.009644 | | 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | -0.004448 | | 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | 0.005234 | | 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | 0.005456 | | 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.008135 | | 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | 0.007196 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | -0.004625 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | 0.005456 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.005226 | | 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | 0.004625 | | 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | 0.004625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.198982 Printed all double excitations greater than 0.004031 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= 0.667502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605306 16.471208 2 0.646357 17.588263 3 0.667501 18.163625 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.179034778727342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3101 % Double Excitation Contribution (+/-): 0.1725 % / 0.5174 % ||T1||/||T2|| : 11.9982 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 | 43 | | 0.641552 | | 6 2 | 2 1 | 44 | | -0.230219 | | 7 3 | 1 1 | 51 | | 0.641552 | | 7 3 | 2 1 | 52 | | -0.230219 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.006054 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.006054 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010696 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004341 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004503 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003429 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.005250 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.007774 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003518 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.004163 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.004163 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.006819 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.005822 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.009040 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003675 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.005613 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | 0.004054 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.013710 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004650 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.010666 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003467 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003518 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004163 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.004163 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004503 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003429 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005250 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.010666 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.006819 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.005822 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.009040 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003675 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.005613 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | 0.004054 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.008495 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010696 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.004181 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004522 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003375 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.008280 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004341 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003341 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013710 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004650 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003467 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.007774 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.005993 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004981 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.005993 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004981 | | 1 5 5 5 | 5 3 2 2 | 76 70 | (-) 5872 | -0.003560 | | 1 5 5 5 | 12 3 2 2 | 83 70 | (-) 5879 | -0.003560 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009610 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.004397 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.009610 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.004397 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.004300 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.004300 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008954 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.005229 | | 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.004424 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005629 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.006435 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003949 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004045 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003464 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008954 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003567 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003457 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.006466 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.004411 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003539 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003971 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.005415 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.007175 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003585 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.009577 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.004245 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.006978 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003457 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004001 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005696 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.009577 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.004245 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | -0.003330 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.009610 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.004397 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009610 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.004397 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.004300 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.004300 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.005229 | | 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.004424 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005629 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.006435 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003949 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004045 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003464 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008954 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008954 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.009577 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.004245 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003567 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.006978 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009577 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003457 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003457 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.006466 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.004411 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003539 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003971 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005415 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.007175 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003585 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.004245 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004001 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005696 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003330 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004163 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004163 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.008495 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.008280 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.004181 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004522 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003375 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.199309 Printed all double excitations greater than 0.003322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2619 % Double Excitation Contribution (+/-): 0.1479 % / 0.5901 % ||T1||/||T2|| : 11.5969 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 | 43 | | -0.671819 | | 6 2 | 2 1 | 44 | | 0.204782 | | 7 3 | 1 1 | 51 | | 0.671819 | | 7 3 | 2 1 | 52 | | -0.204782 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.010692 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.010873 | | 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | -0.004189 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.008911 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.006379 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.006224 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.005608 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.004009 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005516 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.004134 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | -0.003879 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004244 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.004423 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.004943 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004714 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.006999 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.010857 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.003826 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.006106 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.003689 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.004411 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.014715 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.004890 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.004637 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.007309 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003618 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.004121 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003879 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004244 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.004423 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.008911 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.006379 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.004637 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.007309 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.004943 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.004714 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.006999 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.010857 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003826 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.006106 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | -0.003689 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | 0.004411 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.008877 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010692 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.006224 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003954 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.005608 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.004009 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.004121 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.010873 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.004759 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | 0.004189 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.014715 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004890 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003618 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005516 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.004134 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003990 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003990 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.010050 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004737 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005971 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.004296 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.004231 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.005115 | | 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | 0.004394 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005730 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.006582 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004247 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004341 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003690 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004068 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.009116 | | 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | 0.003806 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.003617 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.005381 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003583 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.006664 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.007661 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003531 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.005590 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | -0.003585 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.005506 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.007700 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003964 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.009530 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004437 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.003615 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005393 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005971 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.004296 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010050 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.004737 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.004231 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.005115 | | 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.004394 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005730 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.006582 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004247 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004341 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003690 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004068 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.009116 | | 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | 0.003806 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.003615 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003617 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.005381 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009530 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003583 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.006664 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.007661 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003531 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005590 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003585 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005506 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.007700 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003964 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.004437 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005393 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004287 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.005862 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.006440 | | 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004711 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.003516 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.006506 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004287 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.005862 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.006440 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.008877 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.004759 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003954 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004711 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.003516 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.006506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199261 Printed all double excitations greater than 0.003436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9846 % Double Excitation Contribution (+/-): 0.1932 % / 0.8221 % ||T1||/||T2|| : 9.8735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.649764 | | 1 5 | 2 2 | 73 | | 0.244742 | | 5 1 | 1 3 | 29 | | 0.648786 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | -0.004150 | | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | 0.014583 | | 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | 0.008323 | | 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.009589 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.014322 | | 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004903 | | 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.004445 | | 5 1 1 1 | 7 4 2 3 | 21 30 | (-) 2457 | 0.005340 | | 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.005858 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.014322 | | 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004903 | | 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | -0.005741 | | 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | 0.013063 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | 0.010313 | | 1 1 5 1 | 12 2 1 3 | 70 28 | (+) 2338 | -0.006128 | | 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | 0.009437 | | 1 1 5 1 | 7 3 1 3 | 65 29 | (-) 2417 | -0.005637 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.017387 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.010369 | | 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.006930 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.005026 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.007554 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.019810 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.006129 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.004448 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.008133 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.011443 | | 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.006930 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.017387 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.005026 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.008133 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.011443 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.007554 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.019810 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.006129 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.004448 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.010369 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.012177 | | 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.009522 | | 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.007718 | | 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | 0.004804 | | 5 5 1 5 | 14 6 1 2 | 14 73 | (-) 6062 | 0.005238 | | 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006251 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.006884 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.004774 | | 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.005215 | | 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | 0.007293 | | 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.006775 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.012177 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | 0.006259 | | 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | 0.004725 | | 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | 0.004235 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.017243 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.006554 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.010199 | | 2 2 5 1 | 3 3 1 3 | 44 17 | (-) 7728 | -0.005302 | | 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | -0.004235 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.016100 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (-) 8092 | -0.004048 | | 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.005095 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.017287 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.007872 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.011599 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.009644 | | 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | -0.004448 | | 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | 0.005234 | | 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.008135 | | 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | 0.007196 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | 0.004625 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | -0.005456 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.005226 | | 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | 0.005456 | | 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | 0.004725 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.017243 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.006554 | | 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | 0.004235 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.010199 | | 3 3 5 1 | 6 3 1 3 | 47 17 | (-) 10646 | -0.005302 | | 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | 0.004235 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.016100 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (-) 11166 | -0.004048 | | 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.005095 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.017287 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.007872 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.011599 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.009644 | | 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | -0.004448 | | 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | 0.005234 | | 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | 0.005456 | | 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.008135 | | 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | 0.007196 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | -0.004625 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | 0.005456 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.005226 | | 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | 0.004625 | | 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | 0.004625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.198982 Printed all double excitations greater than 0.004031 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= 0.646357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605306 16.471202 2 0.646361 17.588370 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.200174998067794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3101 % Double Excitation Contribution (+/-): 0.1725 % / 0.5174 % ||T1||/||T2|| : 11.9982 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 | 43 | | 0.641552 | | 6 2 | 2 1 | 44 | | -0.230219 | | 7 3 | 1 1 | 51 | | 0.641552 | | 7 3 | 2 1 | 52 | | -0.230219 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.006054 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.006054 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010696 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004341 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004503 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003429 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.005250 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.007774 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003518 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.004163 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.004163 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.006819 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.005822 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.009040 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003675 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.005613 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | 0.004054 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.013710 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004650 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.010666 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003467 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003518 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004163 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.004163 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004503 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003429 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005250 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.010666 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.006819 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.005822 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.009040 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003675 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.005613 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | 0.004054 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.008495 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010696 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.004181 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004522 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003375 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.008280 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004341 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003341 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013710 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004650 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003467 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.007774 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.005993 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004981 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.005993 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004981 | | 1 5 5 5 | 5 3 2 2 | 76 70 | (-) 5872 | -0.003560 | | 1 5 5 5 | 12 3 2 2 | 83 70 | (-) 5879 | -0.003560 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009610 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.004397 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.009610 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.004397 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.004300 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.004300 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008954 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.005229 | | 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.004424 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005629 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.006435 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003949 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004045 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003464 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008954 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003567 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003457 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.006466 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.004411 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003539 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003971 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.005415 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.007175 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003585 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.009577 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.004245 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.006978 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003457 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004001 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005696 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.009577 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.004245 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | -0.003330 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.009610 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.004397 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009610 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.004397 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.004300 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.004300 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.005229 | | 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.004424 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005629 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.006435 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003949 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004045 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003464 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008954 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008954 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.009577 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.004245 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003567 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.006978 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009577 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003457 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003457 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.006466 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.004411 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003539 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003971 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005415 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.007175 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003585 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.004245 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004001 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005696 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003330 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004163 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004163 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.008495 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.008280 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.004181 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004522 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003375 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.199309 Printed all double excitations greater than 0.003322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2619 % Double Excitation Contribution (+/-): 0.1479 % / 0.5901 % ||T1||/||T2|| : 11.5969 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 | 43 | | -0.671819 | | 6 2 | 2 1 | 44 | | 0.204782 | | 7 3 | 1 1 | 51 | | 0.671819 | | 7 3 | 2 1 | 52 | | -0.204782 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.010692 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.010873 | | 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | -0.004189 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.008911 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.006379 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.006224 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.005608 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.004009 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005516 | | 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.004134 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | -0.003879 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004244 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.004423 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.004943 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004714 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.006999 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.010857 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.003826 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.006106 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.003689 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.004411 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.014715 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.004890 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.004637 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.007309 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003618 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.004121 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003879 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004244 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.004423 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.008911 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.006379 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.004637 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.007309 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.004943 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.004714 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.006999 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.010857 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003826 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.006106 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | -0.003689 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | 0.004411 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.008877 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010692 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.006224 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003954 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.005608 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.004009 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.004121 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.010873 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.004759 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | 0.004189 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.014715 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004890 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003618 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005516 | | 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.004134 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003990 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003990 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.010050 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004737 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005971 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.004296 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.004231 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.005115 | | 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | 0.004394 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005730 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.006582 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004247 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004341 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003690 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004068 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.009116 | | 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | 0.003806 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.003617 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.005381 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003583 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.006664 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.007661 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003531 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.005590 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | -0.003585 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.005506 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.007700 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003964 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.009530 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004437 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.003615 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005393 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005971 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.004296 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010050 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.004737 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.004231 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.005115 | | 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.004394 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005730 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.006582 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004247 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004341 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003690 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004068 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.009116 | | 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | 0.003806 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.003615 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003617 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.005381 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009530 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003583 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.006664 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.007661 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003531 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005590 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003585 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005506 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.007700 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003964 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.004437 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005393 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004287 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.005862 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.006440 | | 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004711 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.003516 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.006506 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004287 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.005862 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.006440 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.008877 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.004759 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003954 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004711 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.003516 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.006506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199261 Printed all double excitations greater than 0.003436 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.605306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605342 16.472191 Converged root to diff. -0.000036 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.241193832150088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3114 % Double Excitation Contribution (+/-): 0.1721 % / 0.5165 % ||T1||/||T2|| : 12.0095 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 | 43 | | 0.641556 | | 6 2 | 2 1 | 44 | | -0.230200 | | 7 3 | 1 1 | 51 | | 0.641556 | | 7 3 | 2 1 | 52 | | -0.230200 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.006045 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.006045 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010673 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004338 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004490 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003420 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.005248 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.007763 | | 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003511 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.004159 | | 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.004159 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.006800 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.005807 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.009018 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003671 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.005608 | | 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | 0.004052 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.013686 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004647 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.010653 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003467 | | 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003511 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004159 | | 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.004159 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004490 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003420 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005248 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.010653 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.006800 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.005807 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.009018 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003671 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.005608 | | 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | 0.004052 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.008475 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010673 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.004170 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004520 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003374 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.008275 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004338 | | 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003342 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013686 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004647 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003467 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.007763 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.005985 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004980 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.005985 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004980 | | 1 5 5 5 | 5 3 2 2 | 76 70 | (-) 5872 | -0.003557 | | 1 5 5 5 | 12 3 2 2 | 83 70 | (-) 5879 | -0.003557 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009603 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.004397 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.009603 | | 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.004397 | | 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.004298 | | 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.004298 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008947 | | 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.005221 | | 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.004418 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005622 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.006430 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003947 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004041 | | 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003463 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008947 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003565 | | 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003456 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.006450 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.004407 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003538 | | 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003968 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.005410 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.007171 | | 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003584 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.009571 | | 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.004243 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.006974 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003456 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004000 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005694 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.009571 | | 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.004243 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | -0.003326 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.009603 | | 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.004397 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009603 | | 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.004397 | | 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.004298 | | 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.004298 | | 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.005221 | | 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.004418 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005622 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.006430 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003947 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004041 | | 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003463 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008947 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008947 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.009571 | | 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.004243 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003565 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.006974 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009571 | | 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003456 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003456 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.006450 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.004407 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003538 | | 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003968 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005410 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.007171 | | 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003584 | | 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.004243 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004000 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005694 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003326 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004159 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004159 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.008475 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.008275 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.004170 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004520 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003374 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.199310 Printed all double excitations greater than 0.003319 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 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= 0.916965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5475929359 14.9007617700 2 0.7563102325 20.5802483182 3 0.9117584875 24.8102105106 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.298942787635013 @@ 6 2 -108.090225491066477 @@ 6 3 -107.934777236037050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0117 % Double Excitation Contribution : 5.9883 % ||T1||/||T2|| : 3.9622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.944491 | | 6 1 | 2 3 | 18 | | -0.196692 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.117961 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.077029 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.062710 | | 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.052354 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.060000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.193919 Printed all double excitations greater than 0.048942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8278 % Double Excitation Contribution : 6.1722 % ||T1||/||T2|| : 3.8989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.962096 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.055478 | | 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.056356 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.078700 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.081301 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.058883 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.070607 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.070253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193730 Printed all double excitations greater than 0.049688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2508 % Double Excitation Contribution : 5.7492 % ||T1||/||T2|| : 4.0489 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 | 25 | | 0.962468 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058633 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.065988 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.057503 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.085342 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.057286 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.069449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194166 Printed all double excitations greater than 0.047955 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= 0.911758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547592 14.900735 2 0.756309 20.580213 3 0.911762 24.810301 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -107.934773927424814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0117 % Double Excitation Contribution : 5.9883 % ||T1||/||T2|| : 3.9622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.944491 | | 6 1 | 2 3 | 18 | | -0.196692 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.117961 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.077029 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.062711 | | 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.052354 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.060000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.193919 Printed all double excitations greater than 0.048942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8278 % Double Excitation Contribution : 6.1722 % ||T1||/||T2|| : 3.8989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.962096 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.055479 | | 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.056356 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.078699 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.081301 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.058883 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.070607 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.070253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193730 Printed all double excitations greater than 0.049688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2508 % Double Excitation Contribution : 5.7492 % ||T1||/||T2|| : 4.0489 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 | 25 | | 0.962468 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058633 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.065988 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.057503 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.085342 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.057286 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.069449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194166 Printed all double excitations greater than 0.047955 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= 0.756309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547635 14.901912 2 0.756342 20.581117 Converged root to diff. -0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.090193570060322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0660 % Double Excitation Contribution : 5.9340 % ||T1||/||T2|| : 3.9815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.944782 | | 6 1 | 2 3 | 18 | | -0.196642 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.117239 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.076493 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.062524 | | 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.052184 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.059600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.193975 Printed all double excitations greater than 0.048720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8944 % Double Excitation Contribution : 6.1056 % ||T1||/||T2|| : 3.9215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.962453 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.055298 | | 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.056152 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.078124 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.080660 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.058338 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.070056 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.069626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.193798 Printed all double excitations greater than 0.049419 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.547635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547699 14.903661 Converged root to diff. -0.000064 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.298836244628305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1288 % Double Excitation Contribution : 5.8712 % ||T1||/||T2|| : 4.0040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.945114 | | 6 1 | 2 3 | 18 | | -0.196599 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.116398 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.075882 | | 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.062294 | | 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.051979 | | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.059148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194040 Printed all double excitations greater than 0.048461 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 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= 0.907549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4933757922 13.4254382423 2 0.7476829556 20.3454881731 3 0.9030420822 24.5730250554 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.353159931324285 @@ 6 2 -108.098852767919098 @@ 6 3 -107.943493641397268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7260 % Double Excitation Contribution (+/-): 0.2494 % / 1.0246 % ||T1||/||T2|| : 8.8032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.956847 | | 6 1 | 2 3 | 18 | | -0.255462 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.041243 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.022853 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.027886 | | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.027206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3250 % Double Excitation Contribution (+/-): 0.2429 % / 1.4322 % ||T1||/||T2|| : 7.6616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.979088 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.027715 | | 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.028141 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.040645 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.040482 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | 0.040815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198318 Printed all double excitations greater than 0.025885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2572 % Double Excitation Contribution (+/-): 0.3635 % / 1.3794 % ||T1||/||T2|| : 7.5085 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 | 25 | | 0.973177 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.034335 | | 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.029063 | | 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.031806 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.034744 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.036261 | | 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.026746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198249 Printed all double excitations greater than 0.026403 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= 0.903042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493371 13.425320 2 0.747675 20.345278 3 0.903037 24.572897 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -107.943498335321635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7260 % Double Excitation Contribution (+/-): 0.2494 % / 1.0246 % ||T1||/||T2|| : 8.8032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.956847 | | 6 1 | 2 3 | 18 | | -0.255461 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.041243 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.022853 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.027886 | | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.027205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3250 % Double Excitation Contribution (+/-): 0.2429 % / 1.4322 % ||T1||/||T2|| : 7.6616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.979089 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.027715 | | 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.028141 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.040645 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.040482 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | 0.040815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198318 Printed all double excitations greater than 0.025885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2572 % Double Excitation Contribution (+/-): 0.3635 % / 1.3794 % ||T1||/||T2|| : 7.5085 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 | 25 | | 0.973177 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.034335 | | 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.029063 | | 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.031806 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.034744 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.036261 | | 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.026746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198249 Printed all double excitations greater than 0.026403 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= 0.747675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493432 13.426956 2 0.747691 20.345714 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.098844465564184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7360 % Double Excitation Contribution (+/-): 0.2476 % / 1.0165 % ||T1||/||T2|| : 8.8382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.956931 | | 6 1 | 2 3 | 18 | | -0.255334 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.040999 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.022796 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.027807 | | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.027021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.022486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3419 % Double Excitation Contribution (+/-): 0.2405 % / 1.4176 % ||T1||/||T2|| : 7.7013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 49 | | 0.979191 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.027630 | | 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.028048 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.040363 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.040183 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | 0.040505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198335 Printed all double excitations greater than 0.025753 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.493432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493536 13.429797 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.493536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493536 13.429799 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 -108.352999672724437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7505 % Double Excitation Contribution (+/-): 0.2450 % / 1.0045 % ||T1||/||T2|| : 8.8901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.957044 | | 6 1 | 2 3 | 18 | | -0.255186 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.040622 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.022712 | | 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.027675 | | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.026783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198747 Printed all double excitations greater than 0.022356 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 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= 0.916965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5475929359 14.9007617700 2 0.7563102325 20.5802483182 3 0.9117584875 24.8102105106 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.298942787635013 @@ 7 2 -108.090225491066462 @@ 7 3 -107.934777236037036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0117 % Double Excitation Contribution : 5.9883 % ||T1||/||T2|| : 3.9622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.944491 | | 7 1 | 2 3 | 18 | | -0.196692 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.077029 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.117961 | | 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.052354 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.062710 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.060000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.193919 Printed all double excitations greater than 0.048942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8278 % Double Excitation Contribution : 6.1722 % ||T1||/||T2|| : 3.8989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.962096 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.056356 | | 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.055478 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.081301 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.078700 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.058883 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.070607 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.070253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193730 Printed all double excitations greater than 0.049688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2508 % Double Excitation Contribution : 5.7492 % ||T1||/||T2|| : 4.0489 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 | 28 | | 0.962468 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058633 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.057286 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.069449 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.057503 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.065988 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.085342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194166 Printed all double excitations greater than 0.047955 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= 0.911758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547592 14.900735 2 0.756309 20.580213 3 0.911762 24.810301 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -107.934773927424800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0117 % Double Excitation Contribution : 5.9883 % ||T1||/||T2|| : 3.9622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.944491 | | 7 1 | 2 3 | 18 | | -0.196692 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.077029 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.117961 | | 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.052354 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.062711 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.060000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.193919 Printed all double excitations greater than 0.048942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8278 % Double Excitation Contribution : 6.1722 % ||T1||/||T2|| : 3.8989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.962096 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.056356 | | 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.055479 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.081301 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.078699 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.058883 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.070607 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.070253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193730 Printed all double excitations greater than 0.049688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2508 % Double Excitation Contribution : 5.7492 % ||T1||/||T2|| : 4.0489 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 | 28 | | 0.962468 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058633 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.057286 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.069449 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.057503 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.065988 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.085342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194166 Printed all double excitations greater than 0.047955 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= 0.756309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547635 14.901912 2 0.756342 20.581117 Converged root to diff. -0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.090193570060308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0660 % Double Excitation Contribution : 5.9340 % ||T1||/||T2|| : 3.9815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.944782 | | 7 1 | 2 3 | 18 | | -0.196642 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.076493 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.117239 | | 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.052184 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.062524 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.059600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.193975 Printed all double excitations greater than 0.048720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8944 % Double Excitation Contribution : 6.1056 % ||T1||/||T2|| : 3.9215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.962453 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.056152 | | 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.055298 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.080660 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.078124 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.058338 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.070056 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.069626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.193798 Printed all double excitations greater than 0.049419 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.547635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547699 14.903661 Converged root to diff. -0.000064 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.298836244628305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1288 % Double Excitation Contribution : 5.8712 % ||T1||/||T2|| : 4.0040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.945114 | | 7 1 | 2 3 | 18 | | -0.196599 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.075882 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.116398 | | 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.051979 | | 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.062294 | | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.059148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194040 Printed all double excitations greater than 0.048461 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 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= 0.907549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4933757922 13.4254382423 2 0.7476829556 20.3454881731 3 0.9030420822 24.5730250554 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.353159931324285 @@ 7 2 -108.098852767919084 @@ 7 3 -107.943493641397282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7260 % Double Excitation Contribution (+/-): 0.2494 % / 1.0246 % ||T1||/||T2|| : 8.8032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.956847 | | 7 1 | 2 3 | 18 | | -0.255462 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.041243 | | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.027886 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.022853 | | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.027206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3250 % Double Excitation Contribution (+/-): 0.2429 % / 1.4322 % ||T1||/||T2|| : 7.6616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.979088 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.028141 | | 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.027715 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.040482 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.040645 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | 0.040815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198318 Printed all double excitations greater than 0.025885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2572 % Double Excitation Contribution (+/-): 0.3635 % / 1.3794 % ||T1||/||T2|| : 7.5085 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 | 28 | | 0.973177 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.034744 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.036261 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.026746 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.029063 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.034335 | | 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.031806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198249 Printed all double excitations greater than 0.026403 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= 0.903042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493371 13.425320 2 0.747675 20.345278 3 0.903037 24.572897 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -107.943498335321650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7260 % Double Excitation Contribution (+/-): 0.2494 % / 1.0246 % ||T1||/||T2|| : 8.8032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.956847 | | 7 1 | 2 3 | 18 | | -0.255461 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.041243 | | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.027886 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.022853 | | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.027205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3250 % Double Excitation Contribution (+/-): 0.2429 % / 1.4322 % ||T1||/||T2|| : 7.6616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.979089 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.028141 | | 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.027715 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.040482 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.040645 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | 0.040815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198318 Printed all double excitations greater than 0.025885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2572 % Double Excitation Contribution (+/-): 0.3635 % / 1.3794 % ||T1||/||T2|| : 7.5085 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 | 28 | | 0.973177 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.034744 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.036261 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.026746 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.029063 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.034335 | | 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.031806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198249 Printed all double excitations greater than 0.026403 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= 0.747675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493432 13.426956 2 0.747691 20.345714 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.098844465564170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7360 % Double Excitation Contribution (+/-): 0.2476 % / 1.0165 % ||T1||/||T2|| : 8.8382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.956931 | | 7 1 | 2 3 | 18 | | -0.255334 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.040999 | | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.027807 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.022796 | | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.027021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.022486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3419 % Double Excitation Contribution (+/-): 0.2405 % / 1.4176 % ||T1||/||T2|| : 7.7013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 49 | | 0.979191 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.028048 | | 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.027630 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.040183 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.040363 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | 0.040505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198335 Printed all double excitations greater than 0.025753 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.493432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493536 13.429797 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.493536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493536 13.429799 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 -108.352999672724451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7505 % Double Excitation Contribution (+/-): 0.2450 % / 1.0045 % ||T1||/||T2|| : 8.8901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.957044 | | 7 1 | 2 3 | 18 | | -0.255186 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.040622 | | 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.027675 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.022712 | | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.026783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198747 Printed all double excitations greater than 0.022356 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 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= 1.174332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6785045833 18.4630489033 2 0.6848344921 18.6352944861 3 1.1671895772 31.7608440309 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.168031140295312 @@ 8 2 -108.161701231406425 @@ 8 3 -107.679346146362619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1798 % Double Excitation Contribution : 2.8202 % ||T1||/||T2|| : 5.8702 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 | 18 | | -0.673039 | | 7 2 | 1 1 | 10 | | 0.673039 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.011109 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011431 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.012995 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.009817 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009232 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.016675 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009232 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.012939 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.007866 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008345 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011431 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.012995 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.016675 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009232 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.009817 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009232 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.012939 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.011109 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.007866 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008345 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007738 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007738 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.019914 | | 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.009411 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.019914 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.009411 | | 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007684 | | 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007684 | | 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.010638 | | 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.011146 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.011276 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.013460 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008565 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008694 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007482 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018674 | | 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | 0.007921 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.018674 | | 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.007480 | | 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | 0.007480 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.010543 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.010543 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | 0.007276 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.019867 | | 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | -0.009141 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007276 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011710 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.019867 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.009141 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.019914 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.009411 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.019914 | | 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.009411 | | 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007684 | | 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007684 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018674 | | 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.010638 | | 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.007480 | | 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.011146 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.011276 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.013460 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008565 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008694 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007482 | | 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | -0.007921 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.018674 | | 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | 0.007480 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.010543 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.010543 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.019867 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | 0.007276 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.019867 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.009141 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007276 | | 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | -0.009141 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011710 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011431 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.022262 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009435 | | 8 1 1 1 | 3 13 1 2 | 3 26 | 9044 | -0.007676 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009232 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.011011 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.023639 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.012995 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.012667 | | 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | -0.009310 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.007704 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011360 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.008142 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.030617 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.019742 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.013103 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.012939 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.011947 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.016293 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009232 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.014752 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.011011 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.023639 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.012995 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.012667 | | 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | 0.009310 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.022262 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009435 | | 6 2 3 2 | 7 7 1 1 | 24 46 | 9685 | 0.007676 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009232 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011431 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.030617 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.016293 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009232 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011360 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.008142 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.011947 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.007704 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.019742 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.013103 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.012939 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.014752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.197160 Printed all double excitations greater than 0.006717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7702 % Double Excitation Contribution : 4.2298 % ||T1||/||T2|| : 4.7584 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 | 18 | | 0.672303 | | 7 2 | 1 1 | 10 | | 0.672303 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.073101 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.073101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.195725 Printed all double excitations greater than 0.041133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3969 % Double Excitation Contribution : 8.6031 % ||T1||/||T2|| : 3.2594 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 | 19 | | 0.652844 | | 7 2 | 2 1 | 11 | | -0.652869 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.073048 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.065626 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.073046 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.065623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.191203 Printed all double excitations greater than 0.058662 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= 1.167190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.678512 18.463248 2 0.684847 18.635628 3 1.167210 31.761393 Converged root to diff. -0.000020 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.679325970061555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1802 % Double Excitation Contribution : 2.8198 % ||T1||/||T2|| : 5.8706 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 | 18 | | -0.673041 | | 7 2 | 1 1 | 10 | | 0.673041 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.011110 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011430 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.012995 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.009817 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009232 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.016675 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009232 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.012939 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.007866 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008345 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011430 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.012995 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.016675 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009232 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.009817 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009232 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.012939 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.011110 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.007866 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008345 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007738 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007738 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.019913 | | 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.009411 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.019913 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.009411 | | 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007685 | | 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007685 | | 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.010634 | | 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.011141 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.011275 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.013459 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008565 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008694 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007482 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018674 | | 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | 0.007920 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.018674 | | 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.007480 | | 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | 0.007480 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.010543 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.010543 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | 0.007276 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.019867 | | 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | -0.009142 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007276 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011710 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.019867 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.009142 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.019913 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.009411 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.019913 | | 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.009411 | | 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007685 | | 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007685 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018674 | | 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.010634 | | 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.007480 | | 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.011141 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.011275 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.013459 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008565 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008694 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007482 | | 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | -0.007920 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.018674 | | 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | 0.007480 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.010543 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.010543 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.019867 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | 0.007276 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.019867 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.009142 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007276 | | 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | -0.009142 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011710 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011430 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.022255 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009435 | | 8 1 1 1 | 3 13 1 2 | 3 26 | 9044 | -0.007676 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009232 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.011002 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.023633 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.012995 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.012666 | | 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | -0.009310 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.007701 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011357 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.008141 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.030611 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.019736 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.013103 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.012939 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.011944 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.016293 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009232 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.014750 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.011002 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.023633 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.012995 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.012666 | | 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | 0.009310 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.022255 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009435 | | 6 2 3 2 | 7 7 1 1 | 24 46 | 9685 | 0.007676 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009232 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011430 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.030611 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.016293 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009232 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011357 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.008141 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.011944 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.007701 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.019736 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.013103 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.012939 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.014750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.197160 Printed all double excitations greater than 0.006717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7702 % Double Excitation Contribution : 4.2298 % ||T1||/||T2|| : 4.7584 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 | 18 | | 0.672303 | | 7 2 | 1 1 | 10 | | 0.672303 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.073101 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.073101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.195725 Printed all double excitations greater than 0.041133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4040 % Double Excitation Contribution : 8.5960 % ||T1||/||T2|| : 3.2609 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 | 19 | | 0.652870 | | 7 2 | 2 1 | 11 | | -0.652895 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.072998 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.065593 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.072995 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.065591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.191211 Printed all double excitations greater than 0.058638 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= 0.684847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.679074 18.478534 2 0.685714 18.659230 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= 0.685714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.679073 18.478515 2 0.685713 18.659199 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.160822769581770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2269 % Double Excitation Contribution : 2.7731 % ||T1||/||T2|| : 5.9212 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 | 18 | | -0.673215 | | 7 2 | 1 1 | 10 | | 0.673215 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.011086 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011369 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.012883 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.009784 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009229 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.016594 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009229 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.012874 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.007841 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008340 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011369 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.012883 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.016594 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009229 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.009784 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009229 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.012874 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.011086 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.007841 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008340 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007706 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007706 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006684 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.019806 | | 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.009408 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.019806 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.009408 | | 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007673 | | 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007673 | | 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.010443 | | 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.010919 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.011141 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.013380 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008512 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008652 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007476 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018525 | | 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | 0.007800 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.018525 | | 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.007449 | | 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | 0.007449 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.010508 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.010508 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | 0.007265 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.019762 | | 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | -0.009116 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007265 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011664 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.019762 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.009116 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006684 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.019806 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.009408 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.019806 | | 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.009408 | | 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007673 | | 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007673 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018525 | | 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.010443 | | 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.007449 | | 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.010919 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.011141 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.013380 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008512 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008652 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007476 | | 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | -0.007800 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.018525 | | 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | 0.007449 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.010508 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.010508 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.019762 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | 0.007265 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.019762 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.009116 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007265 | | 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | -0.009116 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011664 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011369 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.021670 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009430 | | 8 1 1 1 | 3 13 1 2 | 3 26 | 9044 | -0.007637 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009229 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.010689 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.022995 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.012883 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.012569 | | 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | -0.009289 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.007590 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011217 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.008076 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.029960 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.019223 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.013028 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.012874 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.011800 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.016241 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009229 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.006701 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.014557 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.010689 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.022995 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.012883 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.012569 | | 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | 0.009289 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.021670 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009430 | | 6 2 3 2 | 7 7 1 1 | 24 46 | 9685 | 0.007637 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009229 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011369 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.029960 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.016241 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009229 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.006701 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011217 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.008076 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.011800 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.007590 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.019223 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.013028 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.012874 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.014557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.197207 Printed all double excitations greater than 0.006661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8986 % Double Excitation Contribution : 4.1014 % ||T1||/||T2|| : 4.8355 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 | 18 | | 0.672776 | | 7 2 | 1 1 | 10 | | 0.672776 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.070678 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.070678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.195856 Printed all double excitations greater than 0.040504 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.679073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.679078 18.478660 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.167457439107238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2269 % Double Excitation Contribution : 2.7731 % ||T1||/||T2|| : 5.9212 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 | 18 | | -0.673215 | | 7 2 | 1 1 | 10 | | 0.673215 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.011086 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011369 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.012883 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.009784 | | 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009229 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.016594 | | 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009229 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.012874 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.007841 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008340 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011369 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.012883 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.016594 | | 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009229 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.009784 | | 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009229 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.012874 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.011086 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.007841 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008340 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007706 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007706 | | 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006684 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.019806 | | 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.009408 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.019806 | | 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.009408 | | 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007673 | | 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007673 | | 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.010443 | | 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.010919 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.011141 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.013380 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008512 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008652 | | 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007476 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018525 | | 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | 0.007800 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.018525 | | 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.007449 | | 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | 0.007449 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.010508 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.010508 | | 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | 0.007265 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.019762 | | 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | -0.009116 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007265 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011664 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.019762 | | 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.009116 | | 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006684 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.019806 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.009408 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.019806 | | 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.009408 | | 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007673 | | 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007673 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018525 | | 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.010443 | | 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.007449 | | 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.010919 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.011141 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.013380 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008512 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008652 | | 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007476 | | 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | -0.007800 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.018525 | | 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | 0.007449 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.010508 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.010508 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.019762 | | 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | 0.007265 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.019762 | | 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.009116 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007265 | | 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | -0.009116 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011664 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011369 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.021670 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009430 | | 8 1 1 1 | 3 13 1 2 | 3 26 | 9044 | -0.007637 | | 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009229 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.010689 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.022995 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.012883 | | 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.012569 | | 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | -0.009289 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.007590 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011217 | | 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.008076 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.029960 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.019223 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.013028 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.012874 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.011800 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.016241 | | 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009229 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.006701 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.014557 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.010689 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.022995 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.012883 | | 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.012569 | | 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | 0.009289 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.021670 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009430 | | 6 2 3 2 | 7 7 1 1 | 24 46 | 9685 | 0.007637 | | 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009229 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011369 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.029960 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.016241 | | 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009229 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.006701 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011217 | | 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.008076 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.011800 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.007590 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.019223 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.013028 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.012874 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.014557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.197207 Printed all double excitations greater than 0.006661 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 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= 1.120458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6459811609 17.5780415626 2 0.6729623218 18.3122362962 3 1.0253291312 27.9006249314 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.200554562619445 @@ 8 2 -108.173573401796631 @@ 8 3 -107.821206592331393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2491 % Double Excitation Contribution (+/-): 0.1512 % / 0.5997 % ||T1||/||T2|| : 11.4966 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 | 18 | | 0.671780 | | 6 3 | 2 1 | 19 | | -0.204795 | | 7 2 | 1 1 | 10 | | 0.671780 | | 7 2 | 2 1 | 11 | | -0.204795 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.003677 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.005112 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004271 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004693 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.006283 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004125 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004271 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.009092 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.006283 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004775 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004693 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.003677 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003965 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.005112 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004125 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004004 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004004 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010106 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.004739 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006008 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.004298 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004243 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.005192 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.004482 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005788 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.006619 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004266 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004360 | | 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003693 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.009189 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004123 | | 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.003824 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.006849 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.007773 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003590 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005631 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.003625 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.003627 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005399 | | 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003615 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005538 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.007747 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003982 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.003540 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003589 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005413 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009585 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004453 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006008 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.004298 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010106 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.004739 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004243 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.009189 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.005192 | | 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.003824 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.004482 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005788 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.006619 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004266 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004360 | | 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003693 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004123 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.003625 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005399 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.003627 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.003540 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009585 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004453 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003589 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.006849 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.007773 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003590 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005631 | | 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003615 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005538 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.007747 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003982 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005413 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004310 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005893 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004438 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.010654 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004636 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.003743 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004714 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.005094 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | 0.004833 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.007211 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.011116 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006494 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.003857 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.006146 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.003695 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.004419 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005584 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.004159 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.015271 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.009113 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.006409 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.006539 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.005744 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003934 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006205 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004711 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.007396 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.005094 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | 0.004833 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.007211 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.011116 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006494 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.003857 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.006146 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.003695 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.004419 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.009092 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.010654 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004636 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004775 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.003743 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004714 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003934 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004310 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005893 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004438 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.015271 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006205 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005584 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.004159 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.005744 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003965 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.009113 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.006409 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.006539 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004711 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.007396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.003466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7191 % Double Excitation Contribution (+/-): 0.1874 % / 1.0935 % ||T1||/||T2|| : 8.7789 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 | 18 | | 0.677663 | | 7 2 | 1 1 | 10 | | -0.677663 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.037841 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.037841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.198715 Printed all double excitations greater than 0.022636 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4929 % Double Excitation Contribution (+/-): 0.9300 % / 91.5771 % ||T1||/||T2|| : 0.2846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.245229 | | 8 1 | 1 3 | 7 | | -0.113830 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.626563 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.626563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9264 Printed all single excitations greater than 0.054746 Printed all double excitations greater than 0.192361 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= 1.025329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.646063 17.580268 2 0.673156 18.317498 3 1.027616 27.962846 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= 1.027616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.646063 17.580260 2 0.673154 18.317459 3 1.027567 27.961515 Converged root to diff. 0.000049 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.818968912740161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2519 % Double Excitation Contribution (+/-): 0.1505 % / 0.5976 % ||T1||/||T2|| : 11.5182 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 | 18 | | 0.671799 | | 6 3 | 2 1 | 19 | | -0.204756 | | 7 2 | 1 1 | 10 | | 0.671799 | | 7 2 | 2 1 | 11 | | -0.204756 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.003673 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.005110 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004263 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004689 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.006275 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004125 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004263 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.009046 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.006275 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004770 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004689 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.003673 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003963 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.005110 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004125 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004001 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004001 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010093 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.004739 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005998 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.004298 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004241 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.005173 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.004470 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005776 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.006611 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004263 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004352 | | 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003692 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.009174 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004114 | | 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.003821 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.006813 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.007754 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003574 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005625 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.003622 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.003623 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005394 | | 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003608 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005531 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.007739 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003978 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.003534 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003588 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005410 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009573 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004450 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005998 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.004298 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010093 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.004739 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004241 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.009174 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.005173 | | 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.003821 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.004470 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005776 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.006611 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004263 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004352 | | 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003692 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004114 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.003622 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005394 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.003623 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.003534 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009573 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004450 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003588 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.006813 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.007754 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003574 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005625 | | 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003608 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005531 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.007739 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003978 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005410 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004304 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005886 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004432 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.010603 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004633 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.003738 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004713 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.005063 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | 0.004808 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.007172 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.011067 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006485 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.003850 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.006137 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.003692 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.004417 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005563 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.004152 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.015213 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.009077 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.006403 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.006533 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.005723 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003918 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006200 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004693 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.007374 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.005063 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | 0.004808 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.007172 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.011067 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006485 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.003850 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.006137 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.003692 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.004417 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.009046 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.010603 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004633 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004770 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.003738 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004713 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003918 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004304 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005886 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004432 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.015213 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006200 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005563 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.004152 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.005723 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003963 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.009077 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.006403 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.006533 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004693 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.007374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.003460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7280 % Double Excitation Contribution (+/-): 0.1864 % / 1.0856 % ||T1||/||T2|| : 8.8101 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 | 18 | | 0.677698 | | 7 2 | 1 1 | 10 | | -0.677698 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.037552 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.037552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.6584 % Double Excitation Contribution (+/-): 0.9261 % / 91.4155 % ||T1||/||T2|| : 0.2880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.248414 | | 8 1 | 1 3 | 7 | | -0.114038 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.625754 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.625754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9262 Printed all single excitations greater than 0.055348 Printed all double excitations greater than 0.192189 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= 0.673154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.646353 17.588155 2 0.673791 18.334774 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= 0.673791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.646353 17.588152 2 0.673790 18.334765 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.172745497446655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2618 % Double Excitation Contribution (+/-): 0.1480 % / 0.5902 % ||T1||/||T2|| : 11.5962 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 | 18 | | 0.671825 | | 6 3 | 2 1 | 19 | | -0.204764 | | 7 2 | 1 1 | 10 | | 0.671825 | | 7 2 | 2 1 | 11 | | -0.204764 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.003661 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.005101 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004245 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004682 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.006254 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004124 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004245 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008878 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.006254 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004760 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004682 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.003661 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003954 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.005101 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004124 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003990 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003990 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010051 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.004737 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005972 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.004296 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004231 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.005114 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.004397 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005730 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.006582 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004247 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004342 | | 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003690 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.009116 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004065 | | 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.003805 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.006664 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.007656 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003534 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005586 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.003618 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.003616 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005381 | | 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003585 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005507 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.007701 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003964 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.003516 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003583 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005393 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009531 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004437 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005972 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.004296 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010051 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.004737 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004231 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.009116 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.005114 | | 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.003805 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.004397 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005730 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.006582 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004247 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004342 | | 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003690 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004065 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.003618 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005381 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.003616 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.003516 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009531 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004437 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003583 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.006664 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.007656 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003534 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005586 | | 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003585 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005507 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.007701 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003964 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005393 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004288 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005863 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004424 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.010415 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004626 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.003729 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004711 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.004943 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | 0.004719 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.006998 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.010857 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006440 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.003827 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.006106 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.003689 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.004412 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005519 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.004133 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.014993 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.008914 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.006380 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.006506 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.005682 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003881 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006187 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004640 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.007309 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.004943 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | 0.004719 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.006998 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.010857 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006440 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.003827 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.006106 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.003689 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.004412 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008878 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.010415 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004626 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004760 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.003729 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004711 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003881 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004288 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005863 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004424 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.014993 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006187 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005519 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.004133 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.005682 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003954 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.008914 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.006380 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.006506 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004640 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.007309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199260 Printed all double excitations greater than 0.003437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7559 % Double Excitation Contribution (+/-): 0.1833 % / 1.0609 % ||T1||/||T2|| : 8.9094 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 | 18 | | 0.677807 | | 7 2 | 1 1 | 10 | | -0.677807 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.036661 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.036661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.198752 Printed all double excitations greater than 0.022308 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.646353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.646358 17.588291 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.200177918688709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2618 % Double Excitation Contribution (+/-): 0.1480 % / 0.5902 % ||T1||/||T2|| : 11.5962 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 | 18 | | 0.671825 | | 6 3 | 2 1 | 19 | | -0.204764 | | 7 2 | 1 1 | 10 | | 0.671825 | | 7 2 | 2 1 | 11 | | -0.204764 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.003661 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.005101 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004245 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004682 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.006254 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004124 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004245 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008878 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.006254 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004760 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004682 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.003661 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003954 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.005101 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004124 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003990 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003990 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010051 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.004737 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005972 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.004296 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004231 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.005114 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.004397 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005730 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.006582 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004247 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004342 | | 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003690 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.009116 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004065 | | 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.003805 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.006664 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.007656 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003534 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005586 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.003618 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.003616 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005381 | | 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003585 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005507 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.007701 | | 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003964 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.003516 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003583 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005393 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009531 | | 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004437 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005972 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.004296 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010051 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.004737 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004231 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.009116 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.005114 | | 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.003805 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.004397 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005730 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.006582 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004247 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004342 | | 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003690 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004065 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.003618 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005381 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.003616 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.003516 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009531 | | 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004437 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003583 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.006664 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.007656 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003534 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005586 | | 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003585 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005507 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.007701 | | 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003964 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005393 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004288 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005863 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004424 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.010415 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004626 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.003729 | | 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004711 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.004943 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | 0.004719 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.006998 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.010857 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006440 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.003827 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.006106 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.003689 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.004412 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005519 | | 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.004133 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.014993 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.008914 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.006380 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.006506 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.005682 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003881 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006187 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004640 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.007309 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.004943 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | 0.004719 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.006998 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.010857 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006440 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.003827 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.006106 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.003689 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.004412 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008878 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.010415 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004626 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004760 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.003729 | | 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004711 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003881 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004288 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005863 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004424 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.014993 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006187 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005519 | | 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.004133 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.005682 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003954 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.008914 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.006380 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.006506 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004640 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.007309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199260 Printed all double excitations greater than 0.003437 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.4699746203 Total MP2 energy: -108.8238539061 Total CC2 energy: -108.8256309725 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7276782 | 19.80113 | 159706.893 | 95.90 | | ^1Ag | 2 | 0.7702410 | 20.95932 | 169048.363 | 96.99 | | ^1Ag | 3 | 0.8166248 | 22.22149 | 179228.420 | 95.17 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6573047 | 17.88617 | 144261.704 | 99.25 | | ^3Ag | 2 | 0.7217322 | 19.63933 | 158401.917 | 98.88 | | ^3Ag | 3 | 0.8091246 | 22.01740 | 177582.319 | 98.11 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6122460 | 16.66006 | 134372.470 | 96.24 | | ^1B3u | 2 | 0.7410203 | 20.16419 | 162635.166 | 96.27 | | ^1B3u | 3 | 0.8686150 | 23.63622 | 190638.945 | 97.00 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5156041 | 14.03030 | 113162.028 | 99.15 | | ^3B3u | 2 | 0.7228749 | 19.67043 | 158652.691 | 98.90 | | ^3B3u | 3 | 0.8548188 | 23.26080 | 187611.035 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6122460 | 16.66006 | 134372.470 | 96.24 | | ^1B2u | 2 | 0.7410203 | 20.16419 | 162635.166 | 96.27 | | ^1B2u | 3 | 0.8686150 | 23.63622 | 190638.945 | 97.00 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5156041 | 14.03030 | 113162.028 | 99.15 | | ^3B2u | 2 | 0.7228749 | 19.67043 | 158652.691 | 98.90 | | ^3B2u | 3 | 0.8548188 | 23.26080 | 187611.035 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9007540 | 24.51076 | 197692.654 | 97.31 | | ^1B1g | 2 | 0.9046529 | 24.61686 | 198548.363 | 97.42 | | ^1B1g | 3 | 1.2301582 | 33.47431 | 269988.512 | 96.51 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8865254 | 24.12358 | 194569.832 | 99.23 | | ^3B1g | 2 | 0.9059539 | 24.65226 | 198833.893 | 99.15 | | ^3B1g | 3 | 1.2134374 | 33.01931 | 266318.727 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6963396 | 18.94836 | 152828.880 | 97.78 | | ^1B1u | 2 | 0.7128838 | 19.39856 | 156459.916 | 96.73 | | ^1B1u | 3 | 0.7371029 | 20.05759 | 161775.386 | 95.48 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6118150 | 16.64833 | 134277.873 | 99.50 | | ^3B1u | 2 | 0.6522404 | 17.74836 | 143150.213 | 99.46 | | ^3B1u | 3 | 0.6718020 | 18.28066 | 147443.496 | 99.37 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5514982 | 15.00703 | 121039.862 | 96.42 | | ^1B2g | 2 | 0.7593742 | 20.66362 | 166663.362 | 96.38 | | ^1B2g | 3 | 0.9213915 | 25.07234 | 202222.057 | 96.54 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4962582 | 13.50387 | 108916.092 | 99.13 | | ^3B2g | 2 | 0.7513243 | 20.44458 | 164896.630 | 98.95 | | ^3B2g | 3 | 0.9116865 | 24.80825 | 200092.058 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5514982 | 15.00703 | 121039.862 | 96.42 | | ^1B3g | 2 | 0.7593742 | 20.66362 | 166663.362 | 96.38 | | ^1B3g | 3 | 0.9213915 | 25.07234 | 202222.057 | 96.54 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4962582 | 13.50387 | 108916.092 | 99.13 | | ^3B3g | 2 | 0.7513243 | 20.44458 | 164896.630 | 98.95 | | ^3B3g | 3 | 0.9116865 | 24.80825 | 200092.058 | 98.87 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6857631 | 18.66056 | 150507.609 | 98.08 | | ^1Au | 2 | 0.6963396 | 18.94836 | 152828.873 | 97.78 | | ^1Au | 3 | 1.1838553 | 32.21434 | 259826.199 | 96.57 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6522394 | 17.74834 | 143150.010 | 99.46 | | ^3Au | 2 | 0.6856603 | 18.65777 | 150485.043 | 99.30 | | ^3Au | 3 | 1.1631009 | 31.64959 | 255271.141 | 98.90 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.0979528213 2 ^1Ag -108.0553899491 3 ^1Ag -108.0090061954 1 ^3Ag -108.1683262782 2 ^3Ag -108.1038987271 3 ^3Ag -108.0165063837 1 ^1B3u -108.2133849469 2 ^1B3u -108.0846106269 3 ^1B3u -107.9570160196 1 ^3B3u -108.3100268302 2 ^3B3u -108.1027561151 3 ^3B3u -107.9708121932 1 ^1B2u -108.2133849469 2 ^1B2u -108.0846106269 3 ^1B2u -107.9570160196 1 ^3B2u -108.3100268302 2 ^3B2u -108.1027561151 3 ^3B2u -107.9708121932 1 ^1B1g -107.9248769555 2 ^1B1g -107.9209780598 3 ^1B1g -107.5954727839 1 ^3B1g -107.9391055799 2 ^3B1g -107.9196770866 3 ^3B1g -107.6121935564 1 ^1B1u -108.1292913507 2 ^1B1u -108.1127471343 3 ^1B1u -108.0885280719 1 ^3B1u -108.2138159604 2 ^3B1u -108.1733906045 3 ^3B1u -108.1538289699 1 ^1B2g -108.2741327783 2 ^1B2g -108.0662568149 3 ^1B2g -107.9042394764 1 ^3B2g -108.3293727373 2 ^3B2g -108.0743066363 3 ^3B2g -107.9139444677 1 ^1B3g -108.2741327783 2 ^1B3g -108.0662568149 3 ^1B3g -107.9042394764 1 ^3B3g -108.3293727373 2 ^3B3g -108.0743066363 3 ^3B3g -107.9139444677 1 ^1Au -108.1398678433 2 ^1Au -108.1292913829 3 ^1Au -107.6417756901 1 ^3Au -108.1733915280 2 ^3Au -108.1399706615 3 ^3Au -107.6625300652 Total SCF energy: -108.4699746203 Total RSTAR energy: -108.8256309725 Total CCSD energy: -108.8355857710 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7279204 | 19.80772 | 159760.054 | 95.03 | | ^1Ag | 2 | 0.7654292 | 20.82839 | 167992.285 | 95.66 | | ^1Ag | 3 | 0.8215351 | 22.35511 | 180306.108 | 94.43 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6552668 | 17.83072 | 143814.432 | 99.07 | | ^3Ag | 2 | 0.7207994 | 19.61395 | 158197.174 | 98.69 | | ^3Ag | 3 | 0.8161721 | 22.20917 | 179129.065 | 98.09 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6072770 | 16.52485 | 133281.897 | 94.41 | | ^1B3u | 2 | 0.7384672 | 20.09471 | 162074.817 | 95.20 | | ^1B3u | 3 | 0.8633540 | 23.49306 | 189484.296 | 96.05 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5131260 | 13.96287 | 112618.148 | 98.92 | | ^3B3u | 2 | 0.7200778 | 19.59431 | 158038.808 | 98.67 | | ^3B3u | 3 | 0.8488003 | 23.09703 | 186290.132 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6072770 | 16.52485 | 133281.897 | 94.41 | | ^1B2u | 2 | 0.7384672 | 20.09471 | 162074.817 | 95.20 | | ^1B2u | 3 | 0.8633540 | 23.49306 | 189484.296 | 96.05 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5131260 | 13.96287 | 112618.148 | 98.92 | | ^3B2u | 2 | 0.7200778 | 19.59431 | 158038.808 | 98.67 | | ^3B2u | 3 | 0.8488003 | 23.09703 | 186290.132 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8930495 | 24.30111 | 196001.699 | 96.24 | | ^1B1g | 2 | 0.8962200 | 24.38739 | 196697.563 | 96.24 | | ^1B1g | 3 | 1.1223998 | 30.54205 | 246338.280 | 8.98 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8790168 | 23.91926 | 192921.880 | 98.95 | | ^3B1g | 2 | 0.8976153 | 24.42535 | 197003.782 | 98.84 | | ^3B1g | 3 | 1.1068417 | 30.11870 | 242923.675 | 0.01 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6889925 | 18.74844 | 151216.366 | 96.57 | | ^1B1u | 2 | 0.7085142 | 19.27965 | 155500.890 | 95.39 | | ^1B1u | 3 | 0.7381769 | 20.08681 | 162011.096 | 94.52 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6056510 | 16.48060 | 132925.018 | 99.40 | | ^3B1u | 2 | 0.6474378 | 17.61768 | 142096.173 | 99.35 | | ^3B1u | 3 | 0.6688817 | 18.20120 | 146802.560 | 99.16 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5487545 | 14.93237 | 120437.692 | 95.15 | | ^1B2g | 2 | 0.7567845 | 20.59315 | 166094.991 | 95.08 | | ^1B2g | 3 | 0.9169648 | 24.95188 | 201250.515 | 95.47 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4944360 | 13.45429 | 108516.152 | 98.95 | | ^3B2g | 2 | 0.7477286 | 20.34673 | 164107.454 | 98.66 | | ^3B2g | 3 | 0.9075485 | 24.69565 | 199183.871 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5487545 | 14.93237 | 120437.692 | 95.15 | | ^1B3g | 2 | 0.7567845 | 20.59315 | 166094.991 | 95.08 | | ^1B3g | 3 | 0.9169648 | 24.95188 | 201250.515 | 95.47 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4944360 | 13.45429 | 108516.152 | 98.95 | | ^3B3g | 2 | 0.7477286 | 20.34673 | 164107.454 | 98.66 | | ^3B3g | 3 | 0.9075485 | 24.69565 | 199183.871 | 98.64 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6813257 | 18.53982 | 149533.715 | 97.54 | | ^1Au | 2 | 0.6889925 | 18.74844 | 151216.366 | 96.57 | | ^1Au | 3 | 1.1743318 | 31.95519 | 257736.038 | 94.25 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6474378 | 17.61768 | 142096.178 | 99.35 | | ^3Au | 2 | 0.6772739 | 18.42956 | 148644.437 | 98.97 | | ^3Au | 3 | 1.1204576 | 30.48920 | 245912.020 | 24.40 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.1076654002 2 ^1Ag -108.0701565952 3 ^1Ag -108.0140506882 1 ^3Ag -108.1803189989 2 ^3Ag -108.1147864027 3 ^3Ag -108.0194136886 1 ^1B3u -108.2283087578 2 ^1B3u -108.0971185603 3 ^1B3u -107.9722317839 1 ^3B3u -108.3224597284 2 ^3B3u -108.1155079726 3 ^3B3u -107.9867854688 1 ^1B2u -108.2283087578 2 ^1B2u -108.0971185603 3 ^1B2u -107.9722317839 1 ^3B2u -108.3224597284 2 ^3B2u -108.1155079726 3 ^3B2u -107.9867854688 1 ^1B1g -107.9425363130 2 ^1B1g -107.9393657214 3 ^1B1g -107.7131859693 1 ^3B1g -107.9565690006 2 ^3B1g -107.9379704844 3 ^3B1g -107.7287440570 1 ^1B1u -108.1465933041 2 ^1B1u -108.1270715778 3 ^1B1u -108.0974088967 1 ^3B1u -108.2299348186 2 ^3B1u -108.1881479643 3 ^3B1u -108.1667040841 1 ^1B2g -108.2868312639 2 ^1B2g -108.0788013008 3 ^1B2g -107.9186209480 1 ^3B2g -108.3411497973 2 ^3B2g -108.0878571840 3 ^3B2g -107.9280372673 1 ^1B3g -108.2868312639 2 ^1B3g -108.0788013008 3 ^1B3g -107.9186209480 1 ^3B3g -108.3411497973 2 ^3B3g -108.0878571840 3 ^3B3g -107.9280372673 1 ^1Au -108.1542600256 2 ^1Au -108.1465933040 3 ^1Au -107.6612539623 1 ^3Au -108.1881479383 2 ^3Au -108.1583118753 3 ^3Au -107.7151281560 Total SCF energy: -108.4699746203 Total RSTAR energy: -108.8355857710 Total CC3 energy: -108.8465357236 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7255257 | 19.74256 | 159234.483 | 93.69 | | ^1Ag | 2 | 0.7637228 | 20.78195 | 167617.773 | 94.83 | | ^1Ag | 3 | 0.8190864 | 22.28847 | 179768.673 | 92.70 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6538121 | 17.79113 | 143495.178 | 98.86 | | ^3Ag | 2 | 0.7199541 | 19.59095 | 158011.665 | 98.37 | | ^3Ag | 3 | 0.8139212 | 22.14792 | 178635.045 | 97.46 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6060929 | 16.49263 | 133022.017 | 93.08 | | ^1B3u | 2 | 0.7369044 | 20.05219 | 161731.823 | 94.01 | | ^1B3u | 3 | 0.8587466 | 23.36768 | 188473.101 | 95.07 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5132247 | 13.96556 | 112639.805 | 98.71 | | ^3B3u | 2 | 0.7192118 | 19.57075 | 157848.738 | 98.35 | | ^3B3u | 3 | 0.8449689 | 22.99277 | 185449.242 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6060929 | 16.49263 | 133022.017 | 93.08 | | ^1B2u | 2 | 0.7369044 | 20.05219 | 161731.823 | 94.01 | | ^1B2u | 3 | 0.8587466 | 23.36768 | 188473.101 | 95.07 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5132247 | 13.96556 | 112639.805 | 98.71 | | ^3B2u | 2 | 0.7192118 | 19.57075 | 157848.738 | 98.35 | | ^3B2u | 3 | 0.8449689 | 22.99277 | 185449.242 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8890179 | 24.19141 | 195116.871 | 95.41 | | ^1B1g | 2 | 0.8922106 | 24.27828 | 195817.587 | 95.35 | | ^1B1g | 3 | 1.0276024 | 27.96248 | 225532.663 | 2.55 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8755085 | 23.82380 | 192151.912 | 98.69 | | ^3B1g | 2 | 0.8937027 | 24.31889 | 196145.078 | 98.55 | | ^3B1g | 3 | 1.0069305 | 27.39997 | 220995.692 | 0.02 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6857143 | 18.65923 | 150496.889 | 95.90 | | ^1B1u | 2 | 0.7066658 | 19.22935 | 155095.208 | 94.49 | | ^1B1u | 3 | 0.7358095 | 20.02240 | 161491.517 | 93.05 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6053419 | 16.47219 | 132857.187 | 99.31 | | ^3B1u | 2 | 0.6463607 | 17.58837 | 141859.781 | 99.26 | | ^3B1u | 3 | 0.6675009 | 18.16362 | 146499.522 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5476995 | 14.90366 | 120206.140 | 94.13 | | ^1B2g | 2 | 0.7563422 | 20.58112 | 165997.914 | 93.89 | | ^1B2g | 3 | 0.9117618 | 24.81030 | 200108.582 | 94.25 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4935361 | 13.42980 | 108318.642 | 98.75 | | ^3B2g | 2 | 0.7476913 | 20.34571 | 164099.262 | 98.34 | | ^3B2g | 3 | 0.9030374 | 24.57290 | 198193.796 | 98.26 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5476995 | 14.90366 | 120206.140 | 94.13 | | ^1B3g | 2 | 0.7563422 | 20.58112 | 165997.914 | 93.89 | | ^1B3g | 3 | 0.9117618 | 24.81030 | 200108.582 | 94.25 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4935361 | 13.42980 | 108318.642 | 98.75 | | ^3B3g | 2 | 0.7476913 | 20.34571 | 164099.262 | 98.34 | | ^3B3g | 3 | 0.9030374 | 24.57290 | 198193.796 | 98.26 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6790783 | 18.47866 | 149040.455 | 97.23 | | ^1Au | 2 | 0.6857130 | 18.65920 | 150496.596 | 95.90 | | ^1Au | 3 | 1.1672098 | 31.76139 | 256172.928 | 91.40 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6463578 | 17.58829 | 141859.140 | 99.26 | | ^3Au | 2 | 0.6737902 | 18.33476 | 147879.860 | 98.76 | | ^3Au | 3 | 1.0275668 | 27.96152 | 225524.845 | 7.66 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.1210100286 2 ^1Ag -108.0828129482 3 ^1Ag -108.0274493734 1 ^3Ag -108.1927235785 2 ^3Ag -108.1265815989 3 ^3Ag -108.0326145642 1 ^1B3u -108.2404428142 2 ^1B3u -108.1096313081 3 ^1B3u -107.9877890814 1 ^3B3u -108.3333110047 2 ^3B3u -108.1273239460 3 ^3B3u -108.0015667956 1 ^1B2u -108.2404428142 2 ^1B2u -108.1096313081 3 ^1B2u -107.9877890814 1 ^3B2u -108.3333110047 2 ^3B2u -108.1273239460 3 ^3B2u -108.0015667956 1 ^1B1g -107.9575178388 2 ^1B1g -107.9543251407 3 ^1B1g -107.8189332893 1 ^3B1g -107.9710271863 2 ^3B1g -107.9528329810 3 ^3B1g -107.8396052524 1 ^1B1u -108.1608214382 2 ^1B1u -108.1398699537 3 ^1B1u -108.1107262231 1 ^3B1u -108.2411938322 2 ^3B1u -108.2001749981 3 ^3B1u -108.1790347787 1 ^1B2g -108.2988362446 2 ^1B2g -108.0901935701 3 ^1B2g -107.9347739274 1 ^3B2g -108.3529996727 2 ^3B2g -108.0988444656 3 ^3B2g -107.9434983353 1 ^1B3g -108.2988362446 2 ^1B3g -108.0901935701 3 ^1B3g -107.9347739274 1 ^3B3g -108.3529996727 2 ^3B3g -108.0988444656 3 ^3B3g -107.9434983353 1 ^1Au -108.1674574391 2 ^1Au -108.1608227696 3 ^1Au -107.6793259701 1 ^3Au -108.2001779187 2 ^3Au -108.1727454974 3 ^3Au -107.8189689127 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 6655.778 2025.621 Date and time (Linux) : Wed Oct 9 09:06:11 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 50 minutes 56 seconds Total wall time used in DALTON: 33 minutes 46 seconds Date and time (Linux) : Wed Oct 9 09:06:11 2019 Host name : nazare020.cluster