************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 09:05:25 2019 Host name : nazare024.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ 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-pVDZ" 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- 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: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N pz 11 - 12 5 N pz 17 - 18 6 N dxx 19 + 20 7 N dyy 25 + 26 8 N dzz 29 + 30 Symmetry B3u( 2) 9 N px 7 + 8 10 N px 13 + 14 11 N dxz 23 - 24 Symmetry B2u( 3) 12 N py 9 + 10 13 N py 15 + 16 14 N dyz 27 - 28 Symmetry B1g( 4) 15 N dxy 21 + 22 Symmetry B1u( 5) 16 N s 1 - 2 17 N s 3 - 4 18 N s 5 - 6 19 N pz 11 + 12 20 N pz 17 + 18 21 N dxx 19 - 20 22 N dyy 25 - 26 23 N dzz 29 - 30 Symmetry B2g( 6) 24 N px 7 - 8 25 N px 13 - 14 26 N dxz 23 + 24 Symmetry B3g( 7) 27 N py 9 - 10 28 N py 15 - 16 29 N dyz 27 + 28 Symmetry Au ( 8) 30 N dxy 21 - 22 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: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.05 seconds Total wall time used in HERMIT: 0.03 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 09:05:25 2019 Host name : nazare024.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -107.713138284 3.88D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.983620 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.347056961 7.58D-01 -6.34D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.954830 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.372190149 1.41D-01 -2.51D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.964180 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.373735338 2.21D-02 -1.55D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.964138 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.373779944 2.13D-03 -4.46D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.964223 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.373780458 2.68D-04 -5.14D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.964225 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.373780466 1.81D-05 -7.27D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.964226 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.373780466 7.00D-07 -2.62D-11 3 1 1 0 2 0 0 0 @ *** DIIS converged in 8 iterations ! @ Converged SCF energy, gradient: -108.373780465550 7.00D-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 -15.63290141 -1.66859863 -0.64399863 0.73116447 0.88448854 1.68888847 2.91336902 3.83033016 2 B3u -0.78704257 0.75327606 2.29658442 3 B2u -0.78704257 0.75327606 2.29658442 4 B1g 1.68888847 5 B1u -15.59510317 -0.66243714 0.62961347 1.50224657 2.15684279 2.55055295 4.62620887 5.42761434 6 B2g 0.36239754 1.16722983 3.43918646 7 B3g 0.36239754 1.16722983 3.43918646 8 Au 2.55055295 E(LUMO) : 0.36239754 au (symmetry 6) - E(HOMO) : -0.64399863 au (symmetry 1) ------------------------------------------ gap : 1.00639616 au NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS Largest off-diagonal Fock matrix element is 6.40D-04 --- Writing SIRIFC interface file CPU and wall time for SCF : 0.021 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.373780465550 @ Nuclear repulsion: 32.666666666667 @ Electronic energy: -141.040447132216 @ Final gradient norm: 0.000000700301 Date and time (Linux) : Wed Oct 9 09:05:25 2019 Host name : nazare024.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7044 -0.0787 0.0262 -0.1547 -0.3079 0.0000 0.5321 2 N :s 0.0043 0.5986 0.2358 -0.5679 -1.3611 0.0000 1.1071 3 N :s 0.0007 -0.2129 0.2298 0.2908 1.9117 -0.0000 -1.2580 4 N :pz -0.0070 -0.4326 0.6855 0.5070 -0.4672 -0.0000 -0.1121 5 N :pz 0.0034 0.1810 -0.1281 -1.5115 0.2927 -0.0000 0.9245 6 N :dxx -0.0019 -0.0094 0.0077 -0.0158 -0.1126 -0.2989 0.4271 7 N :dyy -0.0019 -0.0094 0.0077 -0.0158 -0.1126 0.2989 0.4271 8 N :dzz 0.0007 0.0315 -0.0290 -0.0060 -0.2094 0.0000 -0.4321 Orbital 8 1 N :s 0.7578 2 N :s 3.6972 3 N :s -1.4595 4 N :pz 0.1708 5 N :pz 0.1773 6 N :dxx -0.3809 7 N :dyy -0.3809 8 N :dzz -0.9690 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6795 -0.7802 0.6016 2 N :px -0.1434 0.9739 -0.4028 3 N :dxz -0.0530 0.0838 0.6592 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6795 -0.7802 0.6016 2 N :py -0.1434 0.9739 -0.4028 3 N :dyz -0.0530 0.0838 0.6592 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.5979 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7118 -0.0088 -0.0204 -0.5772 -0.2443 -0.0000 -0.0105 2 N :s 0.0145 0.5596 0.2869 -2.0634 -1.3235 -0.0000 1.5999 3 N :s -0.0041 0.0390 10.0765 13.6206 10.3122 0.0000 8.8608 4 N :pz -0.0079 0.3799 0.1221 -0.7982 0.2820 -0.0000 -0.3932 5 N :pz 0.0028 0.0006 -4.3898 -3.5895 -3.5087 -0.0000 -2.7221 6 N :dxx -0.0014 0.0046 -0.0239 -0.0687 -0.2627 -0.4560 -0.7844 7 N :dyy -0.0014 0.0046 -0.0239 -0.0687 -0.2627 0.4560 -0.7844 8 N :dzz 0.0003 -0.0028 0.0326 -0.1461 0.3106 0.0000 -0.4465 Orbital 8 1 N :s 1.5391 2 N :s 5.0074 3 N :s -4.0659 4 N :pz -3.1393 5 N :pz 1.5658 6 N :dxx -0.0989 7 N :dyy -0.0989 8 N :dzz 0.7510 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.5317 -1.0494 -1.5086 2 N :px 0.8739 1.8834 0.0078 3 N :dxz -0.0001 -0.2571 1.4800 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.5317 -1.0494 -1.5086 2 N :py 0.8739 1.8834 0.0078 3 N :dyz -0.0001 -0.2571 1.4800 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.9120 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:05:25 2019 Host name : nazare024.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6329 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.5951 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster MP2 energy : -108.6111599259993596 Iter. 1: Coupled cluster CC2 energy : -108.6111536829447317 Iter. 2: Coupled cluster CC2 energy : -108.6121184400233375 Iter. 3: Coupled cluster CC2 energy : -108.6121698949615535 Iter. 4: Coupled cluster CC2 energy : -108.6121641791149557 Iter. 5: Coupled cluster CC2 energy : -108.6121640785879663 Iter. 6: Coupled cluster CC2 energy : -108.6121641101637749 Iter. 7: Coupled cluster CC2 energy : -108.6121641108268676 CC2 energy converged to within 0.10D-07 is -108.612164110827 Final 2-norm of the CC vector function: 9.52144957D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.3737804655 Total MP2 energy: -108.6111599260 Total CC2 energy: -108.6121641108 +--------------------------------------------+ ! 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: 1001 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9235374420 25.1307321672 2 0.9799049520 26.6645701378 3 1.1028017128 30.0087611133 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.688626668802328 @@ 1 2 -107.632259158838394 @@ 1 3 -107.509362398067680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1511 % Double Excitation Contribution : 2.8489 % ||T1||/||T2|| : 5.8396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.306709 | | 5 5 | 1 1 | 15 | | 0.903423 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.037962 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.037262 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.041535 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.060696 | | 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.034261 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.060696 | | 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.034261 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.040108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.197131 Printed all double excitations greater than 0.033757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0222 % Double Excitation Contribution : 3.9778 % ||T1||/||T2|| : 4.9132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.906168 | | 5 5 | 1 1 | 15 | | -0.333068 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.045148 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.056385 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.056385 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.077520 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.077520 | | 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.040026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195982 Printed all double excitations greater than 0.039889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4300 % Double Excitation Contribution : 3.5700 % ||T1||/||T2|| : 5.1972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.934814 | | 2 2 | 1 1 | 11 | | -0.206781 | | 3 3 | 1 1 | 13 | | -0.206781 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | -0.039715 | | 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | -0.039715 | | 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.068800 | | 1 6 5 2 | 2 2 1 1 | 20 14 | 624 | -0.038994 | | 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.068800 | | 1 7 5 3 | 2 2 1 1 | 20 17 | 627 | -0.038994 | | 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.040744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196398 Printed all double excitations greater than 0.037789 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8281335311 22.5346596929 2 0.9598405723 26.1185905939 3 1.0145278265 27.6067064773 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.784030579690452 @@ 1 2 -107.652323538500511 @@ 1 3 -107.597636284374957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5363 % Double Excitation Contribution (+/-): 0.1300 % / 0.3337 % ||T1||/||T2|| : 14.6512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.489556 | | 1 1 | 2 2 | 7 | | -0.235046 | | 5 5 | 1 1 | 15 | | 0.828537 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.018727 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.018727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199536 Printed all double excitations greater than 0.013619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7351 % Double Excitation Contribution (+/-): 0.3989 % / 0.8660 % ||T1||/||T2|| : 8.8352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.849051 | | 1 1 | 2 2 | 7 | | 0.284216 | | 5 5 | 1 1 | 15 | | -0.392009 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.027221 | | 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.027221 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.026414 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.026414 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.035954 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.035954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7354 % Double Excitation Contribution (+/-): 0.4586 % / 0.8061 % ||T1||/||T2|| : 8.8360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.755683 | | 2 2 | 1 1 | 11 | | 0.356609 | | 3 3 | 1 1 | 13 | | 0.356609 | | 5 5 | 1 1 | 15 | | 0.352744 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 271 | -0.023086 | | 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 363 | -0.023086 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.023502 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.026865 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.023502 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.026865 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.030174 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.030174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022491 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6372945670 17.3416673171 2 0.9527991765 25.9269844661 3 1.1426779583 31.0938489520 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.974869543843781 @@ 2 2 -107.659364934346584 @@ 2 3 -107.469486152509191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5827 % Double Excitation Contribution : 3.4173 % ||T1||/||T2|| : 5.3163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.973507 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.095261 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.040627 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.073993 | | 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.039080 | | 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.044382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196553 Printed all double excitations greater than 0.036972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1051 % Double Excitation Contribution : 2.8949 % ||T1||/||T2|| : 5.7917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.980132 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.050173 | | 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.035787 | | 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.041484 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.064563 | | 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.035658 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.065487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197084 Printed all double excitations greater than 0.034029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7507 % Double Excitation Contribution : 2.2493 % ||T1||/||T2|| : 6.5924 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 | 5 | | 0.981617 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.044891 | | 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.045031 | | 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.048600 | | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.057460 | | 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.034217 | | 6 5 1 1 | 1 5 2 2 | 4 11 | 505 | -0.032410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197738 Printed all double excitations greater than 0.029995 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5292849281 14.4025755354 2 0.9245624115 25.1586230062 3 1.1158156479 30.3628883015 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.082879182713270 @@ 2 2 -107.687601699298810 @@ 2 3 -107.496348462961990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2503 % Double Excitation Contribution (+/-): 0.1930 % / 0.5566 % ||T1||/||T2|| : 11.5063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.982972 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.023437 | | 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.017449 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.023561 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.033570 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.018412 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1573 % Double Excitation Contribution (+/-): 0.2422 % / 0.6004 % ||T1||/||T2|| : 10.8477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.985144 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.023949 | | 8 1 5 3 | 1 4 1 1 | 7 9 | (+) 323 | -0.021200 | | 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.019845 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.031411 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.031649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4165 % Double Excitation Contribution (+/-): 0.1356 % / 0.4479 % ||T1||/||T2|| : 13.0525 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 | 5 | | 0.977905 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | (+) 93 | -0.016774 | | 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | 0.022074 | | 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.021819 | | 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | -0.015901 | | 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | 0.021631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.015278 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6372945670 17.3416673171 2 0.9527991765 25.9269844661 3 1.1426779583 31.0938489520 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.974869543843781 @@ 3 2 -107.659364934346584 @@ 3 3 -107.469486152509191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5827 % Double Excitation Contribution : 3.4173 % ||T1||/||T2|| : 5.3163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.973507 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.073993 | | 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.039080 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.095261 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.040627 | | 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.044382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196553 Printed all double excitations greater than 0.036972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1051 % Double Excitation Contribution : 2.8949 % ||T1||/||T2|| : 5.7917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.980132 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.050173 | | 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.035658 | | 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.041484 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.065487 | | 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.035787 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.064563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197084 Printed all double excitations greater than 0.034029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7507 % Double Excitation Contribution : 2.2493 % ||T1||/||T2|| : 6.5924 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 | 6 | | 0.981617 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.048600 | | 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.044891 | | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.057460 | | 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.045031 | | 5 5 3 1 | 2 6 1 2 | 9 12 | 525 | -0.032410 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.034217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197738 Printed all double excitations greater than 0.029995 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5292849281 14.4025755354 2 0.9245624115 25.1586230062 3 1.1158156479 30.3628883015 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.082879182713270 @@ 3 2 -107.687601699298810 @@ 3 3 -107.496348462961990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2503 % Double Excitation Contribution (+/-): 0.1930 % / 0.5566 % ||T1||/||T2|| : 11.5063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.982972 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.033570 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.018412 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.023437 | | 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.017449 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020865 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.023561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1573 % Double Excitation Contribution (+/-): 0.2422 % / 0.6004 % ||T1||/||T2|| : 10.8477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.985144 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | -0.023949 | | 4 1 1 2 | 1 2 2 1 | 2 6 | (+) 297 | -0.021200 | | 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.019845 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.031649 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.031411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4165 % Double Excitation Contribution (+/-): 0.1356 % / 0.4479 % ||T1||/||T2|| : 13.0525 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 | 6 | | 0.977905 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | -0.015901 | | 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | 0.022074 | | 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | 0.021631 | | 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.021819 | | 4 1 1 2 | 1 5 1 1 | 1 9 | (+) 317 | 0.016774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.015278 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.365 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1107739211 30.2256959376 2 1.1143873526 30.3240224108 3 1.7894443504 48.6932577407 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.501390189721263 @@ 4 2 -107.497776758210946 @@ 4 3 -106.822719760441601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.2257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0977 % Double Excitation Contribution : 1.9023 % ||T1||/||T2|| : 7.1810 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 | 5 | | 0.700341 | | 3 2 | 1 1 | 3 | | 0.700341 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | -0.030444 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.030444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198089 Printed all double excitations greater than 0.027585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.3240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2147 % Double Excitation Contribution : 1.7853 % ||T1||/||T2|| : 7.4171 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 | 5 | | -0.700766 | | 3 2 | 1 1 | 3 | | 0.700766 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008258 | | 3 2 1 1 | 1 1 2 1 | 3 1 | 3 | 0.006146 | | 3 2 1 1 | 2 1 2 1 | 4 1 | 4 | 0.008044 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 14 | 0.008258 | | 3 2 1 1 | 1 1 1 2 | 1 3 | 27 | -0.006146 | | 3 2 1 1 | 2 1 2 2 | 4 3 | 30 | 0.006376 | | 3 2 1 1 | 1 2 1 2 | 1 4 | 40 | -0.008044 | | 3 2 1 1 | 1 2 2 2 | 3 4 | 42 | -0.006376 | | 4 2 2 1 | 1 1 1 1 | 5 1 | 5 | 0.006242 | | 1 2 3 1 | 2 1 1 1 | 7 1 | 7 | -0.018190 | | 1 2 3 1 | 5 1 1 1 | 10 1 | 10 | 0.018190 | | 1 2 3 1 | 1 1 1 2 | 6 3 | 32 | -0.009255 | | 1 2 3 1 | 2 1 1 2 | 7 3 | 33 | -0.007015 | | 1 2 3 1 | 5 1 1 2 | 10 3 | 36 | 0.007015 | | 1 2 3 1 | 1 2 1 2 | 6 4 | 45 | -0.005789 | | 7 2 5 1 | 1 1 1 1 | 11 1 | 11 | 0.018066 | | 7 2 5 1 | 2 1 1 1 | 12 1 | 12 | -0.008478 | | 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.019424 | | 7 2 5 1 | 2 1 1 2 | 12 3 | 38 | -0.006224 | | 3 1 1 2 | 1 1 1 1 | 1 5 | 53 | -0.018190 | | 3 1 1 2 | 1 1 2 1 | 3 5 | 55 | -0.007015 | | 3 1 1 2 | 1 2 1 1 | 1 6 | 66 | -0.006242 | | 3 1 1 2 | 1 3 2 1 | 3 7 | 81 | 0.009255 | | 3 1 1 2 | 2 3 2 1 | 4 7 | 82 | 0.005789 | | 3 1 1 2 | 1 4 1 1 | 1 8 | 92 | -0.018190 | | 3 1 1 2 | 1 4 2 1 | 3 8 | 94 | -0.007015 | | 4 1 2 2 | 1 1 1 1 | 5 5 | 57 | -0.005633 | | 4 1 2 2 | 1 4 1 1 | 5 8 | 96 | -0.005633 | | 1 1 3 2 | 1 1 1 1 | 6 5 | 58 | -0.012444 | | 1 1 3 2 | 2 2 1 1 | 7 6 | 72 | -0.005633 | | 1 1 3 2 | 5 2 1 1 | 10 6 | 75 | 0.005633 | | 1 1 3 2 | 2 3 1 1 | 7 7 | 85 | -0.012444 | | 1 1 3 2 | 5 3 1 1 | 10 7 | 88 | 0.012444 | | 1 1 3 2 | 1 4 1 1 | 6 8 | 97 | -0.012444 | | 7 1 5 2 | 1 3 1 1 | 11 7 | 89 | 0.021077 | | 3 6 1 5 | 1 1 1 1 | 1 11 | 131 | -0.018066 | | 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.019424 | | 3 6 1 5 | 1 2 1 1 | 1 12 | 144 | 0.008478 | | 3 6 1 5 | 1 2 2 1 | 3 12 | 146 | 0.006224 | | 1 6 3 5 | 1 1 1 1 | 6 11 | 136 | -0.021077 | | 4 1 1 1 | 1 2 1 2 | 1 7 | 212 | -0.010135 | | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | -0.025998 | | 4 1 1 1 | 1 4 1 2 | 1 9 | 226 | -0.007094 | | 4 1 1 1 | 1 4 2 2 | 2 9 | 227 | -0.007385 | | 3 1 2 1 | 2 2 1 1 | 4 2 | 180 | -0.010135 | | 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | 0.015803 | | 3 1 2 1 | 1 3 1 2 | 3 8 | 221 | -0.005686 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | -0.025998 | | 2 1 3 1 | 2 2 1 1 | 6 2 | 182 | 0.010135 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 216 | -0.015340 | | 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.018615 | | 8 1 5 1 | 1 1 1 2 | 7 6 | 211 | -0.006961 | | 8 1 5 1 | 1 3 1 2 | 7 8 | 225 | -0.009708 | | 2 2 3 2 | 1 2 1 1 | 5 12 | 251 | 0.006961 | | 2 2 3 2 | 2 2 1 1 | 6 12 | 252 | -0.010135 | | 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.015803 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.025998 | | 3 3 2 3 | 1 1 1 1 | 3 13 | 256 | 0.015340 | | 3 3 2 3 | 1 2 1 1 | 3 14 | 263 | 0.005686 | | 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.018615 | | 2 3 3 3 | 1 2 1 1 | 5 14 | 265 | 0.009708 | | 2 3 3 3 | 2 2 1 1 | 6 14 | 266 | 0.007094 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.025998 | | 8 3 5 3 | 1 2 1 1 | 7 14 | 267 | -0.007385 | | 2 5 3 5 | 1 5 1 1 | 5 19 | 300 | -0.007385 | | 8 5 5 5 | 1 5 1 1 | 7 19 | 302 | 0.007385 | | 5 6 3 1 | 1 1 1 2 | 8 4 | 362 | -0.007308 | | 3 6 5 1 | 1 1 1 1 | 14 1 | 323 | -0.006791 | | 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.017528 | | 3 6 5 1 | 1 2 1 2 | 14 5 | 383 | 0.006207 | | 7 5 1 2 | 1 3 2 1 | 4 9 | 433 | 0.007308 | | 3 5 5 2 | 1 1 1 1 | 14 7 | 413 | -0.006859 | | 3 5 5 2 | 1 2 1 1 | 14 8 | 428 | -0.006744 | | 3 5 5 2 | 1 4 1 1 | 14 10 | 458 | 0.005375 | | 3 5 5 2 | 1 5 1 1 | 14 11 | 473 | -0.006859 | | 7 2 1 5 | 1 1 1 1 | 1 14 | 505 | 0.006791 | | 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.017528 | | 7 2 1 5 | 2 1 2 1 | 5 14 | 509 | -0.006207 | | 8 2 2 5 | 1 1 1 1 | 7 14 | 511 | 0.006744 | | 5 2 3 5 | 2 1 1 1 | 9 14 | 513 | -0.005375 | | 5 2 3 5 | 3 1 1 1 | 10 14 | 514 | -0.006859 | | 5 2 3 5 | 6 1 1 1 | 13 14 | 517 | 0.006859 | | 3 2 5 5 | 2 1 1 1 | 15 14 | 519 | 0.007832 | | 3 2 5 5 | 1 2 1 1 | 14 15 | 533 | -0.007832 | | 8 5 1 1 | 1 2 2 2 | 2 8 | 599 | 0.007099 | | 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | -0.021825 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 617 | 0.014091 | | 7 5 2 1 | 1 2 1 2 | 3 8 | 600 | -0.006514 | | 7 5 2 1 | 3 3 1 2 | 5 9 | 611 | 0.006340 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.023851 | | 7 5 2 1 | 3 4 1 2 | 5 10 | 620 | 0.014091 | | 6 5 3 1 | 3 6 1 1 | 8 6 | 587 | 0.006925 | | 6 5 3 1 | 1 1 1 2 | 6 7 | 594 | -0.007662 | | 6 5 3 1 | 3 4 1 2 | 8 10 | 623 | 0.008858 | | 6 5 3 1 | 1 6 1 2 | 6 12 | 639 | -0.006057 | | 6 5 3 1 | 2 6 1 2 | 7 12 | 640 | 0.005805 | | 4 5 5 1 | 1 6 1 1 | 9 6 | 588 | -0.005643 | | 4 5 5 1 | 1 1 1 2 | 9 7 | 597 | -0.005636 | | 4 5 5 1 | 1 2 1 2 | 9 8 | 606 | 0.006962 | | 4 5 5 1 | 1 6 1 2 | 9 12 | 642 | -0.006310 | | 8 6 1 2 | 1 1 1 1 | 1 13 | 643 | 0.006096 | | 7 6 2 2 | 3 2 1 1 | 5 14 | 656 | -0.006925 | | 7 6 2 2 | 1 3 1 1 | 3 15 | 663 | 0.005636 | | 6 6 3 2 | 1 2 1 1 | 6 14 | 657 | 0.005643 | | 6 6 3 2 | 1 3 1 1 | 6 15 | 666 | 0.007662 | | 6 6 3 2 | 3 3 1 1 | 8 15 | 668 | -0.007099 | | 4 6 5 2 | 1 3 1 1 | 9 15 | 669 | 0.006514 | | 8 7 1 3 | 1 2 2 1 | 2 17 | 680 | -0.006340 | | 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | 0.021825 | | 8 7 1 3 | 1 3 2 1 | 2 18 | 689 | -0.014091 | | 7 7 2 3 | 3 3 1 1 | 5 18 | 692 | -0.008858 | | 6 7 3 3 | 1 1 1 1 | 6 16 | 675 | -0.006962 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | 0.023851 | | 6 7 3 3 | 3 2 1 1 | 8 17 | 686 | -0.014091 | | 7 1 2 5 | 1 2 1 1 | 3 20 | 708 | 0.006310 | | 7 1 2 5 | 2 2 1 1 | 4 20 | 709 | -0.006096 | | 6 1 3 5 | 1 2 1 1 | 6 20 | 711 | 0.006057 | | 6 1 3 5 | 2 2 1 1 | 7 20 | 712 | -0.005805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.005345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.6933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5617 % Double Excitation Contribution : 6.4383 % ||T1||/||T2|| : 3.8121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.965405 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.196530 | | 8 1 1 5 | 1 5 2 1 | 2 23 | 734 | 0.060902 | | 6 1 3 5 | 3 4 1 1 | 8 22 | 731 | 0.060902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.193455 Printed all double excitations greater than 0.050748 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0867092051 29.5708617047 2 1.1155472290 30.3555842539 3 1.7766010316 48.3437732599 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.525454905718917 @@ 4 2 -107.496616881782302 @@ 4 3 -106.835563079180403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.5709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5002 % Double Excitation Contribution (+/-): 0.1084 % / 0.3914 % ||T1||/||T2|| : 14.1095 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 | 5 | | 0.705284 | | 3 2 | 1 1 | 3 | | 0.705284 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004130 | | 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | -0.003086 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004032 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004130 | | 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | 0.003086 | | 3 2 1 1 | 2 1 1 2 | 2 3 | (+) 28 | -0.003559 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.003173 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (+) 40 | 0.003559 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004032 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.003173 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.004492 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.007052 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005219 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.009033 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.004556 | | 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.003522 | | 1 2 3 1 | 1 2 1 2 | 6 4 | (-) 45 | -0.002890 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.005612 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.008988 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.004220 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.009561 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.003106 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005219 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.009033 | | 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.003522 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.004492 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.004556 | | 3 1 1 2 | 2 3 2 1 | 4 7 | (-) 82 | 0.002890 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.007052 | | 4 1 2 2 | 1 4 1 1 | 5 8 | (+) 96 | -0.003457 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | -0.004264 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.006199 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | 0.004264 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | -0.008512 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.006199 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.005536 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.007211 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.010412 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.005612 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.008988 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.009561 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.004220 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.003106 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.005536 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.007211 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.010412 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004024 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.005063 | | 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.003458 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.012154 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.003539 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.003688 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.007082 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.007840 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.003123 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.010659 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005680 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 216 | -0.003015 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.007600 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.005880 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.009221 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (+) 211 | -0.003107 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.003476 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.003936 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.004834 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005680 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (+) 251 | -0.003107 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.003476 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004024 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.005063 | | 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.003458 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.007082 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.007840 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.012154 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (+) 256 | -0.003015 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.007600 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.003123 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.005880 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.009221 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.003936 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.004834 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.003539 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.010659 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.003688 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.003618 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.003375 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.008640 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.003075 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.003618 | | 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.003426 | | 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.002959 | | 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.002972 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.003375 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.008640 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.003075 | | 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.002959 | | 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.002972 | | 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.003426 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.003908 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.003908 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.003510 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.009403 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.005736 | | 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.003202 | | 7 5 2 1 | 3 3 1 2 | 5 9 | (-) 611 | -0.003151 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.011819 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.007007 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.003427 | | 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | -0.004393 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.008035 | | 4 5 5 1 | 1 2 1 2 | 9 8 | (-) 606 | -0.003470 | | 4 5 5 1 | 1 6 1 2 | 9 12 | (-) 642 | 0.003167 | | 8 6 1 2 | 1 1 1 1 | 1 13 | (-) 643 | -0.003058 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.003427 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.003510 | | 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | 0.003202 | | 8 7 1 3 | 1 2 2 1 | 2 17 | (-) 680 | -0.003151 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.009403 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | -0.005736 | | 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | -0.004393 | | 6 7 3 3 | 1 1 1 1 | 6 16 | (-) 675 | -0.003470 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.008035 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.011819 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.007007 | | 7 1 2 5 | 1 2 1 1 | 3 20 | (-) 708 | 0.003167 | | 7 1 2 5 | 2 2 1 1 | 4 20 | (-) 709 | -0.003058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.199500 Printed all double excitations greater than 0.002828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.3556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4394 % Double Excitation Contribution (+/-): 0.1107 % / 0.4499 % ||T1||/||T2|| : 13.3188 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 | 5 | | -0.705122 | | 3 2 | 1 1 | 3 | | 0.705122 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.009699 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004154 | | 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | -0.004397 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004048 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | 0.004154 | | 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | -0.006186 | | 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | -0.004397 | | 3 2 1 1 | 2 1 1 2 | 2 3 | (+) 28 | -0.003588 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.003209 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (+) 40 | -0.003588 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | -0.004048 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | -0.003209 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.004578 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.007107 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.004054 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.007107 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.004644 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.005675 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.009094 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.004267 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.009782 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.003133 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | -0.004054 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | -0.007107 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.004578 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | -0.004644 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | -0.007107 | | 4 1 2 2 | 1 2 1 1 | 5 6 | (-) 70 | -0.004073 | | 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.004757 | | 4 1 2 2 | 1 3 1 1 | 5 7 | (-) 83 | -0.005038 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | -0.004299 | | 1 1 3 2 | 1 2 1 1 | 6 6 | (-) 71 | -0.005038 | | 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | -0.004254 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.004299 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004299 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.004299 | | 1 1 3 2 | 1 5 1 1 | 6 9 | (+) 110 | -0.003658 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.005645 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.007334 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.010610 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | -0.005675 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | -0.009094 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | -0.009782 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | 0.004267 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | 0.003133 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.005645 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.007334 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.010610 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004054 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.005101 | | 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.003476 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.014602 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.003571 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.003717 | | 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | -0.005101 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.007189 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.007956 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.003151 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.011572 | | 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | 0.005101 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005736 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 216 | -0.003064 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.007722 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.005976 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.009372 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (+) 211 | -0.003135 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.003504 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.003979 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.004886 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005736 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (+) 251 | 0.003135 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | -0.003504 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | 0.004054 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | 0.005101 | | 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | 0.003476 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.007189 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.007956 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.014602 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (+) 256 | 0.003064 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | -0.007722 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | -0.003151 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | -0.005976 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | 0.009372 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | 0.003979 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.004886 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | -0.003571 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.011572 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | 0.003717 | | 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | -0.003717 | | 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | 0.003717 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.003678 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | -0.003418 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.008827 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | 0.003125 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.003678 | | 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | -0.003009 | | 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | 0.002998 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.003418 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.008827 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.003125 | | 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.003009 | | 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.002998 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.003942 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | -0.003942 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.003575 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.009550 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.005803 | | 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.003276 | | 7 5 2 1 | 3 3 1 2 | 5 9 | (-) 611 | -0.003189 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.013437 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.008376 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.003486 | | 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | -0.004456 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.009169 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.005287 | | 4 5 5 1 | 1 2 1 2 | 9 8 | (-) 606 | -0.003503 | | 4 5 5 1 | 1 6 1 2 | 9 12 | (-) 642 | 0.003637 | | 8 6 1 2 | 1 1 1 1 | 1 13 | (-) 643 | -0.003604 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.003486 | | 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | -0.005287 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.003575 | | 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.003276 | | 8 7 1 3 | 1 2 2 1 | 2 17 | (-) 680 | 0.003189 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.009550 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005803 | | 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.004456 | | 6 7 3 3 | 1 1 1 1 | 6 16 | (-) 675 | 0.003503 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.009169 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.013437 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.008376 | | 7 1 2 5 | 1 2 1 1 | 3 20 | (-) 708 | -0.003637 | | 7 1 2 5 | 2 2 1 1 | 4 20 | (-) 709 | 0.003604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.002995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.3438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2049 % Double Excitation Contribution (+/-): 0.2149 % / 0.5802 % ||T1||/||T2|| : 11.1698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.992194 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 63 | 0.021378 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 140 | 0.021378 | | 8 1 1 5 | 1 5 2 1 | 2 23 | (-) 734 | 0.030139 | | 6 1 3 5 | 3 4 1 1 | 8 22 | (-) 731 | 0.030139 | | 6 1 3 5 | 1 5 1 1 | 6 23 | (-) 738 | -0.019388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199203 Printed all double excitations greater than 0.017834 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7107836805 19.3414078197 2 0.8528508007 23.2072508121 3 0.8958088097 24.3761976997 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.901380430347203 @@ 5 2 -107.759313310110954 @@ 5 3 -107.716355301118213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2001 % Double Excitation Contribution : 1.7999 % ||T1||/||T2|| : 7.3863 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 | 13 | | 0.693569 | | 7 3 | 1 1 | 16 | | -0.693569 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.036460 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.036460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4326 % Double Excitation Contribution : 2.5674 % ||T1||/||T2|| : 6.1603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 20 | | -0.201484 | | 5 1 | 1 2 | 7 | | 0.631667 | | 6 2 | 1 1 | 13 | | -0.512015 | | 7 3 | 1 1 | 16 | | -0.512015 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.039513 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.032188 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.032188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.197416 Printed all double excitations greater than 0.032046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9939 % Double Excitation Contribution : 3.0061 % ||T1||/||T2|| : 5.6803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.251683 | | 5 1 | 1 2 | 7 | | 0.703652 | | 6 2 | 1 1 | 13 | | 0.428201 | | 7 3 | 1 1 | 16 | | 0.428201 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.039925 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.047556 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.060937 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.060937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.196971 Printed all double excitations greater than 0.034676 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6194514041 16.8561301557 2 0.6619076489 18.0114233458 3 0.8137011998 22.1419359786 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.992712706750169 @@ 5 2 -107.950256461924738 @@ 5 3 -107.798462911072974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6064 % Double Excitation Contribution (+/-): 0.1221 % / 0.2716 % ||T1||/||T2|| : 15.9078 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 | 13 | | 0.686485 | | 7 3 | 1 1 | 16 | | 0.686485 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.002601 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003090 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.002601 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003129 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003129 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003090 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004514 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.002824 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.004345 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003725 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004333 | | 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.002955 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003553 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004245 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004080 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.006283 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.005156 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.007820 | | 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | -0.002776 | | 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | 0.002983 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.002709 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.002959 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012045 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009970 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003678 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.002909 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003458 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006570 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003942 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004514 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004333 | | 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.002955 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005156 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.007820 | | 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | -0.002776 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.002709 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.002959 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.006095 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009970 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.007912 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.002824 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012045 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.004345 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003725 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003553 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004245 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004080 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006283 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.007947 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.002909 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004348 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003458 | | 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.002983 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003678 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.002931 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004496 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.003235 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004496 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006570 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003942 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.003235 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004547 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003896 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003382 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003797 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.002516 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005581 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005581 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009190 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.002550 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009190 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005107 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003492 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.002742 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003219 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002991 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003572 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003109 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003556 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002526 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.002560 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003738 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004901 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.007602 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003931 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.006477 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.004703 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.002882 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.007602 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002526 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003449 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007384 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003789 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004547 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003896 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003382 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003797 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009190 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.002516 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005581 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009190 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.002550 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005107 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003492 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.002742 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003219 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002991 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005581 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003572 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003556 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007602 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002526 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.006477 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.004703 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.002882 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.002560 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003931 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003738 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004901 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.007602 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003109 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002526 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007384 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003449 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003789 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004333 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004333 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.006095 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004348 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.007912 | | 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.002931 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.007947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199606 Printed all double excitations greater than 0.002510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5827 % Double Excitation Contribution (+/-): 0.1085 % / 0.3087 % ||T1||/||T2|| : 15.4487 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 | 13 | | -0.692719 | | 7 3 | 1 1 | 16 | | 0.692719 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.002606 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003178 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.002606 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003178 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004629 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.009534 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.006424 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.004120 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004581 | | 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | 0.002924 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003847 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004271 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004373 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006156 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.005724 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.008269 | | 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | 0.002773 | | 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003405 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | -0.002749 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.003101 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012383 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.007840 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003756 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.009333 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.004955 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.005764 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.004440 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004629 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004581 | | 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.002924 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005724 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.008269 | | 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | -0.002773 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.002749 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003101 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.009155 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.007840 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003936 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.009534 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012383 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003355 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.006424 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004120 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003847 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004271 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004373 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006156 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003628 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.009333 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003855 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.004955 | | 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003405 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003756 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003355 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004402 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.002903 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004402 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005764 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004440 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.002903 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004650 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.003979 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003518 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.003829 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.002703 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.005521 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.009274 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.002620 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.006043 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005289 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003619 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.002880 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003374 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.003044 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.003606 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.003070 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003542 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.002790 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.004499 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003882 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.005183 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003443 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.007300 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.003396 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003673 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.006280 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.005843 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003675 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.002831 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002588 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003439 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003604 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.003711 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004650 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003979 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003518 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003829 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.006043 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.002703 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005521 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009274 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.002620 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005289 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003619 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.002880 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003374 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003044 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.003396 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003606 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (+) 764 | -0.002676 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003542 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.004499 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007300 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.002588 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003604 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.006280 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.005843 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003675 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.002831 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.002790 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003673 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003882 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005183 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003070 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003443 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003439 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003711 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004409 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.005029 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.002775 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.003009 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003321 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.004351 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004409 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.005029 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.002775 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.003009 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009155 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003855 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003936 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003321 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.004351 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199582 Printed all double excitations greater than 0.002584 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3627 % Double Excitation Contribution (+/-): 0.1831 % / 0.4542 % ||T1||/||T2|| : 12.4867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.361974 | | 5 1 | 1 2 | 7 | | 0.898558 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.016127 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.024289 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.024289 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | 0.017355 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | 0.017355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.015966 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5628704276 15.3164834659 2 0.9778661449 26.6090913751 3 1.0722475917 29.1773411854 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.049293683226438 @@ 6 2 -107.634297965916730 @@ 6 3 -107.539916519148619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9245 % Double Excitation Contribution : 3.0755 % ||T1||/||T2|| : 5.6138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.973754 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.036963 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.088210 | | 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.038743 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.067578 | | 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.036863 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.042188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196900 Printed all double excitations greater than 0.035074 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0279 % Double Excitation Contribution : 2.9721 % ||T1||/||T2|| : 5.7137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.981259 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.035762 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.067817 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.067398 | | 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.036362 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.038228 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.054726 | | 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.035841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197006 Printed all double excitations greater than 0.034479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0351 % Double Excitation Contribution : 2.9649 % ||T1||/||T2|| : 5.7208 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 | 7 | | 0.982094 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 3 1 1 | 23 7 | 161 | -0.035370 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.057090 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.055238 | | 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.050031 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.066522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197013 Printed all double excitations greater than 0.034438 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4984925903 13.5646734004 2 0.9609341152 26.1483474098 3 1.0572808951 28.7700766535 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.113671520530232 @@ 6 2 -107.651229995602350 @@ 6 3 -107.554883215759801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2593 % Double Excitation Contribution (+/-): 0.2070 % / 0.5337 % ||T1||/||T2|| : 11.5761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.982183 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.021910 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.032388 | | 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.017922 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.020121 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.021874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199258 Printed all double excitations greater than 0.017213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1710 % Double Excitation Contribution (+/-): 0.2307 % / 0.5983 % ||T1||/||T2|| : 10.9375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.978746 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 5 1 1 | 14 9 | (+) 198 | 0.022422 | | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.032301 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.025055 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.031961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0965 % Double Excitation Contribution (+/-): 0.2424 % / 0.6611 % ||T1||/||T2|| : 10.4728 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 | 7 | | 0.982165 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.028212 | | 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.029172 | | 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | 0.024688 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.023477 | | 8 3 2 2 | 1 2 1 1 | 7 4 | (+) 651 | 0.023771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019011 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5628704276 15.3164834659 2 0.9778661449 26.6090913751 3 1.0722475917 29.1773411854 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.049293683226438 @@ 7 2 -107.634297965916730 @@ 7 3 -107.539916519148633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9245 % Double Excitation Contribution : 3.0755 % ||T1||/||T2|| : 5.6138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.973754 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.036963 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.067578 | | 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.038743 | | 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.036863 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.088210 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.042188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196900 Printed all double excitations greater than 0.035074 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0279 % Double Excitation Contribution : 2.9721 % ||T1||/||T2|| : 5.7137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.981259 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.036362 | | 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.035762 | | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.067398 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.067817 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.038228 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.054726 | | 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.035841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197006 Printed all double excitations greater than 0.034479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0351 % Double Excitation Contribution : 2.9649 % ||T1||/||T2|| : 5.7208 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 | 8 | | 0.982094 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 2 4 1 1 | 17 9 | 201 | -0.035370 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.057090 | | 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.050031 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.055238 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.066522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197013 Printed all double excitations greater than 0.034438 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4984925903 13.5646734004 2 0.9609341152 26.1483474098 3 1.0572808951 28.7700766535 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.113671520530232 @@ 7 2 -107.651229995602350 @@ 7 3 -107.554883215759787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2593 % Double Excitation Contribution (+/-): 0.2070 % / 0.5337 % ||T1||/||T2|| : 11.5761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.982183 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.021874 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.032388 | | 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.017922 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.021910 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.020121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199258 Printed all double excitations greater than 0.017213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1710 % Double Excitation Contribution (+/-): 0.2307 % / 0.5983 % ||T1||/||T2|| : 10.9375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.978746 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.025055 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.031961 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (+) 159 | 0.022422 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.032301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0965 % Double Excitation Contribution (+/-): 0.2424 % / 0.6611 % ||T1||/||T2|| : 10.4728 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 | 8 | | 0.982165 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.028212 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (+) 555 | -0.023771 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | 0.024688 | | 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.029172 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.023477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019011 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6994894723 19.0340767829 2 0.7107842395 19.3414230317 3 1.4630948385 39.8128357851 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.912674638479899 @@ 8 2 -107.901379871316934 @@ 8 3 -107.149069272363064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5423 % Double Excitation Contribution : 1.4577 % ||T1||/||T2|| : 8.2220 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 | 6 | | 0.692754 | | 7 2 | 1 1 | 3 | | -0.692752 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.005126 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.006300 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.005126 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.006300 | | 6 3 2 2 | 2 1 1 1 | 14 3 | 60 | 0.004973 | | 7 3 3 2 | 1 1 1 1 | 16 3 | 62 | -0.004973 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.010116 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.006083 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.011193 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.015840 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.008761 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.007696 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.008503 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.006306 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.009819 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.009819 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.007696 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.008503 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.010116 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.006083 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.015839 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.011194 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.008761 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.006306 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.005725 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008758 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.005725 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008759 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009465 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.008125 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.007290 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.007907 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.019245 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.011909 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.019245 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011032 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.007510 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.006255 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.011909 | | 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.005397 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.008828 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.005118 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.006688 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.006688 | | 5 1 2 3 | 6 2 1 1 | 12 7 | 263 | 0.005013 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.008828 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.015527 | | 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | -0.004863 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.015527 | | 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | 0.004863 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.005118 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.007685 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009465 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.008125 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.007290 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.007907 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.011909 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.011909 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.019244 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.019244 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011032 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.007510 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.006255 | | 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.005397 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.008827 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.005118 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.008827 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.006688 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.006688 | | 5 1 3 2 | 3 4 1 1 | 10 8 | 471 | -0.005013 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.015527 | | 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | -0.004863 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.005118 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.015527 | | 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | -0.004863 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.007685 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.017235 | | 8 1 1 1 | 1 1 2 2 | 2 6 | 598 | 0.005430 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.013496 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.015006 | | 7 1 2 1 | 3 5 1 1 | 5 5 | 592 | 0.005075 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.006083 | | 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.006281 | | 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.008355 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.008761 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.008850 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.012503 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.011887 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008959 | | 6 1 3 1 | 1 5 1 1 | 6 5 | 593 | 0.004885 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.010116 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.023376 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.011004 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.018874 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.013616 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.006358 | | 8 2 1 2 | 1 2 2 1 | 2 12 | 652 | -0.005075 | | 7 2 2 2 | 1 2 1 1 | 3 12 | 653 | -0.004885 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.010116 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.017235 | | 6 2 3 2 | 3 2 1 1 | 8 12 | 658 | -0.005429 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.006083 | | 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.006281 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.008761 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.018874 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.006358 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.023376 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.011005 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.013495 | | 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.008355 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.008850 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.012503 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008959 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.015006 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.013616 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.011887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.004829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2001 % Double Excitation Contribution : 1.7999 % ||T1||/||T2|| : 7.3863 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 | 6 | | 0.693569 | | 7 2 | 1 1 | 3 | | 0.693570 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.036461 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.036459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4419 % Double Excitation Contribution : 3.5581 % ||T1||/||T2|| : 5.2062 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 | 7 | | -0.685871 | | 7 2 | 2 1 | 4 | | 0.686270 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.038447 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.038473 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.037815 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.042799 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.040720 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.040691 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.042773 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.037797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196410 Printed all double excitations greater than 0.037726 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6619090368 18.0114611112 2 0.6976360252 18.9836419209 3 1.4376023614 39.1191501981 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.950255074071535 @@ 8 2 -107.914528085610954 @@ 8 3 -107.174561749394044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5828 % Double Excitation Contribution (+/-): 0.1085 % / 0.3087 % ||T1||/||T2|| : 15.4492 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 | 6 | | 0.692713 | | 7 2 | 1 1 | 3 | | 0.692727 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.002606 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003178 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.002606 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003178 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004582 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005239 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.006482 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003967 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.003581 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004744 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003855 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004744 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003967 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004582 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.009156 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003936 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.006482 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005239 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003627 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.003581 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.002903 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004402 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.002903 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004401 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004650 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.003979 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003518 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.003830 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009274 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.002702 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.006043 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.002621 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005286 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.003618 | | 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.002879 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003374 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.003044 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.005519 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003607 | | 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003070 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003542 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.002589 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003605 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.003396 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.002789 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004499 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003882 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.005183 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003321 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003673 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.006281 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.005845 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003674 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.002831 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.007300 | | 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003439 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003711 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003442 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004650 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.003979 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003518 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.003830 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.002702 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.005519 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.006043 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.002621 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009274 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005287 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.003619 | | 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.002879 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003374 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.003044 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003606 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (+) 467 | 0.002677 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003542 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004499 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003442 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.003396 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.006282 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.005845 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003674 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.002831 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.002789 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003673 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003882 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.005183 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.007300 | | 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003070 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.002589 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003605 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003321 | | 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003439 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003711 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.005725 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.008269 | | 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.002772 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.006425 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.007342 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004628 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.002774 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.003008 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.002750 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.003101 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004119 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.004351 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003846 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004270 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004373 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006155 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005762 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004440 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004409 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.005029 | | 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.002925 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.011240 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.004206 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.008981 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005393 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003139 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004628 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004409 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.005029 | | 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.002925 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.005725 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.008269 | | 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.002772 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.002774 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.003008 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.002750 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.003101 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.004351 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.009155 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.008980 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003936 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003138 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.011240 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.004206 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.006426 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.004119 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003846 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004270 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004373 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006155 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004440 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003627 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.007342 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003855 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005393 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199582 Printed all double excitations greater than 0.002584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4364 % Double Excitation Contribution (+/-): 0.1349 % / 0.4287 % ||T1||/||T2|| : 13.2824 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 | 6 | | -0.695731 | | 7 2 | 1 1 | 3 | | 0.695731 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.017982 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.017982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199436 Printed all double excitations greater than 0.015015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9967 % Double Excitation Contribution (+/-): 0.1902 % / 0.8132 % ||T1||/||T2|| : 9.9331 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 | 7 | | 0.691076 | | 7 2 | 2 1 | 4 | | 0.691096 | +-----------------------------------------------------------------------------+ | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.020622 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.020615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020033 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster RSTAR energy : -108.6121641108268676 Iter. 1: Coupled cluster CCSD energy : -108.6212352655712721 Iter. 2: Coupled cluster CCSD energy : -108.6254715412610210 Iter. 3: Coupled cluster CCSD energy : -108.6254123816507615 Iter. 4: Coupled cluster CCSD energy : -108.6254715020343014 Iter. 5: Coupled cluster CCSD energy : -108.6254751305056487 Iter. 6: Coupled cluster CCSD energy : -108.6254754607061273 Iter. 7: Coupled cluster CCSD energy : -108.6254756841938445 Iter. 8: Coupled cluster CCSD energy : -108.6254756710061713 Iter. 9: Coupled cluster CCSD energy : -108.6254756684739675 CCSD energy converged to within 0.10D-07 is -108.625475668474 Final 2-norm of the CC vector function: 1.12395061D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.3737804655 Total RSTAR energy: -108.6121641108 Total CCSD energy: -108.6254756685 +--------------------------------------------+ ! 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: 1001 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 0.9166272839 24.9426971999 2 0.9777998392 26.6072871044 3 1.0936058661 29.7585293972 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.708848384559772 @@ 1 2 -107.647675829291899 @@ 1 3 -107.531869802357875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3352 % Double Excitation Contribution : 4.6648 % ||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 | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.348478 | | 5 5 | 1 1 | 15 | | 0.874791 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.052338 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.050929 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.051263 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.064602 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.064602 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.047362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.195279 Printed all double excitations greater than 0.043196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5819 % Double Excitation Contribution : 5.4181 % ||T1||/||T2|| : 4.1781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.883904 | | 5 5 | 1 1 | 15 | | -0.373389 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.059182 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.059230 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.059230 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.085946 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.085946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.194506 Printed all double excitations greater than 0.046554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2543 % Double Excitation Contribution : 5.7457 % ||T1||/||T2|| : 4.0502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.917825 | | 2 2 | 1 1 | 11 | | -0.218601 | | 3 3 | 1 1 | 13 | | -0.218601 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | -0.058980 | | 6 1 5 2 | 1 2 1 1 | 11 6 | 271 | 0.050415 | | 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | -0.058980 | | 7 1 5 3 | 1 2 1 1 | 11 7 | 363 | 0.050415 | | 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.078379 | | 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.078379 | | 6 6 1 1 | 2 1 2 2 | 5 4 | 710 | -0.049924 | | 7 7 1 1 | 2 1 2 2 | 5 4 | 830 | -0.049924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.194169 Printed all double excitations greater than 0.047940 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 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 0.8252070281 22.4550254931 2 0.9576320629 26.0584939945 3 1.0137258818 27.5848844540 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.800268640421706 @@ 1 2 -107.667843605605242 @@ 1 3 -107.611749786645191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2781 % Double Excitation Contribution (+/-): 0.1278 % / 0.5941 % ||T1||/||T2|| : 11.7271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.498305 | | 1 1 | 2 2 | 7 | | -0.237260 | | 5 5 | 1 1 | 15 | | 0.821456 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.021513 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.021513 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.020100 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.020100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5503 % Double Excitation Contribution (+/-): 0.3161 % / 1.1335 % ||T1||/||T2|| : 8.2451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.827847 | | 1 1 | 2 2 | 7 | | 0.349896 | | 5 5 | 1 1 | 15 | | -0.374577 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.028182 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.026093 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.026093 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.039270 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.039270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198545 Printed all double excitations greater than 0.024080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4785 % Double Excitation Contribution (+/-): 0.4218 % / 1.0998 % ||T1||/||T2|| : 8.0450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.225654 | | 1 1 | 2 2 | 7 | | 0.710093 | | 2 2 | 1 1 | 11 | | 0.376046 | | 3 3 | 1 1 | 13 | | 0.376046 | | 5 5 | 1 1 | 15 | | 0.373126 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.028599 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.028599 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.033270 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.033270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024670 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 0.6289125652 17.1135814462 2 0.9454224403 25.7262532635 3 1.1335240421 30.8447582203 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.996563103271924 @@ 2 2 -107.680053228182345 @@ 2 3 -107.491951626391739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1354 % Double Excitation Contribution : 5.8646 % ||T1||/||T2|| : 4.0064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.960931 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.142121 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.049822 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.090918 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.051528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194047 Printed all double excitations greater than 0.048434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4634 % Double Excitation Contribution : 4.5366 % ||T1||/||T2|| : 4.5873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.972369 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.067372 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.045701 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.073097 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.076984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195411 Printed all double excitations greater than 0.042598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2062 % Double Excitation Contribution : 3.7938 % ||T1||/||T2|| : 5.0358 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 | 5 | | 0.975167 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.046271 | | 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.058200 | | 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.062132 | | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.062613 | | 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.051420 | | 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.045035 | | 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.051803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196170 Printed all double excitations greater than 0.038955 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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 0.5262095904 14.3188913380 2 0.9178855949 24.9769375838 3 1.1077311364 30.1428975536 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.099266078121957 @@ 2 2 -107.707590073568028 @@ 2 3 -107.517744532084919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9584 % Double Excitation Contribution (+/-): 0.1746 % / 0.8670 % ||T1||/||T2|| : 9.7471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.981150 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.025714 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.024795 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.045532 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.021715 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025086 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.020520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198956 Printed all double excitations greater than 0.020412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7925 % Double Excitation Contribution (+/-): 0.2231 % / 0.9844 % ||T1||/||T2|| : 9.0454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.983568 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 2 1 | 3 17 | (-) 211 | 0.022806 | | 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.022493 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.037838 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.037620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0817 % Double Excitation Contribution (+/-): 0.1469 % / 0.7714 % ||T1||/||T2|| : 10.3874 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 | 5 | | 0.976511 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | 0.023874 | | 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.030434 | | 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | -0.020021 | | 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | 0.022925 | | 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.026440 | | 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.025006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019165 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 0.6289125652 17.1135814462 2 0.9454224403 25.7262532635 3 1.1335240421 30.8447582203 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.996563103271924 @@ 3 2 -107.680053228182359 @@ 3 3 -107.491951626391739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1354 % Double Excitation Contribution : 5.8646 % ||T1||/||T2|| : 4.0064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.960931 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.090918 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.142121 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.049822 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.051528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194047 Printed all double excitations greater than 0.048434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4634 % Double Excitation Contribution : 4.5366 % ||T1||/||T2|| : 4.5873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.972369 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.067372 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.045701 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.076984 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.073097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195411 Printed all double excitations greater than 0.042598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2062 % Double Excitation Contribution : 3.7938 % ||T1||/||T2|| : 5.0358 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 | 6 | | 0.975167 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.062132 | | 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.046271 | | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.062613 | | 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.058200 | | 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.051420 | | 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.051803 | | 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.045035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196170 Printed all double excitations greater than 0.038955 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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 0.5262095904 14.3188913380 2 0.9178855949 24.9769375838 3 1.1077311364 30.1428975536 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.099266078121957 @@ 3 2 -107.707590073568028 @@ 3 3 -107.517744532084919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9584 % Double Excitation Contribution (+/-): 0.1746 % / 0.8670 % ||T1||/||T2|| : 9.7471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.981150 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.045532 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.021715 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.025714 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025086 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.024795 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.020520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198956 Printed all double excitations greater than 0.020412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7925 % Double Excitation Contribution (+/-): 0.2231 % / 0.9844 % ||T1||/||T2|| : 9.0454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.983568 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 1 3 1 1 | 5 17 | (-) 213 | 0.022806 | | 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.022493 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.037620 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.037838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0817 % Double Excitation Contribution (+/-): 0.1469 % / 0.7714 % ||T1||/||T2|| : 10.3874 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 | 6 | | 0.976511 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | -0.020021 | | 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | 0.023874 | | 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | 0.022925 | | 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.030434 | | 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.026440 | | 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.025006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019165 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 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 1.0984752404 29.8910318130 2 1.1014526084 29.9720501156 3 1.1137318265 30.3061846377 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.527000428025218 @@ 4 2 -107.524023060098116 @@ 4 3 -107.511743841974280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.8910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4088 % Double Excitation Contribution : 3.5912 % ||T1||/||T2|| : 5.1813 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 | 5 | | 0.694273 | | 3 2 | 1 1 | 3 | | 0.694273 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.018767 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008721 | | 3 2 1 1 | 1 1 2 1 | 3 1 | 3 | 0.008924 | | 3 2 1 1 | 2 1 2 1 | 4 1 | 4 | 0.009168 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 14 | -0.008721 | | 3 2 1 1 | 1 1 1 2 | 1 3 | 27 | 0.008924 | | 3 2 1 1 | 2 1 2 2 | 4 3 | 30 | 0.010594 | | 3 2 1 1 | 1 2 1 2 | 1 4 | 40 | 0.009168 | | 3 2 1 1 | 1 2 2 2 | 3 4 | 42 | 0.010594 | | 1 2 3 1 | 2 1 1 1 | 7 1 | 7 | -0.019534 | | 1 2 3 1 | 5 1 1 1 | 10 1 | 10 | 0.015667 | | 1 2 3 1 | 1 1 1 2 | 6 3 | 32 | -0.013791 | | 1 2 3 1 | 2 1 1 2 | 7 3 | 33 | -0.008887 | | 7 2 5 1 | 1 1 1 1 | 11 1 | 11 | 0.022201 | | 7 2 5 1 | 2 1 1 1 | 12 1 | 12 | -0.011904 | | 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.031827 | | 7 2 5 1 | 2 1 1 2 | 12 3 | 38 | -0.011483 | | 3 1 1 2 | 1 1 1 1 | 1 5 | 53 | 0.015667 | | 3 1 1 2 | 1 3 2 1 | 3 7 | 81 | -0.013791 | | 3 1 1 2 | 1 4 1 1 | 1 8 | 92 | 0.019534 | | 3 1 1 2 | 1 4 2 1 | 3 8 | 94 | 0.008887 | | 4 1 2 2 | 1 2 1 1 | 5 6 | 70 | -0.009950 | | 4 1 2 2 | 1 3 1 1 | 5 7 | 83 | -0.011523 | | 1 1 3 2 | 1 1 1 1 | 6 5 | 58 | -0.012904 | | 1 1 3 2 | 1 2 1 1 | 6 6 | 71 | -0.011523 | | 1 1 3 2 | 1 3 1 1 | 6 7 | 84 | -0.011189 | | 1 1 3 2 | 2 3 1 1 | 7 7 | 85 | 0.008096 | | 1 1 3 2 | 5 3 1 1 | 10 7 | 88 | -0.012904 | | 1 1 3 2 | 1 4 1 1 | 6 8 | 97 | -0.008096 | | 7 1 5 2 | 1 3 1 1 | 11 7 | 89 | -0.033353 | | 3 6 1 5 | 1 1 1 1 | 1 11 | 131 | 0.022201 | | 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | 0.031827 | | 3 6 1 5 | 1 2 1 1 | 1 12 | 144 | -0.011904 | | 3 6 1 5 | 1 2 2 1 | 3 12 | 146 | -0.011483 | | 1 6 3 5 | 1 1 1 1 | 6 11 | 136 | -0.033353 | | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.012178 | | 4 1 1 1 | 1 2 1 2 | 1 7 | 212 | -0.012493 | | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | -0.036974 | | 4 1 1 1 | 1 4 1 2 | 1 9 | 226 | -0.009265 | | 4 1 1 1 | 1 4 2 2 | 2 9 | 227 | -0.010264 | | 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | 0.019270 | | 3 1 2 1 | 1 3 1 2 | 3 8 | 221 | -0.007857 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | -0.035079 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 216 | -0.020857 | | 2 1 3 1 | 2 2 1 2 | 6 7 | 217 | -0.007881 | | 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.026036 | | 8 1 5 1 | 1 1 1 2 | 7 6 | 211 | -0.009600 | | 8 1 5 1 | 1 3 1 2 | 7 8 | 225 | -0.011117 | | 2 2 3 2 | 1 2 1 1 | 5 12 | 251 | -0.009600 | | 2 2 3 2 | 2 2 1 1 | 6 12 | 252 | 0.012493 | | 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.019270 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.036974 | | 3 3 2 3 | 1 1 1 1 | 3 13 | 256 | -0.020857 | | 3 3 2 3 | 2 1 1 1 | 4 13 | 257 | 0.007881 | | 3 3 2 3 | 1 2 1 1 | 3 14 | 263 | -0.007857 | | 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.026036 | | 2 3 3 3 | 1 2 1 1 | 5 14 | 265 | -0.011117 | | 2 3 3 3 | 2 2 1 1 | 6 14 | 266 | -0.009265 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | -0.035079 | | 8 3 5 3 | 1 2 1 1 | 7 14 | 267 | 0.010264 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.014862 | | 8 6 2 1 | 1 1 1 2 | 7 4 | 361 | 0.014306 | | 5 6 3 1 | 1 1 1 2 | 8 4 | 362 | -0.013783 | | 3 6 5 1 | 1 1 1 1 | 14 1 | 323 | 0.010432 | | 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | 0.032056 | | 3 6 5 1 | 1 2 1 2 | 14 5 | 383 | -0.012418 | | 7 5 1 2 | 1 2 2 1 | 4 8 | 418 | 0.014306 | | 7 5 1 2 | 1 3 2 1 | 4 9 | 433 | -0.013783 | | 3 5 5 2 | 1 2 1 1 | 14 8 | 428 | 0.012516 | | 3 5 5 2 | 1 4 1 1 | 14 10 | 458 | -0.007688 | | 3 5 5 2 | 1 5 1 1 | 14 11 | 473 | 0.008851 | | 7 2 1 5 | 1 1 1 1 | 1 14 | 505 | 0.010432 | | 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.032056 | | 7 2 1 5 | 2 1 2 1 | 5 14 | 509 | -0.012418 | | 8 2 2 5 | 1 1 1 1 | 7 14 | 511 | 0.012516 | | 5 2 3 5 | 2 1 1 1 | 9 14 | 513 | -0.007688 | | 5 2 3 5 | 3 1 1 1 | 10 14 | 514 | -0.008851 | | 3 2 5 5 | 2 1 1 1 | 15 14 | 519 | 0.012653 | | 3 2 5 5 | 1 2 1 1 | 14 15 | 533 | 0.012653 | | 8 5 1 1 | 1 2 2 2 | 2 8 | 599 | 0.013711 | | 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | -0.026739 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 617 | 0.019747 | | 7 5 2 1 | 1 2 1 2 | 3 8 | 600 | -0.011922 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.036066 | | 7 5 2 1 | 3 4 1 2 | 5 10 | 620 | 0.024249 | | 6 5 3 1 | 3 6 1 1 | 8 6 | 587 | 0.014371 | | 6 5 3 1 | 1 1 1 2 | 6 7 | 594 | -0.016742 | | 6 5 3 1 | 3 4 1 2 | 8 10 | 623 | 0.008584 | | 4 5 5 1 | 1 6 1 1 | 9 6 | 588 | -0.009099 | | 4 5 5 1 | 1 1 1 2 | 9 7 | 597 | -0.019655 | | 4 5 5 1 | 1 6 1 2 | 9 12 | 642 | -0.008875 | | 8 6 1 2 | 1 1 1 1 | 1 13 | 643 | 0.008312 | | 7 6 2 2 | 3 2 1 1 | 5 14 | 656 | 0.014371 | | 7 6 2 2 | 1 3 1 1 | 3 15 | 663 | -0.019655 | | 6 6 3 2 | 1 2 1 1 | 6 14 | 657 | -0.009099 | | 6 6 3 2 | 1 3 1 1 | 6 15 | 666 | -0.016742 | | 6 6 3 2 | 3 3 1 1 | 8 15 | 668 | 0.013711 | | 4 6 5 2 | 1 3 1 1 | 9 15 | 669 | -0.011922 | | 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.026739 | | 8 7 1 3 | 1 3 2 1 | 2 18 | 689 | 0.019747 | | 7 7 2 3 | 3 3 1 1 | 5 18 | 692 | 0.008584 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.036066 | | 6 7 3 3 | 3 2 1 1 | 8 17 | 686 | 0.024249 | | 7 1 2 5 | 1 2 1 1 | 3 20 | 708 | -0.008875 | | 7 1 2 5 | 2 2 1 1 | 4 20 | 709 | 0.008312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.196376 Printed all double excitations greater than 0.007580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.9721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4540 % Double Excitation Contribution : 3.5460 % ||T1||/||T2|| : 5.2154 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 | 5 | | -0.694451 | | 3 2 | 1 1 | 3 | | 0.694451 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008641 | | 3 2 1 1 | 2 1 2 1 | 4 1 | 4 | 0.009405 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 14 | 0.008641 | | 3 2 1 1 | 2 1 2 2 | 4 3 | 30 | 0.011168 | | 3 2 1 1 | 1 2 1 2 | 1 4 | 40 | -0.009405 | | 3 2 1 1 | 1 2 2 2 | 3 4 | 42 | -0.011168 | | 1 2 3 1 | 2 1 1 1 | 7 1 | 7 | -0.020086 | | 1 2 3 1 | 5 1 1 1 | 10 1 | 10 | 0.020086 | | 1 2 3 1 | 1 1 1 2 | 6 3 | 32 | -0.013374 | | 1 2 3 1 | 2 1 1 2 | 7 3 | 33 | -0.008908 | | 1 2 3 1 | 5 1 1 2 | 10 3 | 36 | 0.008908 | | 7 2 5 1 | 1 1 1 1 | 11 1 | 11 | 0.024637 | | 7 2 5 1 | 2 1 1 1 | 12 1 | 12 | -0.013076 | | 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.037260 | | 7 2 5 1 | 2 1 1 2 | 12 3 | 38 | -0.012726 | | 3 1 1 2 | 1 1 1 1 | 1 5 | 53 | -0.020086 | | 3 1 1 2 | 1 1 2 1 | 3 5 | 55 | -0.008908 | | 3 1 1 2 | 1 3 2 1 | 3 7 | 81 | 0.013374 | | 3 1 1 2 | 1 4 1 1 | 1 8 | 92 | -0.020086 | | 3 1 1 2 | 1 4 2 1 | 3 8 | 94 | -0.008908 | | 1 1 3 2 | 1 1 1 1 | 6 5 | 58 | -0.014055 | | 1 1 3 2 | 2 3 1 1 | 7 7 | 85 | -0.014055 | | 1 1 3 2 | 5 3 1 1 | 10 7 | 88 | 0.014055 | | 1 1 3 2 | 1 4 1 1 | 6 8 | 97 | -0.014055 | | 7 1 5 2 | 1 3 1 1 | 11 7 | 89 | 0.033912 | | 3 6 1 5 | 1 1 1 1 | 1 11 | 131 | -0.024637 | | 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.037260 | | 3 6 1 5 | 1 2 1 1 | 1 12 | 144 | 0.013076 | | 3 6 1 5 | 1 2 2 1 | 3 12 | 146 | 0.012726 | | 1 6 3 5 | 1 1 1 1 | 6 11 | 136 | -0.033912 | | 4 1 1 1 | 1 2 1 2 | 1 7 | 212 | -0.012742 | | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | -0.032107 | | 4 1 1 1 | 1 4 1 2 | 1 9 | 226 | -0.009576 | | 4 1 1 1 | 1 4 2 2 | 2 9 | 227 | -0.010507 | | 3 1 2 1 | 2 2 1 1 | 4 2 | 180 | -0.012742 | | 3 1 2 1 | 1 5 1 1 | 3 5 | 200 | -0.008184 | | 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | 0.019856 | | 3 1 2 1 | 1 3 1 2 | 3 8 | 221 | -0.007959 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | -0.032107 | | 2 1 3 1 | 2 2 1 1 | 6 2 | 182 | 0.012742 | | 2 1 3 1 | 1 5 1 1 | 5 5 | 202 | 0.008184 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 216 | -0.020763 | | 2 1 3 1 | 2 2 1 2 | 6 7 | 217 | -0.008184 | | 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.026493 | | 8 1 5 1 | 1 1 1 2 | 7 6 | 211 | -0.008624 | | 8 1 5 1 | 1 3 1 2 | 7 8 | 225 | -0.010904 | | 2 2 3 2 | 1 2 1 1 | 5 12 | 251 | 0.008624 | | 2 2 3 2 | 2 2 1 1 | 6 12 | 252 | -0.012742 | | 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.019856 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.032107 | | 3 3 2 3 | 1 1 1 1 | 3 13 | 256 | 0.020763 | | 3 3 2 3 | 2 1 1 1 | 4 13 | 257 | -0.008184 | | 3 3 2 3 | 1 2 1 1 | 3 14 | 263 | 0.007959 | | 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.026493 | | 2 3 3 3 | 1 2 1 1 | 5 14 | 265 | 0.010904 | | 2 3 3 3 | 2 2 1 1 | 6 14 | 266 | 0.009576 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.032107 | | 8 3 5 3 | 1 2 1 1 | 7 14 | 267 | -0.010507 | | 2 5 3 5 | 1 5 1 1 | 5 19 | 300 | -0.010507 | | 8 5 5 5 | 1 5 1 1 | 7 19 | 302 | 0.010507 | | 8 6 2 1 | 1 1 1 2 | 7 4 | 361 | 0.013809 | | 5 6 3 1 | 1 1 1 2 | 8 4 | 362 | -0.013648 | | 3 6 5 1 | 1 1 1 1 | 14 1 | 323 | -0.012057 | | 3 6 5 1 | 1 2 1 1 | 14 2 | 338 | 0.008171 | | 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.036767 | | 3 6 5 1 | 1 2 1 2 | 14 5 | 383 | 0.014116 | | 7 5 1 2 | 1 2 2 1 | 4 8 | 418 | -0.013809 | | 7 5 1 2 | 1 3 2 1 | 4 9 | 433 | 0.013648 | | 3 5 5 2 | 1 1 1 1 | 14 7 | 413 | -0.009023 | | 3 5 5 2 | 1 2 1 1 | 14 8 | 428 | -0.012330 | | 3 5 5 2 | 1 4 1 1 | 14 10 | 458 | 0.007771 | | 3 5 5 2 | 1 5 1 1 | 14 11 | 473 | -0.009023 | | 7 2 1 5 | 1 1 1 1 | 1 14 | 505 | 0.012057 | | 7 2 1 5 | 2 1 1 1 | 2 14 | 506 | -0.008171 | | 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.036767 | | 7 2 1 5 | 2 1 2 1 | 5 14 | 509 | -0.014116 | | 8 2 2 5 | 1 1 1 1 | 7 14 | 511 | 0.012330 | | 5 2 3 5 | 2 1 1 1 | 9 14 | 513 | -0.007771 | | 5 2 3 5 | 3 1 1 1 | 10 14 | 514 | -0.009023 | | 5 2 3 5 | 6 1 1 1 | 13 14 | 517 | 0.009023 | | 3 2 5 5 | 2 1 1 1 | 15 14 | 519 | 0.013571 | | 3 2 5 5 | 1 2 1 1 | 14 15 | 533 | -0.013571 | | 8 5 1 1 | 1 2 2 2 | 2 8 | 599 | 0.013023 | | 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | -0.026952 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 617 | 0.018713 | | 7 5 2 1 | 1 2 1 2 | 3 8 | 600 | -0.014959 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.030625 | | 7 5 2 1 | 3 4 1 2 | 5 10 | 620 | 0.018713 | | 6 5 3 1 | 3 6 1 1 | 8 6 | 587 | 0.015922 | | 6 5 3 1 | 1 1 1 2 | 6 7 | 594 | -0.014839 | | 6 5 3 1 | 3 4 1 2 | 8 10 | 623 | 0.009831 | | 4 5 5 1 | 1 6 1 1 | 9 6 | 588 | -0.010038 | | 4 5 5 1 | 1 1 1 2 | 9 7 | 597 | -0.011167 | | 7 6 2 2 | 3 2 1 1 | 5 14 | 656 | -0.015922 | | 7 6 2 2 | 1 3 1 1 | 3 15 | 663 | 0.011167 | | 6 6 3 2 | 1 2 1 1 | 6 14 | 657 | 0.010038 | | 6 6 3 2 | 1 3 1 1 | 6 15 | 666 | 0.014839 | | 6 6 3 2 | 3 3 1 1 | 8 15 | 668 | -0.013023 | | 4 6 5 2 | 1 3 1 1 | 9 15 | 669 | 0.014959 | | 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | 0.026952 | | 8 7 1 3 | 1 3 2 1 | 2 18 | 689 | -0.018713 | | 7 7 2 3 | 3 3 1 1 | 5 18 | 692 | -0.009831 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | 0.030625 | | 6 7 3 3 | 3 2 1 1 | 8 17 | 686 | -0.018713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.196422 Printed all double excitations greater than 0.007532 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5796 % Double Excitation Contribution : 99.4204 % ||T1||/||T2|| : 0.0764 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 | 5 | | 0.020228 | | 3 2 | 1 1 | 3 | | 0.020228 | | 4 1 | 1 2 | 2 | | -0.059556 | | 8 5 | 1 1 | 7 | | 0.037762 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.602644 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.755954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.015226 Printed all double excitations greater than 0.199420 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 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 1.0757582843 29.2728719916 2 1.0852689729 29.5316709938 3 1.1023706864 29.9970322905 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.549717384157717 @@ 4 2 -107.540206695533413 @@ 4 3 -107.523104982036287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0869 % Double Excitation Contribution (+/-): 0.1291 % / 0.7839 % ||T1||/||T2|| : 10.4173 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 | 5 | | 0.703818 | | 3 2 | 1 1 | 3 | | 0.703818 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004291 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004722 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004291 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005337 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004722 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005337 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.006254 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.007673 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005266 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.010293 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.005637 | | 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004634 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006058 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.011441 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.006336 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.016730 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.005940 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005266 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.010293 | | 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004634 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.006254 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.005637 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.007673 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | -0.003969 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.006897 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | 0.003969 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | -0.008080 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.006897 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.007961 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.009375 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.017154 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006058 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.011441 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.016730 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.006336 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.005940 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.007961 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.009375 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.017154 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006520 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.014399 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004780 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005228 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.008447 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.010160 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004576 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.013267 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005482 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 216 | -0.003882 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.010815 | | 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004095 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.007346 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.013536 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.004635 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.003944 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.005813 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005482 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.004635 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006520 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.008447 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.010160 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.014399 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (+) 256 | -0.003882 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.010815 | | 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004095 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004576 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.007346 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.013536 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.003944 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.005813 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004780 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.013267 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005228 | | 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | 0.007689 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.006870 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005854 | | 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.003949 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.017442 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.006723 | | 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | -0.007689 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.006870 | | 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004574 | | 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004517 | | 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004321 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005854 | | 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.003949 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.017442 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.006723 | | 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004517 | | 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004321 | | 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004574 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006515 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006515 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.007188 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.010702 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.006351 | | 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.008244 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.016398 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.009424 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.008844 | | 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | -0.004834 | | 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.005443 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.008308 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.005764 | | 4 5 5 1 | 1 2 1 2 | 9 8 | (-) 606 | -0.003851 | | 4 5 5 1 | 1 6 1 2 | 9 12 | (-) 642 | 0.003968 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.008844 | | 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | 0.005764 | | 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | 0.005443 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.007188 | | 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | 0.008244 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.010702 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | -0.006351 | | 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | -0.004834 | | 6 7 3 3 | 1 1 1 1 | 6 16 | (-) 675 | -0.003851 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.008308 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.016398 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.009424 | | 7 1 2 5 | 1 2 1 1 | 3 20 | (-) 708 | 0.003968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.003822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.5317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4973 % Double Excitation Contribution (+/-): 0.6661 % / 98.8366 % ||T1||/||T2|| : 0.0707 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 | 5 | | 0.049858 | | 3 2 | 1 1 | 3 | | -0.049858 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.595471 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.756320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.014104 Printed all double excitations greater than 0.199502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9262 % Double Excitation Contribution (+/-): 0.1413 % / 0.9324 % ||T1||/||T2|| : 9.5985 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 | 5 | | -0.703296 | | 3 2 | 1 1 | 3 | | 0.703296 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.009789 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004431 | | 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | -0.004927 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004856 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | 0.004431 | | 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | -0.006465 | | 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | -0.004927 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005473 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | -0.004856 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | -0.005473 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.006614 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.007997 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.007997 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.005986 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006968 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012769 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.006500 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.017298 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.005875 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | -0.007997 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.006614 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | -0.005986 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | -0.007997 | | 4 1 2 2 | 1 2 1 1 | 5 6 | (-) 70 | -0.005401 | | 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.005026 | | 4 1 2 2 | 1 3 1 1 | 5 7 | (-) 83 | -0.006235 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | -0.004576 | | 1 1 3 2 | 1 2 1 1 | 6 6 | (-) 71 | -0.006235 | | 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | -0.005871 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.004576 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004576 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.004576 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.008483 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.011163 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.018182 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | -0.006968 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | -0.012769 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | -0.017298 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | 0.006500 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | 0.005875 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.008483 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.011163 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.018182 | | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.012392 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006533 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.016768 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004858 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005313 | | 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | -0.006533 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.008155 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.009997 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004605 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.014640 | | 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | 0.006533 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005635 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.010778 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.006993 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.013521 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.005104 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.005722 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005635 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | -0.005104 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | 0.006533 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.008155 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.009997 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.016768 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | -0.010778 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | -0.004605 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | -0.006993 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | 0.013521 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.005722 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | -0.004858 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.014640 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | 0.005313 | | 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | -0.005313 | | 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | 0.005313 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.013149 | | 7 6 1 1 | 2 1 2 2 | 5 4 | (-) 359 | -0.004451 | | 7 6 1 1 | 1 2 2 2 | 4 5 | (-) 373 | -0.004451 | | 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | 0.007805 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.007070 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | -0.005405 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.017692 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | 0.006617 | | 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.007805 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.007070 | | 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | -0.004648 | | 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | 0.004420 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005405 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.017692 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.006617 | | 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004648 | | 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004420 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006739 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | -0.006739 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.007589 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.010268 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.006612 | | 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.006909 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.018858 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.012047 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.008051 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.004232 | | 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.005102 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.009791 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.010324 | | 4 5 5 1 | 1 6 1 2 | 9 12 | (-) 642 | 0.004625 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.004232 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.008051 | | 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | -0.010324 | | 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.005102 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.007589 | | 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.006909 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.010268 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.006612 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.009791 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.018858 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.012047 | | 7 1 2 5 | 1 2 1 1 | 3 20 | (-) 708 | -0.004625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198923 Printed all double excitations greater than 0.004145 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 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 0.7042240327 19.1629107234 2 0.8493015847 23.1106717327 3 0.8927710069 24.2935348808 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.921251635786206 @@ 5 2 -107.776174083727611 @@ 5 3 -107.732704661554635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8372 % Double Excitation Contribution : 3.1628 % ||T1||/||T2|| : 5.5334 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 | 13 | | 0.688554 | | 7 3 | 1 1 | 16 | | -0.688554 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.068166 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.068166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196812 Printed all double excitations greater than 0.035568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1478 % Double Excitation Contribution : 3.8522 % ||T1||/||T2|| : 4.9959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 20 | | -0.212321 | | 5 1 | 1 2 | 7 | | 0.627889 | | 6 2 | 1 1 | 13 | | -0.505364 | | 7 3 | 1 1 | 16 | | -0.505364 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.043040 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.050543 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.056251 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.056251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196110 Printed all double excitations greater than 0.039254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7030 % Double Excitation Contribution : 4.2970 % ||T1||/||T2|| : 4.7193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.284582 | | 5 1 | 1 2 | 7 | | 0.685371 | | 6 2 | 1 1 | 13 | | 0.424840 | | 7 3 | 1 1 | 16 | | 0.424840 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.052794 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.057707 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.064829 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.064829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.195656 Printed all double excitations greater than 0.041458 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 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 0.6141853204 16.7128327284 2 0.6586845687 17.9237188715 3 0.8102701496 22.0485723550 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.011290348113988 @@ 5 2 -107.966791099796012 @@ 5 3 -107.815205518861220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4904 % Double Excitation Contribution (+/-): 0.1263 % / 0.3833 % ||T1||/||T2|| : 13.9723 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 | 13 | | 0.685907 | | 7 3 | 1 1 | 16 | | 0.685907 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003058 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003191 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003058 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.004158 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.004158 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003191 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004223 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.005305 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004756 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004469 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003376 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004399 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004895 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.007899 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.005154 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.008711 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003072 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003415 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012407 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009607 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003528 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003046 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.007478 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.005000 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004223 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004469 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005154 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.008711 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003072 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003415 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.006080 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009607 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.008665 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012407 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.005305 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004756 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003376 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004399 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004895 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007899 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.007646 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004563 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003046 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003528 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.003128 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003246 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.003246 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005053 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004058 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005053 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.007478 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005000 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004058 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004732 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004372 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003880 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004330 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003431 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007701 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007701 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.010972 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.002895 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.010972 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006119 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004925 | | 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003431 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.002926 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003113 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004049 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004044 | | 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.003137 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.002996 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003547 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003080 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003672 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003846 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006550 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009630 | | 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003219 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004330 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.005753 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.008334 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003386 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004741 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009630 | | 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003219 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003399 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007497 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005281 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004732 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004372 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003880 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004330 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.010972 | | 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003431 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003431 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007701 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.010972 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.002895 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006119 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004925 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.002926 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003113 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004049 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007701 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004044 | | 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.003137 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002996 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003547 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003672 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009630 | | 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003219 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.005753 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.008334 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003386 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004741 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004330 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003846 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006550 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009630 | | 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003219 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003080 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007497 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003399 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005281 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004469 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004469 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.006080 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004563 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.008665 | | 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.003128 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.007646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.199490 Printed all double excitations greater than 0.002856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4599 % Double Excitation Contribution (+/-): 0.1015 % / 0.4386 % ||T1||/||T2|| : 13.5707 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 | 13 | | -0.692101 | | 7 3 | 1 1 | 16 | | 0.692101 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003254 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003218 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003254 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003366 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003366 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003218 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004401 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.011122 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.007745 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.005285 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004579 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003766 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004022 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004809 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.007740 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.005451 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.009761 | | 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.002965 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | -0.002997 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.003615 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012623 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.007281 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003464 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.010097 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005566 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006473 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005432 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004401 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004579 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005451 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.009761 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.002997 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003615 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007536 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.007281 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003167 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.011122 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012623 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003815 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.007745 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005285 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003766 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004022 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004809 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007740 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003864 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.010097 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003453 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005566 | | 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.002965 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003464 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003815 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.003113 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.003113 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004795 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.003732 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004795 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006473 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005432 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003732 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004883 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004462 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003984 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004278 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003399 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007799 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | -0.003063 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011209 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.002967 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.006499 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006160 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.005184 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003172 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003433 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004170 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004387 | | 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | 0.003132 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003047 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.003468 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003556 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005422 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003882 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006723 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003421 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009401 | | 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | -0.003114 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004201 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003981 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.005887 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.009470 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003860 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.005169 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003074 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003248 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003915 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005188 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004883 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004462 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003984 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004278 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.006499 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003399 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007799 | | 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003063 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011209 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.002967 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006160 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005184 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003172 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003433 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004170 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004387 | | 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.003132 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004201 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003047 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003468 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003556 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005422 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009401 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003074 | | 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003114 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003915 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.005887 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009470 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003860 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.005169 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003981 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003882 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006723 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003421 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003248 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005188 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004550 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006680 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003124 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004951 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003304 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006508 | | 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003154 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004550 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006680 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003124 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004951 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007536 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003453 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003167 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003304 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006508 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003864 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.002940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0761 % Double Excitation Contribution (+/-): 0.1630 % / 0.7609 % ||T1||/||T2|| : 10.3557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.366864 | | 5 1 | 1 2 | 7 | | 0.895268 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.020015 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.026861 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.026861 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.021404 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.021404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019224 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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 0.5587126329 15.2033441170 2 0.9718824433 26.4462665714 3 1.0624484894 28.9106940476 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.066763035566851 @@ 6 2 -107.653593225179776 @@ 6 3 -107.563027179102932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3640 % Double Excitation Contribution : 4.6360 % ||T1||/||T2|| : 4.5354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.965939 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.122062 | | 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.045582 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.078479 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.046947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195309 Printed all double excitations greater than 0.043063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2034 % Double Excitation Contribution : 4.7966 % ||T1||/||T2|| : 4.4551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.971551 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.081224 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.077555 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.064791 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058339 | | 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.048530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.195145 Printed all double excitations greater than 0.043802 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1873 % Double Excitation Contribution : 4.8127 % ||T1||/||T2|| : 4.4473 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 | 7 | | 0.971712 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.055182 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.066680 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.053997 | | 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.046760 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.053426 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.084301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195128 Printed all double excitations greater than 0.043876 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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 0.4962488936 13.5036193089 2 0.9547346825 25.9796522641 3 1.0482035658 28.5230699594 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.129226774824602 @@ 6 2 -107.670740985974291 @@ 6 3 -107.577272102669752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0298 % Double Excitation Contribution (+/-): 0.1917 % / 0.7785 % ||T1||/||T2|| : 10.1029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.980722 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.023533 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.042612 | | 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.020748 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022409 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.023407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199027 Printed all double excitations greater than 0.019700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7605 % Double Excitation Contribution (+/-): 0.1709 % / 1.0686 % ||T1||/||T2|| : 8.9264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.977254 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.039548 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.039819 | | 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.026719 | | 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.027880 | | 5 4 3 1 | 4 1 1 2 | 11 2 | (-) 625 | 0.023179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022266 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6191 % Double Excitation Contribution (+/-): 0.2273 % / 1.1536 % ||T1||/||T2|| : 8.4509 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 | 7 | | 0.981533 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.024951 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.034962 | | 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.029016 | | 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | 0.023759 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.031079 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.029356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198614 Printed all double excitations greater than 0.023502 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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 0.5587126329 15.2033441170 2 0.9718824433 26.4462665714 3 1.0624484894 28.9106940476 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.066763035566851 @@ 7 2 -107.653593225179776 @@ 7 3 -107.563027179102932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3640 % Double Excitation Contribution : 4.6360 % ||T1||/||T2|| : 4.5354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.965939 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.078479 | | 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.045582 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.122062 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.046947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195309 Printed all double excitations greater than 0.043063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2034 % Double Excitation Contribution : 4.7966 % ||T1||/||T2|| : 4.4551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.971551 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.077555 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.081224 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.064791 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058339 | | 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.048530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.195145 Printed all double excitations greater than 0.043802 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1873 % Double Excitation Contribution : 4.8127 % ||T1||/||T2|| : 4.4473 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 | 8 | | 0.971712 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.055182 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.066680 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.053426 | | 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.046760 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.053997 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.084301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195128 Printed all double excitations greater than 0.043876 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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 0.4962488936 13.5036193089 2 0.9547346825 25.9796522641 3 1.0482035658 28.5230699594 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.129226774824602 @@ 7 2 -107.670740985974305 @@ 7 3 -107.577272102669752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0298 % Double Excitation Contribution (+/-): 0.1917 % / 0.7785 % ||T1||/||T2|| : 10.1029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.980722 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.023407 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.042612 | | 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.020748 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.023533 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199027 Printed all double excitations greater than 0.019700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7605 % Double Excitation Contribution (+/-): 0.1709 % / 1.0686 % ||T1||/||T2|| : 8.9264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.977254 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.039819 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.039548 | | 5 4 2 1 | 3 1 1 2 | 9 2 | (-) 323 | 0.023179 | | 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.026719 | | 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.027880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022266 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6191 % Double Excitation Contribution (+/-): 0.2273 % / 1.1536 % ||T1||/||T2|| : 8.4509 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 | 8 | | 0.981533 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.024951 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.034962 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.031079 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | 0.023759 | | 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.029016 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.029356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198614 Printed all double excitations greater than 0.023502 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 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 0.6969762134 18.9656875270 2 0.7042240324 19.1629107154 3 1.2913777365 35.1401757479 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.928499455110838 @@ 8 2 -107.921251636079674 @@ 8 3 -107.334097931980338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0040 % Double Excitation Contribution : 1.9960 % ||T1||/||T2|| : 7.0071 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 | 6 | | 0.690767 | | 7 2 | 1 1 | 3 | | -0.690766 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.006414 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.006414 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.006258 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.006159 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.006258 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.006159 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012923 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.009925 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.006160 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.010857 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.017358 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013063 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.010497 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.008631 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.007676 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.010360 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.010360 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.010497 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.008631 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012923 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.009925 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.006061 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.017358 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.006160 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.006061 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.010857 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013063 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.007676 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.007083 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.009210 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.007083 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.009210 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009694 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009066 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.008025 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.008226 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.021804 | | 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | -0.006116 | | 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | -0.006116 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015477 | | 6 3 1 1 | 3 2 2 2 | 6 4 | 212 | -0.006318 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.021804 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011995 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.010556 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008233 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015477 | | 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.008340 | | 6 4 1 2 | 3 1 1 1 | 3 5 | 224 | 0.007280 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.006247 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.010772 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.005690 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.008341 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.008341 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.010772 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.019368 | | 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | -0.006325 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.019368 | | 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | 0.006325 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.005690 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.011066 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009694 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009066 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.008025 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.008226 | | 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | -0.006116 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015477 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015477 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 407 | 0.006318 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.021804 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.021804 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011995 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.010556 | | 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | 0.006116 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008233 | | 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.008340 | | 7 1 1 2 | 3 1 1 1 | 3 5 | 419 | -0.007280 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.006247 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.010772 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.005690 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.010772 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.008341 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.008341 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.019368 | | 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | -0.006325 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.005690 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.019368 | | 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | -0.006325 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.011066 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.020278 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.016285 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.016859 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.009925 | | 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.007341 | | 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.010522 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013063 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.008032 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.015194 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012998 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.010417 | | 6 1 3 1 | 1 5 1 1 | 6 5 | 593 | 0.005699 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012923 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.023380 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.015927 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.016109 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.014037 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.009426 | | 7 2 2 2 | 1 2 1 1 | 3 12 | 653 | -0.005699 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012923 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.020278 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.009925 | | 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.007341 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013063 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.016109 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.009426 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.023380 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.015927 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.016285 | | 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.010522 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.008032 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.015194 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.010417 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.016859 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.014037 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197994 Printed all double excitations greater than 0.005651 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8372 % Double Excitation Contribution : 3.1628 % ||T1||/||T2|| : 5.5334 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 | 6 | | 0.688554 | | 7 2 | 1 1 | 3 | | 0.688554 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.068166 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.068166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196812 Printed all double excitations greater than 0.035568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.1402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0704 % Double Excitation Contribution : 99.9296 % ||T1||/||T2|| : 0.0265 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 | 7 | | 0.018212 | | 7 2 | 2 1 | 4 | | -0.018212 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.667417 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.667417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.005305 Printed all double excitations greater than 0.199930 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 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 0.6586824588 17.9236614585 2 0.6897784035 18.7698251570 3 1.1150814987 30.3429110877 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.966793209682905 @@ 8 2 -107.935697264987411 @@ 8 3 -107.510394169730361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4599 % Double Excitation Contribution (+/-): 0.1015 % / 0.4385 % ||T1||/||T2|| : 13.5707 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 | 6 | | 0.692100 | | 7 2 | 1 1 | 3 | | 0.692100 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.003370 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.003370 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003253 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003218 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003253 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003218 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004581 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005051 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.003367 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.006652 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004015 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.004876 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005013 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003455 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005013 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004015 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004581 | | 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.003115 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007536 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.003367 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003168 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.006652 | | 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.003115 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005051 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003864 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.004876 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.003733 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004795 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.003733 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004795 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004883 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004463 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003982 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004278 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011208 | | 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003399 | | 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.003063 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.006500 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.002967 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006163 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.005182 | | 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.003172 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003434 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004169 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007802 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004384 | | 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.003131 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.003047 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003468 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003557 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003075 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003917 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004201 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005422 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003882 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006723 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003305 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003980 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.005894 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.009467 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003857 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005168 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009402 | | 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003115 | | 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003247 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005188 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003423 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004883 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004463 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003982 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004278 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007802 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.003063 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.006500 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.002967 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011208 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006163 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.005182 | | 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003399 | | 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.003172 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003434 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004169 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004384 | | 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.003131 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.003047 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003468 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003557 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005422 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003423 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004201 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.005895 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.009467 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003857 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005168 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003980 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003882 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006723 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009402 | | 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003115 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003075 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003917 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003305 | | 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003247 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005188 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.005457 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.009755 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.007738 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.008376 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004401 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003124 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004953 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.002997 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.003617 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005285 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006507 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003764 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004024 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004806 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007741 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006476 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005432 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004551 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006680 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.012008 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005973 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.007895 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.004686 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004566 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004401 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004551 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006680 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.005457 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.009755 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003124 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004953 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.002997 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.003617 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006507 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007536 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.007895 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003168 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004566 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.012008 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005973 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.007738 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005285 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003764 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004024 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004806 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007741 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005432 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003864 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.008376 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003455 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.004686 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.002940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0612 % Double Excitation Contribution (+/-): 0.1284 % / 0.8104 % ||T1||/||T2|| : 10.2725 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 | 6 | | -0.694081 | | 7 2 | 1 1 | 3 | | 0.694081 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.035041 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.035041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8822 % Double Excitation Contribution (+/-): 0.4833 % / 97.6345 % ||T1||/||T2|| : 0.1385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.102823 | | 8 1 | 1 2 | 2 | | -0.090229 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.678297 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.678298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.027439 Printed all double excitations greater than 0.198109 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster RSTAR energy : -108.6254756684739675 Iter. 1: Coupled cluster CC3 energy : -108.6309521307173895 Iter. 2: Coupled cluster CC3 energy : -108.6310799411115369 Iter. 3: Coupled cluster CC3 energy : -108.6311827521443121 Iter. 4: Coupled cluster CC3 energy : -108.6311830203788276 Iter. 5: Coupled cluster CC3 energy : -108.6311833308362083 Iter. 6: Coupled cluster CC3 energy : -108.6311833702009011 Iter. 7: Coupled cluster CC3 energy : -108.6311833878090169 Iter. 8: Coupled cluster CC3 energy : -108.6311833959804147 CC3 energy converged to within 0.10D-07 is -108.631183395980 Final 2-norm of the CC vector function: 2.24747860D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.3737804655 Total RSTAR energy: -108.6254756685 Total CC3 energy: -108.6311833960 +--------------------------------------------+ ! 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: 1001 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= 1.093606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9163381411 24.9348292226 2 0.9778935760 26.6098378132 3 1.0718713756 29.1671038256 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.714845254921613 @@ 1 2 -107.653289819971647 @@ 1 3 -107.559312020361475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3459 % Double Excitation Contribution : 5.6541 % ||T1||/||T2|| : 4.0849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.348528 | | 5 5 | 1 1 | 15 | | 0.869191 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.054752 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.053924 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.056274 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.075023 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.075023 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.194264 Printed all double excitations greater than 0.047557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0228 % Double Excitation Contribution : 6.9772 % ||T1||/||T2|| : 3.6514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.877116 | | 5 5 | 1 1 | 15 | | -0.367551 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.064831 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.072228 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.072228 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.097505 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.097505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.192897 Printed all double excitations greater than 0.052829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2945 % Double Excitation Contribution : 88.7055 % ||T1||/||T2|| : 0.3568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.075739 | | 1 1 | 2 2 | 7 | | -0.267096 | | 2 2 | 1 1 | 11 | | 0.084707 | | 3 3 | 1 1 | 13 | | 0.084707 | | 5 5 | 1 1 | 15 | | 0.138181 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.367801 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.367801 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.507231 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.507231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.067215 Printed all double excitations greater than 0.188367 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= 1.071871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.916341 24.934911 2 0.977897 26.609918 3 1.072287 29.178425 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= 1.072287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.916341 24.934917 2 0.977897 26.609929 3 1.072281 29.178239 Converged root to diff. 0.000007 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.558902807629366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3531 % Double Excitation Contribution : 5.6469 % ||T1||/||T2|| : 4.0876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.348571 | | 5 5 | 1 1 | 15 | | 0.869212 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.054737 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.053901 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.056235 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.074955 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.074955 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.194271 Printed all double excitations greater than 0.047527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0354 % Double Excitation Contribution : 6.9646 % ||T1||/||T2|| : 3.6549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.877162 | | 5 5 | 1 1 | 15 | | -0.367628 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.064787 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.072141 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.072141 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.097431 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.097431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.192910 Printed all double excitations greater than 0.052781 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.6659 % Double Excitation Contribution : 88.3341 % ||T1||/||T2|| : 0.3634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.075637 | | 1 1 | 2 2 | 7 | | -0.273418 | | 2 2 | 1 1 | 11 | | 0.086242 | | 3 3 | 1 1 | 13 | | 0.086242 | | 5 5 | 1 1 | 15 | | 0.137377 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.367083 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.367083 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.505861 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.505861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.068311 Printed all double excitations greater than 0.187972 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= 0.977897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.916347 24.935072 2 0.977898 26.609962 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.653285257819803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3862 % Double Excitation Contribution : 5.6138 % ||T1||/||T2|| : 4.1004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.348680 | | 5 5 | 1 1 | 15 | | 0.869391 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.054673 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.053817 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.056067 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.074599 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.074599 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.194305 Printed all double excitations greater than 0.047387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0923 % Double Excitation Contribution : 6.9077 % ||T1||/||T2|| : 3.6710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.877387 | | 5 5 | 1 1 | 15 | | -0.367853 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.064612 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.071686 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.071686 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.097066 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.097066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.192969 Printed all double excitations greater than 0.052565 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.916347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.916351 24.935182 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.714832272976352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4043 % Double Excitation Contribution : 5.5957 % ||T1||/||T2|| : 4.1074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.348649 | | 5 5 | 1 1 | 15 | | 0.869526 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.054622 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.053766 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.055965 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.074384 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.074384 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.194324 Printed all double excitations greater than 0.047310 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 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= 1.013726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8251994249 22.4548186021 2 0.9584984633 26.0820699492 3 1.0127950749 27.5595559079 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.805983971031978 @@ 1 2 -107.672684932692206 @@ 1 3 -107.618388321121529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1766 % Double Excitation Contribution (+/-): 0.1441 % / 0.6793 % ||T1||/||T2|| : 10.9751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.500063 | | 1 1 | 2 2 | 7 | | -0.238633 | | 5 5 | 1 1 | 15 | | 0.819252 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.024055 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.024055 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.022552 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.022552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199175 Printed all double excitations greater than 0.018148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2410 % Double Excitation Contribution (+/-): 0.3891 % / 1.3699 % ||T1||/||T2|| : 7.4733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.825346 | | 1 1 | 2 2 | 7 | | 0.350040 | | 5 5 | 1 1 | 15 | | -0.375243 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.031096 | | 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.026666 | | 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.026666 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.031200 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.031200 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.044296 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.044296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198233 Printed all double excitations greater than 0.026525 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0534 % Double Excitation Contribution (+/-): 0.5345 % / 1.4121 % ||T1||/||T2|| : 7.0973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.224146 | | 1 1 | 2 2 | 7 | | 0.704498 | | 2 2 | 1 1 | 11 | | 0.376694 | | 3 3 | 1 1 | 13 | | 0.376694 | | 5 5 | 1 1 | 15 | | 0.377744 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.035258 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.035258 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.038257 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.038257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198044 Printed all double excitations greater than 0.027904 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= 1.012795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825199 22.454807 2 0.958497 26.082017 3 1.012793 27.559500 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.618390374947396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1766 % Double Excitation Contribution (+/-): 0.1441 % / 0.6793 % ||T1||/||T2|| : 10.9751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.500061 | | 1 1 | 2 2 | 7 | | -0.238632 | | 5 5 | 1 1 | 15 | | 0.819254 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.024055 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.024055 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.022552 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.022552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199175 Printed all double excitations greater than 0.018148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2410 % Double Excitation Contribution (+/-): 0.3891 % / 1.3699 % ||T1||/||T2|| : 7.4733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.825352 | | 1 1 | 2 2 | 7 | | 0.350026 | | 5 5 | 1 1 | 15 | | -0.375248 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.031097 | | 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.026666 | | 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.026666 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.031201 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.031201 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.044297 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.044297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198233 Printed all double excitations greater than 0.026526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0535 % Double Excitation Contribution (+/-): 0.5345 % / 1.4121 % ||T1||/||T2|| : 7.0974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.224130 | | 1 1 | 2 2 | 7 | | 0.704507 | | 2 2 | 1 1 | 11 | | 0.376697 | | 3 3 | 1 1 | 13 | | 0.376697 | | 5 5 | 1 1 | 15 | | 0.377730 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.035257 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.035257 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.038257 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.038257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198044 Printed all double excitations greater than 0.027904 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= 0.958497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825203 22.454903 2 0.958485 26.081693 Converged root to diff. 0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.672698794946356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1780 % Double Excitation Contribution (+/-): 0.1438 % / 0.6782 % ||T1||/||T2|| : 10.9842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.500042 | | 1 1 | 2 2 | 7 | | -0.238590 | | 5 5 | 1 1 | 15 | | 0.819288 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.024014 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.024014 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.022532 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.022532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2466 % Double Excitation Contribution (+/-): 0.3877 % / 1.3658 % ||T1||/||T2|| : 7.4854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.825414 | | 1 1 | 2 2 | 7 | | 0.349953 | | 5 5 | 1 1 | 15 | | -0.375277 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.031043 | | 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.026604 | | 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.026604 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.031110 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.031110 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.044211 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.044211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198239 Printed all double excitations greater than 0.026484 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.825203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825219 22.455347 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 -107.805964556797392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1819 % Double Excitation Contribution (+/-): 0.1431 % / 0.6750 % ||T1||/||T2|| : 11.0110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.499985 | | 1 1 | 2 2 | 7 | | -0.238529 | | 5 5 | 1 1 | 15 | | 0.819369 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.023906 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.023906 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.022444 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.022444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018089 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 1.133524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6282916146 17.0966845221 2 0.9453946413 25.7254968135 3 1.1297891008 30.7431252968 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.002891781333517 @@ 2 2 -107.685788754714963 @@ 2 3 -107.501394295228337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8780 % Double Excitation Contribution : 7.1220 % ||T1||/||T2|| : 3.6112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.954183 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.162315 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.105325 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.059764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.192746 Printed all double excitations greater than 0.053374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5646 % Double Excitation Contribution : 5.4354 % ||T1||/||T2|| : 4.1711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.967531 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.072830 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.051730 | | 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.051725 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.082211 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.087310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194489 Printed all double excitations greater than 0.046628 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4038 % Double Excitation Contribution : 4.5962 % ||T1||/||T2|| : 4.5560 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 | 5 | | 0.971319 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.050516 | | 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.062730 | | 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.066964 | | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.067260 | | 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.059732 | | 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.043649 | | 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.047629 | | 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.061043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195350 Printed all double excitations greater than 0.042877 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= 1.129789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628292 17.096699 2 0.945393 25.725457 3 1.129793 30.743239 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.501390111904229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8780 % Double Excitation Contribution : 7.1220 % ||T1||/||T2|| : 3.6112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.954183 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.162315 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.105325 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.059764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.192746 Printed all double excitations greater than 0.053374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5646 % Double Excitation Contribution : 5.4354 % ||T1||/||T2|| : 4.1711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.967531 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.072830 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.051730 | | 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.051725 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.082211 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.087310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194489 Printed all double excitations greater than 0.046628 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4039 % Double Excitation Contribution : 4.5961 % ||T1||/||T2|| : 4.5560 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 | 5 | | 0.971319 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.050516 | | 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.062730 | | 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.066964 | | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.067260 | | 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.059732 | | 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.043649 | | 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.047629 | | 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.061043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195350 Printed all double excitations greater than 0.042877 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= 0.945393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628364 17.098644 2 0.945395 25.725500 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.685788649066083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9535 % Double Excitation Contribution : 7.0465 % ||T1||/||T2|| : 3.6320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.954597 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.161133 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.104441 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.059329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.192825 Printed all double excitations greater than 0.053091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6188 % Double Excitation Contribution : 5.3812 % ||T1||/||T2|| : 4.1932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.967819 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.072512 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.051380 | | 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.051127 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.081689 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.086709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.194544 Printed all double excitations greater than 0.046395 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.628364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628485 17.101943 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.628485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628485 17.101943 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.002698543886609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0614 % Double Excitation Contribution : 6.9386 % ||T1||/||T2|| : 3.6623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.955187 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.159434 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.052794 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.103191 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.058688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.192937 Printed all double excitations greater than 0.052682 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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= 1.107731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5266710688 14.3314488052 2 0.9181854057 24.9850958515 3 1.1046233145 30.0583294188 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.104512327188658 @@ 2 2 -107.712997990242556 @@ 2 3 -107.526560081457305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7833 % Double Excitation Contribution (+/-): 0.2020 % / 1.0147 % ||T1||/||T2|| : 9.0107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.980009 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.028618 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.028383 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.052186 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023217 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027135 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.023670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5822 % Double Excitation Contribution (+/-): 0.2643 % / 1.1535 % ||T1||/||T2|| : 8.3387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.981922 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.023894 | | 2 5 1 5 | 1 3 2 1 | 3 17 | (-) 211 | 0.024994 | | 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.023892 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.042224 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.042241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198577 Printed all double excitations greater than 0.023814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9082 % Double Excitation Contribution (+/-): 0.1739 % / 0.9179 % ||T1||/||T2|| : 9.5179 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 | 5 | | 0.976044 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | 0.025933 | | 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.032881 | | 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | -0.021759 | | 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | 0.024893 | | 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.030780 | | 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.029254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020898 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= 1.104623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526668 14.331378 2 0.918182 24.984991 3 1.104624 30.058354 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.526559160257463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7833 % Double Excitation Contribution (+/-): 0.2020 % / 1.0147 % ||T1||/||T2|| : 9.0107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.980009 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.028618 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.028383 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.052186 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023217 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027135 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.023670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5822 % Double Excitation Contribution (+/-): 0.2643 % / 1.1535 % ||T1||/||T2|| : 8.3387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.981922 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.023894 | | 2 5 1 5 | 1 3 2 1 | 3 17 | (-) 211 | 0.024994 | | 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.023892 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.042224 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.042241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198577 Printed all double excitations greater than 0.023814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9082 % Double Excitation Contribution (+/-): 0.1739 % / 0.9179 % ||T1||/||T2|| : 9.5179 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 | 5 | | 0.976044 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | 0.025933 | | 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.032881 | | 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | -0.021759 | | 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | 0.024893 | | 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.030780 | | 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.029254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020898 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= 0.918182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526702 14.332288 2 0.918178 24.984886 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.713005702381238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7933 % Double Excitation Contribution (+/-): 0.2004 % / 1.0063 % ||T1||/||T2|| : 9.0482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.980076 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.028436 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.028179 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.051826 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023161 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027010 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.023522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5944 % Double Excitation Contribution (+/-): 0.2618 % / 1.1438 % ||T1||/||T2|| : 8.3752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.982007 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.023753 | | 2 5 1 5 | 1 3 2 1 | 3 17 | (-) 211 | 0.024882 | | 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.023810 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.041973 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.041979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198589 Printed all double excitations greater than 0.023712 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.526702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526780 14.334407 Converged root to diff. -0.000078 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.104403623675893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8109 % Double Excitation Contribution (+/-): 0.1977 % / 0.9914 % ||T1||/||T2|| : 9.1158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.980197 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.028123 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.027824 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.051161 | | 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023047 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026816 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.023216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021809 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 1.133524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6282916146 17.0966845221 2 0.9453946413 25.7254968135 3 1.1297891008 30.7431252968 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.002891781333517 @@ 3 2 -107.685788754714949 @@ 3 3 -107.501394295228337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8780 % Double Excitation Contribution : 7.1220 % ||T1||/||T2|| : 3.6112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.954183 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.105325 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.162315 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.059764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.192746 Printed all double excitations greater than 0.053374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5646 % Double Excitation Contribution : 5.4354 % ||T1||/||T2|| : 4.1711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.967531 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.072830 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.051730 | | 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.051725 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.087310 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.082211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194489 Printed all double excitations greater than 0.046628 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4038 % Double Excitation Contribution : 4.5962 % ||T1||/||T2|| : 4.5560 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 | 6 | | 0.971319 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.066964 | | 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.050516 | | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.067260 | | 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.062730 | | 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.059732 | | 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.061043 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.043649 | | 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.047629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195350 Printed all double excitations greater than 0.042877 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= 1.129789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628292 17.096699 2 0.945393 25.725457 3 1.129793 30.743239 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.501390111904229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8780 % Double Excitation Contribution : 7.1220 % ||T1||/||T2|| : 3.6112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.954183 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.105325 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.162315 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.059764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.192746 Printed all double excitations greater than 0.053374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5646 % Double Excitation Contribution : 5.4354 % ||T1||/||T2|| : 4.1711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.967531 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.072830 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.051730 | | 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.051725 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.087310 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.082211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194489 Printed all double excitations greater than 0.046628 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4039 % Double Excitation Contribution : 4.5961 % ||T1||/||T2|| : 4.5560 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 | 6 | | 0.971319 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.066964 | | 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.050516 | | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.067260 | | 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.062730 | | 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.059732 | | 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.061043 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.043649 | | 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.047629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195350 Printed all double excitations greater than 0.042877 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= 0.945393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628364 17.098644 2 0.945395 25.725500 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.685788649066069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9535 % Double Excitation Contribution : 7.0465 % ||T1||/||T2|| : 3.6320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.954597 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.104441 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.161133 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.059329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.192825 Printed all double excitations greater than 0.053091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6188 % Double Excitation Contribution : 5.3812 % ||T1||/||T2|| : 4.1932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.967819 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.072512 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.051380 | | 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.051127 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.086709 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.081689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.194544 Printed all double excitations greater than 0.046395 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.628364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628485 17.101943 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.628485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628485 17.101943 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.002698543886595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0614 % Double Excitation Contribution : 6.9386 % ||T1||/||T2|| : 3.6623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.955187 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.103191 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.159434 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.052794 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.058688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.192937 Printed all double excitations greater than 0.052682 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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= 1.107731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5266710688 14.3314488052 2 0.9181854057 24.9850958515 3 1.1046233145 30.0583294188 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.104512327188658 @@ 3 2 -107.712997990242542 @@ 3 3 -107.526560081457305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7833 % Double Excitation Contribution (+/-): 0.2020 % / 1.0147 % ||T1||/||T2|| : 9.0107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.980009 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.052186 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023217 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.028618 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027135 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.028383 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.023670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5822 % Double Excitation Contribution (+/-): 0.2643 % / 1.1535 % ||T1||/||T2|| : 8.3387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.981922 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | -0.023894 | | 4 5 2 5 | 1 3 1 1 | 5 17 | (-) 213 | 0.024994 | | 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.023892 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.042241 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.042224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198577 Printed all double excitations greater than 0.023814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9082 % Double Excitation Contribution (+/-): 0.1739 % / 0.9179 % ||T1||/||T2|| : 9.5179 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 | 6 | | 0.976044 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | -0.021759 | | 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | 0.025933 | | 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | 0.024893 | | 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.032881 | | 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.030780 | | 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.029254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020898 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= 1.104623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526668 14.331378 2 0.918182 24.984991 3 1.104624 30.058354 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.526559160257477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7833 % Double Excitation Contribution (+/-): 0.2020 % / 1.0147 % ||T1||/||T2|| : 9.0107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.980009 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.052186 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023217 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.028618 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027135 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.028383 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.023670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5822 % Double Excitation Contribution (+/-): 0.2643 % / 1.1535 % ||T1||/||T2|| : 8.3387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.981922 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | -0.023894 | | 4 5 2 5 | 1 3 1 1 | 5 17 | (-) 213 | 0.024994 | | 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.023892 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.042241 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.042224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198577 Printed all double excitations greater than 0.023814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9082 % Double Excitation Contribution (+/-): 0.1739 % / 0.9179 % ||T1||/||T2|| : 9.5179 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 | 6 | | 0.976044 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | -0.021759 | | 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | 0.025933 | | 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | 0.024893 | | 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.032881 | | 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.030780 | | 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.029254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020898 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= 0.918182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526702 14.332288 2 0.918178 24.984886 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.713005702381224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7933 % Double Excitation Contribution (+/-): 0.2004 % / 1.0063 % ||T1||/||T2|| : 9.0482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.980076 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.051826 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023161 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.028436 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027010 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.028179 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.023522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5944 % Double Excitation Contribution (+/-): 0.2618 % / 1.1438 % ||T1||/||T2|| : 8.3752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.982007 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | -0.023753 | | 4 5 2 5 | 1 3 1 1 | 5 17 | (-) 213 | 0.024882 | | 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.023810 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.041979 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.041973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198589 Printed all double excitations greater than 0.023712 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.526702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526780 14.334407 Converged root to diff. -0.000078 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.104403623675879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8109 % Double Excitation Contribution (+/-): 0.1977 % / 0.9914 % ||T1||/||T2|| : 9.1158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.980197 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.051161 | | 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023047 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.028123 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026816 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.027824 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.023216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021809 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 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= 1.113732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0383569692 28.2551304349 2 1.0957282373 29.8162820558 3 1.0986872077 29.8967997361 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.592826426819656 @@ 4 2 -107.535455158648077 @@ 4 3 -107.532496188252310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.2551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3819 % Double Excitation Contribution : 99.6181 % ||T1||/||T2|| : 0.0619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.051889 | | 8 5 | 1 1 | 7 | | 0.032836 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.577750 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.777441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.012359 Printed all double excitations greater than 0.199618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.8163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0031 % Double Excitation Contribution : 3.9969 % ||T1||/||T2|| : 4.9010 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 | 5 | | 0.692813 | | 3 2 | 1 1 | 3 | | 0.692813 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.019225 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008972 | | 3 2 1 1 | 1 1 2 1 | 3 1 | 3 | 0.010047 | | 3 2 1 1 | 2 1 2 1 | 4 1 | 4 | 0.009099 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 14 | -0.008972 | | 3 2 1 1 | 1 1 1 2 | 1 3 | 27 | 0.010047 | | 3 2 1 1 | 2 1 2 2 | 4 3 | 30 | 0.010230 | | 3 2 1 1 | 1 2 1 2 | 1 4 | 40 | 0.009099 | | 3 2 1 1 | 1 2 2 2 | 3 4 | 42 | 0.010230 | | 1 2 3 1 | 2 1 1 1 | 7 1 | 7 | -0.020166 | | 1 2 3 1 | 5 1 1 1 | 10 1 | 10 | 0.015924 | | 1 2 3 1 | 1 1 1 2 | 6 3 | 32 | -0.014641 | | 1 2 3 1 | 2 1 1 2 | 7 3 | 33 | -0.008927 | | 7 2 5 1 | 1 1 1 1 | 11 1 | 11 | 0.023397 | | 7 2 5 1 | 2 1 1 1 | 12 1 | 12 | -0.012346 | | 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.036703 | | 7 2 5 1 | 2 1 1 2 | 12 3 | 38 | -0.012828 | | 3 1 1 2 | 1 1 1 1 | 1 5 | 53 | 0.015924 | | 3 1 1 2 | 1 3 2 1 | 3 7 | 81 | -0.014641 | | 3 1 1 2 | 1 4 1 1 | 1 8 | 92 | 0.020166 | | 3 1 1 2 | 1 4 2 1 | 3 8 | 94 | 0.008927 | | 4 1 2 2 | 1 2 1 1 | 5 6 | 70 | -0.010577 | | 4 1 2 2 | 1 3 1 1 | 5 7 | 83 | -0.012480 | | 1 1 3 2 | 1 1 1 1 | 6 5 | 58 | -0.013334 | | 1 1 3 2 | 1 2 1 1 | 6 6 | 71 | -0.012480 | | 1 1 3 2 | 1 3 1 1 | 6 7 | 84 | -0.012091 | | 1 1 3 2 | 2 3 1 1 | 7 7 | 85 | 0.008356 | | 1 1 3 2 | 5 3 1 1 | 10 7 | 88 | -0.013334 | | 1 1 3 2 | 1 4 1 1 | 6 8 | 97 | -0.008356 | | 7 1 5 2 | 1 3 1 1 | 11 7 | 89 | -0.036815 | | 3 6 1 5 | 1 1 1 1 | 1 11 | 131 | 0.023397 | | 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | 0.036703 | | 3 6 1 5 | 1 2 1 1 | 1 12 | 144 | -0.012346 | | 3 6 1 5 | 1 2 2 1 | 3 12 | 146 | -0.012828 | | 1 6 3 5 | 1 1 1 1 | 6 11 | 136 | -0.036815 | | 4 1 1 1 | 1 2 1 2 | 1 7 | 212 | -0.012896 | | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | -0.038845 | | 4 1 1 1 | 1 4 1 2 | 1 9 | 226 | -0.009544 | | 4 1 1 1 | 1 4 2 2 | 2 9 | 227 | -0.010545 | | 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | 0.020726 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | -0.037085 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 216 | -0.021792 | | 2 1 3 1 | 2 2 1 2 | 6 7 | 217 | -0.008152 | | 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.027791 | | 8 1 5 1 | 1 1 1 2 | 7 6 | 211 | -0.009587 | | 8 1 5 1 | 1 3 1 2 | 7 8 | 225 | -0.011269 | | 2 2 3 2 | 1 2 1 1 | 5 12 | 251 | -0.009587 | | 2 2 3 2 | 2 2 1 1 | 6 12 | 252 | 0.012896 | | 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.020726 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.038845 | | 3 3 2 3 | 1 1 1 1 | 3 13 | 256 | -0.021792 | | 3 3 2 3 | 2 1 1 1 | 4 13 | 257 | 0.008152 | | 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.027791 | | 2 3 3 3 | 1 2 1 1 | 5 14 | 265 | -0.011269 | | 2 3 3 3 | 2 2 1 1 | 6 14 | 266 | -0.009544 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | -0.037085 | | 8 3 5 3 | 1 2 1 1 | 7 14 | 267 | 0.010545 | | 8 6 2 1 | 1 1 1 2 | 7 4 | 361 | 0.015991 | | 5 6 3 1 | 1 1 1 2 | 8 4 | 362 | -0.014063 | | 3 6 5 1 | 1 1 1 1 | 14 1 | 323 | 0.010953 | | 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | 0.036403 | | 3 6 5 1 | 1 2 1 2 | 14 5 | 383 | -0.013756 | | 7 5 1 2 | 1 2 2 1 | 4 8 | 418 | 0.015991 | | 7 5 1 2 | 1 3 2 1 | 4 9 | 433 | -0.014063 | | 3 5 5 2 | 1 2 1 1 | 14 8 | 428 | 0.012960 | | 3 5 5 2 | 1 5 1 1 | 14 11 | 473 | 0.009070 | | 7 2 1 5 | 1 1 1 1 | 1 14 | 505 | 0.010953 | | 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.036403 | | 7 2 1 5 | 2 1 2 1 | 5 14 | 509 | -0.013756 | | 8 2 2 5 | 1 1 1 1 | 7 14 | 511 | 0.012960 | | 5 2 3 5 | 3 1 1 1 | 10 14 | 514 | -0.009070 | | 3 2 5 5 | 2 1 1 1 | 15 14 | 519 | 0.012490 | | 3 2 5 5 | 1 2 1 1 | 14 15 | 533 | 0.012490 | | 8 5 1 1 | 1 2 2 2 | 2 8 | 599 | 0.015329 | | 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | -0.027887 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 617 | 0.019659 | | 7 5 2 1 | 1 2 1 2 | 3 8 | 600 | -0.012543 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.038119 | | 7 5 2 1 | 3 4 1 2 | 5 10 | 620 | 0.024547 | | 6 5 3 1 | 3 6 1 1 | 8 6 | 587 | 0.017276 | | 6 5 3 1 | 1 1 1 2 | 6 7 | 594 | -0.016867 | | 6 5 3 1 | 3 4 1 2 | 8 10 | 623 | 0.009037 | | 4 5 5 1 | 1 6 1 1 | 9 6 | 588 | -0.009351 | | 4 5 5 1 | 1 1 1 2 | 9 7 | 597 | -0.020603 | | 4 5 5 1 | 1 6 1 2 | 9 12 | 642 | -0.008870 | | 8 6 1 2 | 1 1 1 1 | 1 13 | 643 | 0.008282 | | 7 6 2 2 | 3 2 1 1 | 5 14 | 656 | 0.017276 | | 7 6 2 2 | 1 3 1 1 | 3 15 | 663 | -0.020603 | | 6 6 3 2 | 1 2 1 1 | 6 14 | 657 | -0.009351 | | 6 6 3 2 | 1 3 1 1 | 6 15 | 666 | -0.016867 | | 6 6 3 2 | 3 3 1 1 | 8 15 | 668 | 0.015329 | | 4 6 5 2 | 1 3 1 1 | 9 15 | 669 | -0.012543 | | 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.027887 | | 8 7 1 3 | 1 3 2 1 | 2 18 | 689 | 0.019659 | | 7 7 2 3 | 3 3 1 1 | 5 18 | 692 | 0.009037 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.038119 | | 6 7 3 3 | 3 2 1 1 | 8 17 | 686 | 0.024547 | | 7 1 2 5 | 1 2 1 1 | 3 20 | 708 | -0.008870 | | 7 1 2 5 | 2 2 1 1 | 4 20 | 709 | 0.008282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.195962 Printed all double excitations greater than 0.007997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9339 % Double Excitation Contribution : 4.0661 % ||T1||/||T2|| : 4.8574 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 | 5 | | -0.692577 | | 3 2 | 1 1 | 3 | | 0.692577 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.043266 | | 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.043266 | | 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.043465 | | 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.043465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195892 Printed all double excitations greater than 0.040329 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= 1.098687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.038675 28.263774 2 1.095743 29.816685 3 1.098703 29.897219 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.532480768123932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.2638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3821 % Double Excitation Contribution : 99.6179 % ||T1||/||T2|| : 0.0619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.051898 | | 8 5 | 1 1 | 7 | | 0.032848 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.577892 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.777312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.012363 Printed all double excitations greater than 0.199618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.8167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0031 % Double Excitation Contribution : 3.9969 % ||T1||/||T2|| : 4.9010 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 | 5 | | 0.692813 | | 3 2 | 1 1 | 3 | | 0.692813 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.019225 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008972 | | 3 2 1 1 | 1 1 2 1 | 3 1 | 3 | 0.010046 | | 3 2 1 1 | 2 1 2 1 | 4 1 | 4 | 0.009099 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 14 | -0.008972 | | 3 2 1 1 | 1 1 1 2 | 1 3 | 27 | 0.010046 | | 3 2 1 1 | 2 1 2 2 | 4 3 | 30 | 0.010230 | | 3 2 1 1 | 1 2 1 2 | 1 4 | 40 | 0.009099 | | 3 2 1 1 | 1 2 2 2 | 3 4 | 42 | 0.010230 | | 1 2 3 1 | 2 1 1 1 | 7 1 | 7 | -0.020166 | | 1 2 3 1 | 5 1 1 1 | 10 1 | 10 | 0.015924 | | 1 2 3 1 | 1 1 1 2 | 6 3 | 32 | -0.014641 | | 1 2 3 1 | 2 1 1 2 | 7 3 | 33 | -0.008927 | | 7 2 5 1 | 1 1 1 1 | 11 1 | 11 | 0.023398 | | 7 2 5 1 | 2 1 1 1 | 12 1 | 12 | -0.012346 | | 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.036704 | | 7 2 5 1 | 2 1 1 2 | 12 3 | 38 | -0.012829 | | 3 1 1 2 | 1 1 1 1 | 1 5 | 53 | 0.015924 | | 3 1 1 2 | 1 3 2 1 | 3 7 | 81 | -0.014641 | | 3 1 1 2 | 1 4 1 1 | 1 8 | 92 | 0.020166 | | 3 1 1 2 | 1 4 2 1 | 3 8 | 94 | 0.008927 | | 4 1 2 2 | 1 2 1 1 | 5 6 | 70 | -0.010577 | | 4 1 2 2 | 1 3 1 1 | 5 7 | 83 | -0.012480 | | 1 1 3 2 | 1 1 1 1 | 6 5 | 58 | -0.013334 | | 1 1 3 2 | 1 2 1 1 | 6 6 | 71 | -0.012480 | | 1 1 3 2 | 1 3 1 1 | 6 7 | 84 | -0.012091 | | 1 1 3 2 | 2 3 1 1 | 7 7 | 85 | 0.008356 | | 1 1 3 2 | 5 3 1 1 | 10 7 | 88 | -0.013334 | | 1 1 3 2 | 1 4 1 1 | 6 8 | 97 | -0.008356 | | 7 1 5 2 | 1 3 1 1 | 11 7 | 89 | -0.036815 | | 3 6 1 5 | 1 1 1 1 | 1 11 | 131 | 0.023398 | | 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | 0.036704 | | 3 6 1 5 | 1 2 1 1 | 1 12 | 144 | -0.012346 | | 3 6 1 5 | 1 2 2 1 | 3 12 | 146 | -0.012829 | | 1 6 3 5 | 1 1 1 1 | 6 11 | 136 | -0.036815 | | 4 1 1 1 | 1 2 1 2 | 1 7 | 212 | -0.012896 | | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | -0.038845 | | 4 1 1 1 | 1 4 1 2 | 1 9 | 226 | -0.009544 | | 4 1 1 1 | 1 4 2 2 | 2 9 | 227 | -0.010545 | | 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | 0.020726 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | -0.037085 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 216 | -0.021792 | | 2 1 3 1 | 2 2 1 2 | 6 7 | 217 | -0.008152 | | 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.027791 | | 8 1 5 1 | 1 1 1 2 | 7 6 | 211 | -0.009587 | | 8 1 5 1 | 1 3 1 2 | 7 8 | 225 | -0.011269 | | 2 2 3 2 | 1 2 1 1 | 5 12 | 251 | -0.009587 | | 2 2 3 2 | 2 2 1 1 | 6 12 | 252 | 0.012896 | | 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.020726 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.038845 | | 3 3 2 3 | 1 1 1 1 | 3 13 | 256 | -0.021792 | | 3 3 2 3 | 2 1 1 1 | 4 13 | 257 | 0.008152 | | 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.027791 | | 2 3 3 3 | 1 2 1 1 | 5 14 | 265 | -0.011269 | | 2 3 3 3 | 2 2 1 1 | 6 14 | 266 | -0.009544 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | -0.037085 | | 8 3 5 3 | 1 2 1 1 | 7 14 | 267 | 0.010545 | | 8 6 2 1 | 1 1 1 2 | 7 4 | 361 | 0.015992 | | 5 6 3 1 | 1 1 1 2 | 8 4 | 362 | -0.014063 | | 3 6 5 1 | 1 1 1 1 | 14 1 | 323 | 0.010954 | | 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | 0.036400 | | 3 6 5 1 | 1 2 1 2 | 14 5 | 383 | -0.013756 | | 7 5 1 2 | 1 2 2 1 | 4 8 | 418 | 0.015992 | | 7 5 1 2 | 1 3 2 1 | 4 9 | 433 | -0.014063 | | 3 5 5 2 | 1 2 1 1 | 14 8 | 428 | 0.012960 | | 3 5 5 2 | 1 5 1 1 | 14 11 | 473 | 0.009070 | | 7 2 1 5 | 1 1 1 1 | 1 14 | 505 | 0.010954 | | 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.036400 | | 7 2 1 5 | 2 1 2 1 | 5 14 | 509 | -0.013756 | | 8 2 2 5 | 1 1 1 1 | 7 14 | 511 | 0.012960 | | 5 2 3 5 | 3 1 1 1 | 10 14 | 514 | -0.009070 | | 3 2 5 5 | 2 1 1 1 | 15 14 | 519 | 0.012490 | | 3 2 5 5 | 1 2 1 1 | 14 15 | 533 | 0.012490 | | 8 5 1 1 | 1 2 2 2 | 2 8 | 599 | 0.015329 | | 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | -0.027887 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 617 | 0.019659 | | 7 5 2 1 | 1 2 1 2 | 3 8 | 600 | -0.012543 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.038119 | | 7 5 2 1 | 3 4 1 2 | 5 10 | 620 | 0.024547 | | 6 5 3 1 | 3 6 1 1 | 8 6 | 587 | 0.017277 | | 6 5 3 1 | 1 1 1 2 | 6 7 | 594 | -0.016867 | | 6 5 3 1 | 3 4 1 2 | 8 10 | 623 | 0.009037 | | 4 5 5 1 | 1 6 1 1 | 9 6 | 588 | -0.009351 | | 4 5 5 1 | 1 1 1 2 | 9 7 | 597 | -0.020603 | | 4 5 5 1 | 1 6 1 2 | 9 12 | 642 | -0.008870 | | 8 6 1 2 | 1 1 1 1 | 1 13 | 643 | 0.008282 | | 7 6 2 2 | 3 2 1 1 | 5 14 | 656 | 0.017277 | | 7 6 2 2 | 1 3 1 1 | 3 15 | 663 | -0.020603 | | 6 6 3 2 | 1 2 1 1 | 6 14 | 657 | -0.009351 | | 6 6 3 2 | 1 3 1 1 | 6 15 | 666 | -0.016867 | | 6 6 3 2 | 3 3 1 1 | 8 15 | 668 | 0.015329 | | 4 6 5 2 | 1 3 1 1 | 9 15 | 669 | -0.012543 | | 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.027887 | | 8 7 1 3 | 1 3 2 1 | 2 18 | 689 | 0.019659 | | 7 7 2 3 | 3 3 1 1 | 5 18 | 692 | 0.009037 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.038119 | | 6 7 3 3 | 3 2 1 1 | 8 17 | 686 | 0.024547 | | 7 1 2 5 | 1 2 1 1 | 3 20 | 708 | -0.008870 | | 7 1 2 5 | 2 2 1 1 | 4 20 | 709 | 0.008282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.195962 Printed all double excitations greater than 0.007997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9339 % Double Excitation Contribution : 4.0661 % ||T1||/||T2|| : 4.8574 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 | 5 | | -0.692577 | | 3 2 | 1 1 | 3 | | 0.692577 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.043266 | | 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.043266 | | 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.043465 | | 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.043465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195892 Printed all double excitations greater than 0.040329 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= 1.095743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.038736 28.265453 2 1.095749 29.816848 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.535434359787146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.2655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3821 % Double Excitation Contribution : 99.6179 % ||T1||/||T2|| : 0.0619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.051898 | | 8 5 | 1 1 | 7 | | 0.032848 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.577892 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.777312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.012364 Printed all double excitations greater than 0.199617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.8168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0052 % Double Excitation Contribution : 3.9948 % ||T1||/||T2|| : 4.9023 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 | 5 | | 0.692820 | | 3 2 | 1 1 | 3 | | 0.692820 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.019223 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008969 | | 3 2 1 1 | 1 1 2 1 | 3 1 | 3 | 0.010039 | | 3 2 1 1 | 2 1 2 1 | 4 1 | 4 | 0.009098 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 14 | -0.008969 | | 3 2 1 1 | 1 1 1 2 | 1 3 | 27 | 0.010039 | | 3 2 1 1 | 2 1 2 2 | 4 3 | 30 | 0.010233 | | 3 2 1 1 | 1 2 1 2 | 1 4 | 40 | 0.009098 | | 3 2 1 1 | 1 2 2 2 | 3 4 | 42 | 0.010233 | | 1 2 3 1 | 2 1 1 1 | 7 1 | 7 | -0.020164 | | 1 2 3 1 | 5 1 1 1 | 10 1 | 10 | 0.015922 | | 1 2 3 1 | 1 1 1 2 | 6 3 | 32 | -0.014639 | | 1 2 3 1 | 2 1 1 2 | 7 3 | 33 | -0.008925 | | 7 2 5 1 | 1 1 1 1 | 11 1 | 11 | 0.023389 | | 7 2 5 1 | 2 1 1 1 | 12 1 | 12 | -0.012345 | | 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.036681 | | 7 2 5 1 | 2 1 1 2 | 12 3 | 38 | -0.012821 | | 3 1 1 2 | 1 1 1 1 | 1 5 | 53 | 0.015922 | | 3 1 1 2 | 1 3 2 1 | 3 7 | 81 | -0.014639 | | 3 1 1 2 | 1 4 1 1 | 1 8 | 92 | 0.020164 | | 3 1 1 2 | 1 4 2 1 | 3 8 | 94 | 0.008925 | | 4 1 2 2 | 1 2 1 1 | 5 6 | 70 | -0.010573 | | 4 1 2 2 | 1 3 1 1 | 5 7 | 83 | -0.012472 | | 1 1 3 2 | 1 1 1 1 | 6 5 | 58 | -0.013331 | | 1 1 3 2 | 1 2 1 1 | 6 6 | 71 | -0.012472 | | 1 1 3 2 | 1 3 1 1 | 6 7 | 84 | -0.012085 | | 1 1 3 2 | 2 3 1 1 | 7 7 | 85 | 0.008354 | | 1 1 3 2 | 5 3 1 1 | 10 7 | 88 | -0.013331 | | 1 1 3 2 | 1 4 1 1 | 6 8 | 97 | -0.008354 | | 7 1 5 2 | 1 3 1 1 | 11 7 | 89 | -0.036804 | | 3 6 1 5 | 1 1 1 1 | 1 11 | 131 | 0.023389 | | 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | 0.036681 | | 3 6 1 5 | 1 2 1 1 | 1 12 | 144 | -0.012345 | | 3 6 1 5 | 1 2 2 1 | 3 12 | 146 | -0.012821 | | 1 6 3 5 | 1 1 1 1 | 6 11 | 136 | -0.036804 | | 4 1 1 1 | 1 2 1 2 | 1 7 | 212 | -0.012895 | | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | -0.038835 | | 4 1 1 1 | 1 4 1 2 | 1 9 | 226 | -0.009544 | | 4 1 1 1 | 1 4 2 2 | 2 9 | 227 | -0.010544 | | 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | 0.020719 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | -0.037072 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 216 | -0.021785 | | 2 1 3 1 | 2 2 1 2 | 6 7 | 217 | -0.008151 | | 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.027784 | | 8 1 5 1 | 1 1 1 2 | 7 6 | 211 | -0.009586 | | 8 1 5 1 | 1 3 1 2 | 7 8 | 225 | -0.011267 | | 2 2 3 2 | 1 2 1 1 | 5 12 | 251 | -0.009586 | | 2 2 3 2 | 2 2 1 1 | 6 12 | 252 | 0.012895 | | 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.020719 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.038835 | | 3 3 2 3 | 1 1 1 1 | 3 13 | 256 | -0.021785 | | 3 3 2 3 | 2 1 1 1 | 4 13 | 257 | 0.008151 | | 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.027784 | | 2 3 3 3 | 1 2 1 1 | 5 14 | 265 | -0.011267 | | 2 3 3 3 | 2 2 1 1 | 6 14 | 266 | -0.009544 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | -0.037072 | | 8 3 5 3 | 1 2 1 1 | 7 14 | 267 | 0.010544 | | 8 6 2 1 | 1 1 1 2 | 7 4 | 361 | 0.015986 | | 5 6 3 1 | 1 1 1 2 | 8 4 | 362 | -0.014063 | | 3 6 5 1 | 1 1 1 1 | 14 1 | 323 | 0.010951 | | 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | 0.036379 | | 3 6 5 1 | 1 2 1 2 | 14 5 | 383 | -0.013749 | | 7 5 1 2 | 1 2 2 1 | 4 8 | 418 | 0.015986 | | 7 5 1 2 | 1 3 2 1 | 4 9 | 433 | -0.014063 | | 3 5 5 2 | 1 2 1 1 | 14 8 | 428 | 0.012960 | | 3 5 5 2 | 1 5 1 1 | 14 11 | 473 | 0.009069 | | 7 2 1 5 | 1 1 1 1 | 1 14 | 505 | 0.010951 | | 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.036379 | | 7 2 1 5 | 2 1 2 1 | 5 14 | 509 | -0.013749 | | 8 2 2 5 | 1 1 1 1 | 7 14 | 511 | 0.012960 | | 5 2 3 5 | 3 1 1 1 | 10 14 | 514 | -0.009069 | | 3 2 5 5 | 2 1 1 1 | 15 14 | 519 | 0.012493 | | 3 2 5 5 | 1 2 1 1 | 14 15 | 533 | 0.012493 | | 8 5 1 1 | 1 2 2 2 | 2 8 | 599 | 0.015322 | | 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | -0.027880 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 617 | 0.019660 | | 7 5 2 1 | 1 2 1 2 | 3 8 | 600 | -0.012541 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.038110 | | 7 5 2 1 | 3 4 1 2 | 5 10 | 620 | 0.024547 | | 6 5 3 1 | 3 6 1 1 | 8 6 | 587 | 0.017266 | | 6 5 3 1 | 1 1 1 2 | 6 7 | 594 | -0.016864 | | 6 5 3 1 | 3 4 1 2 | 8 10 | 623 | 0.009035 | | 4 5 5 1 | 1 6 1 1 | 9 6 | 588 | -0.009350 | | 4 5 5 1 | 1 1 1 2 | 9 7 | 597 | -0.020599 | | 4 5 5 1 | 1 6 1 2 | 9 12 | 642 | -0.008871 | | 8 6 1 2 | 1 1 1 1 | 1 13 | 643 | 0.008282 | | 7 6 2 2 | 3 2 1 1 | 5 14 | 656 | 0.017266 | | 7 6 2 2 | 1 3 1 1 | 3 15 | 663 | -0.020599 | | 6 6 3 2 | 1 2 1 1 | 6 14 | 657 | -0.009350 | | 6 6 3 2 | 1 3 1 1 | 6 15 | 666 | -0.016864 | | 6 6 3 2 | 3 3 1 1 | 8 15 | 668 | 0.015322 | | 4 6 5 2 | 1 3 1 1 | 9 15 | 669 | -0.012541 | | 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.027880 | | 8 7 1 3 | 1 3 2 1 | 2 18 | 689 | 0.019660 | | 7 7 2 3 | 3 3 1 1 | 5 18 | 692 | 0.009035 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.038110 | | 6 7 3 3 | 3 2 1 1 | 8 17 | 686 | 0.024547 | | 7 1 2 5 | 1 2 1 1 | 3 20 | 708 | -0.008871 | | 7 1 2 5 | 2 2 1 1 | 4 20 | 709 | 0.008282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.195964 Printed all double excitations greater than 0.007995 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.038736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.039912 28.297441 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.039912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.039888 28.296793 Converged root to diff. 0.000024 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.591295352003712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.2968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3839 % Double Excitation Contribution : 99.6161 % ||T1||/||T2|| : 0.0621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.052000 | | 8 5 | 1 1 | 7 | | 0.032941 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.578636 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.776682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.012392 Printed all double excitations greater than 0.199616 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 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= 1.102371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0083120980 27.4375679034 2 1.0732415193 29.2043873322 3 1.0995590935 29.9205249540 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.622871297936143 @@ 4 2 -107.557941876664358 @@ 4 3 -107.531624302510522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.4376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0191 % Double Excitation Contribution (+/-): 0.6509 % / 99.3300 % ||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 | 5 | | 0.009762 | | 3 2 | 1 1 | 3 | | -0.009762 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.571628 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.778406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.002763 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.2044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9507 % Double Excitation Contribution (+/-): 0.1489 % / 0.9004 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.703335 | | 3 2 | 1 1 | 3 | | 0.703335 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004455 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004689 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004455 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005214 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004689 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005214 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.006855 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.007840 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005353 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.010578 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.006217 | | 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004631 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006386 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012005 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.006517 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.019164 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.006599 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005353 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.010578 | | 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004631 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.006855 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.006217 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.007840 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.007152 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | -0.008338 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.007152 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.009214 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.010633 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.019026 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006386 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.012005 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.019164 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.006517 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.006599 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.009214 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.010633 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.019026 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006725 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.015394 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004932 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005357 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.009312 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.010833 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004458 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.014045 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005751 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011368 | | 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004224 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.008005 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.014420 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.004699 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.004106 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.005907 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005751 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.004699 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006725 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.009312 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.010833 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.015394 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011368 | | 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004224 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004458 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.008005 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.014420 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.004106 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.005907 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004932 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.014045 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005357 | | 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | 0.008742 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.007061 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.006064 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020100 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.007417 | | 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | -0.008742 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.007061 | | 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004648 | | 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004966 | | 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004449 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.006064 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020100 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.007417 | | 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004966 | | 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004449 | | 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004648 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006397 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006397 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.007913 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.011014 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.006384 | | 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.009103 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.017493 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.009560 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.010356 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.004157 | | 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | -0.005124 | | 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.005685 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.008945 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.006184 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.004157 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.010356 | | 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | 0.006184 | | 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | 0.005685 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.007913 | | 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | 0.009103 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.011014 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | -0.006384 | | 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | -0.005124 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.008945 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.017493 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.009560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.004097 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7916 % Double Excitation Contribution (+/-): 0.1638 % / 1.0446 % ||T1||/||T2|| : 9.0417 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 | 5 | | -0.702818 | | 3 2 | 1 1 | 3 | | 0.702818 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.010046 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004559 | | 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | -0.005486 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004785 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | 0.004559 | | 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | -0.006817 | | 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | -0.005486 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005361 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | -0.004785 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | -0.005361 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.007215 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008123 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.008123 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.006574 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.007401 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.013372 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.006710 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.020351 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.006666 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | -0.008123 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.007215 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | -0.006574 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | -0.008123 | | 4 1 2 2 | 1 2 1 1 | 5 6 | (-) 70 | -0.005733 | | 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.005315 | | 4 1 2 2 | 1 3 1 1 | 5 7 | (-) 83 | -0.006729 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | -0.004603 | | 1 1 3 2 | 1 2 1 1 | 6 6 | (-) 71 | -0.006729 | | 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | -0.006472 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.004603 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004603 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.004603 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.009806 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.012524 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.020360 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | -0.007401 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | -0.013372 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | -0.020351 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | 0.006710 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | 0.006666 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.009806 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.012524 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.020360 | | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.006759 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006766 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.017795 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.005015 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005452 | | 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | -0.006766 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.009059 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.010726 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004493 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.015524 | | 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | 0.006766 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005899 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011311 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.007691 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.014435 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.005105 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.005789 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005899 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | -0.005105 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | 0.006766 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.009059 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.010726 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.017795 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | -0.011311 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | -0.004493 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | -0.007691 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | 0.014435 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.005789 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | -0.005015 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.015524 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | 0.005452 | | 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | -0.005452 | | 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | 0.005452 | | 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | 0.009072 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.007448 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | -0.005773 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.020728 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | 0.007450 | | 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.009072 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.007448 | | 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | -0.005101 | | 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | 0.004556 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005773 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020728 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.007450 | | 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.005101 | | 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004556 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006644 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | -0.006644 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008411 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.010471 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.006506 | | 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.007646 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.020164 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.012253 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.009812 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.004998 | | 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | -0.004405 | | 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.005234 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.010470 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.011093 | | 4 5 5 1 | 1 6 1 2 | 9 12 | (-) 642 | 0.004671 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.004998 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.009812 | | 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | -0.011093 | | 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.005234 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.008411 | | 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.007646 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.010471 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.006506 | | 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.004405 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.010470 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.020164 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.012253 | | 7 1 2 5 | 1 2 1 1 | 3 20 | (-) 708 | -0.004671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.004397 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= 1.099559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.008373 27.439222 2 1.073243 29.204419 3 1.099560 29.920557 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.531623123802916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.4392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0191 % Double Excitation Contribution (+/-): 0.6509 % / 99.3300 % ||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 | 5 | | 0.009767 | | 3 2 | 1 1 | 3 | | -0.009767 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.571628 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.778406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.002765 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.2044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9507 % Double Excitation Contribution (+/-): 0.1489 % / 0.9004 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.703335 | | 3 2 | 1 1 | 3 | | 0.703335 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004455 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004689 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004455 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005214 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004689 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005214 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.006855 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.007840 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005353 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.010578 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.006217 | | 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004631 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006386 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012005 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.006517 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.019164 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.006599 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005353 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.010578 | | 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004631 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.006855 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.006217 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.007840 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.007152 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | -0.008338 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.007152 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.009214 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.010633 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.019026 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006386 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.012005 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.019164 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.006517 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.006599 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.009214 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.010633 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.019026 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006725 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.015394 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004932 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005357 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.009312 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.010833 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004458 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.014045 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005751 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011368 | | 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004224 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.008005 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.014420 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.004699 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.004106 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.005907 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005751 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.004699 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006725 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.009312 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.010833 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.015394 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011368 | | 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004224 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004458 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.008005 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.014420 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.004106 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.005907 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004932 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.014045 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005357 | | 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | 0.008742 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.007061 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.006064 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020100 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.007417 | | 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | -0.008742 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.007061 | | 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004648 | | 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004966 | | 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004449 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.006064 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020100 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.007417 | | 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004966 | | 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004449 | | 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004648 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006397 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006397 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.007913 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.011014 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.006384 | | 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.009103 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.017493 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.009560 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.010356 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.004157 | | 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | -0.005124 | | 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.005685 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.008945 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.006184 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.004157 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.010356 | | 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | 0.006184 | | 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | 0.005685 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.007913 | | 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | 0.009103 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.011014 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | -0.006384 | | 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | -0.005124 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.008945 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.017493 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.009560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.004097 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7916 % Double Excitation Contribution (+/-): 0.1638 % / 1.0446 % ||T1||/||T2|| : 9.0417 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 | 5 | | -0.702818 | | 3 2 | 1 1 | 3 | | 0.702818 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.010046 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004559 | | 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | -0.005486 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004785 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | 0.004559 | | 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | -0.006817 | | 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | -0.005486 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005361 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | -0.004785 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | -0.005361 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.007215 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008123 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.008123 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.006574 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.007401 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.013372 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.006710 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.020351 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.006666 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | -0.008123 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.007215 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | -0.006574 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | -0.008123 | | 4 1 2 2 | 1 2 1 1 | 5 6 | (-) 70 | -0.005733 | | 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.005315 | | 4 1 2 2 | 1 3 1 1 | 5 7 | (-) 83 | -0.006729 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | -0.004603 | | 1 1 3 2 | 1 2 1 1 | 6 6 | (-) 71 | -0.006729 | | 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | -0.006472 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.004603 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004603 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.004603 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.009806 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.012524 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.020360 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | -0.007401 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | -0.013372 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | -0.020351 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | 0.006710 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | 0.006666 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.009806 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.012524 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.020360 | | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.006760 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006766 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.017795 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.005015 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005452 | | 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | -0.006766 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.009059 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.010726 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004493 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.015524 | | 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | 0.006766 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005899 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011311 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.007691 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.014435 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.005105 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.005789 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005899 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | -0.005105 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | 0.006766 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.009059 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.010726 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.017795 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | -0.011311 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | -0.004493 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | -0.007691 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | 0.014435 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.005789 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | -0.005015 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.015524 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | 0.005452 | | 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | -0.005452 | | 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | 0.005452 | | 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | 0.009072 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.007448 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | -0.005773 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.020728 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | 0.007450 | | 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.009072 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.007448 | | 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | -0.005101 | | 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | 0.004556 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005773 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020728 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.007450 | | 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.005101 | | 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004556 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006644 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | -0.006644 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008411 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.010471 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.006506 | | 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.007646 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.020164 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.012253 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.009812 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.004998 | | 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | -0.004405 | | 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.005234 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.010470 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.011093 | | 4 5 5 1 | 1 6 1 2 | 9 12 | (-) 642 | 0.004671 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.004998 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.009812 | | 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | -0.011093 | | 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.005234 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.008411 | | 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.007646 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.010471 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.006506 | | 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.004405 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.010470 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.020164 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.012253 | | 7 1 2 5 | 1 2 1 1 | 3 20 | (-) 708 | -0.004671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.004397 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= 1.073243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.008937 27.454583 2 1.073274 29.205262 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.557909716896944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.4546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0192 % Double Excitation Contribution (+/-): 0.6514 % / 99.3294 % ||T1||/||T2|| : 0.0139 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 | 5 | | 0.009789 | | 3 2 | 1 1 | 3 | | -0.009789 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.571958 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.778120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.002771 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.2053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9518 % Double Excitation Contribution (+/-): 0.1487 % / 0.8994 % ||T1||/||T2|| : 9.7162 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 | 5 | | 0.703339 | | 3 2 | 1 1 | 3 | | 0.703339 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004451 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004687 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004451 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005216 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004687 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005216 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.006852 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.007839 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005352 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.010576 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.006211 | | 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004630 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006382 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.011996 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.006514 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.019148 | | 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.006597 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005352 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.010576 | | 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004630 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.006852 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.006211 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.007839 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.007150 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | -0.008337 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.007150 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.009208 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.010627 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.019018 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006382 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.011996 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.019148 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.006514 | | 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.006597 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.009208 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.010627 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.019018 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006724 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.015381 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004931 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005357 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.009306 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.010828 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004457 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.014034 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005750 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011362 | | 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004222 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.007999 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.014414 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.004698 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.004104 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.005908 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005750 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.004698 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006724 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.009306 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.010828 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.015381 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011362 | | 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004222 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004457 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.007999 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.014414 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.004104 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.005908 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004931 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.014034 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005357 | | 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | 0.008732 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.007063 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.006059 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020079 | | 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.007413 | | 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | -0.008732 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.007063 | | 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004648 | | 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004963 | | 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004449 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.006059 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020079 | | 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.007413 | | 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004963 | | 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004449 | | 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004648 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006398 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006398 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.007905 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.011005 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.006383 | | 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.009097 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.017487 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.009560 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.010339 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.004165 | | 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | -0.005122 | | 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.005684 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.008938 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.006184 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.004165 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.010339 | | 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | 0.006184 | | 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | 0.005684 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.007905 | | 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | 0.009097 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.011005 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | -0.006383 | | 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | -0.005122 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.008938 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.017487 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.009560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.004095 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.008937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.010279 27.491097 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.010279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.010252 27.490349 Converged root to diff. 0.000027 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.620931610591512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.4903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0194 % Double Excitation Contribution (+/-): 0.6522 % / 99.3284 % ||T1||/||T2|| : 0.0139 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 | 5 | | 0.009844 | | 3 2 | 1 1 | 3 | | -0.009844 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.572688 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.777503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.002787 Printed all double excitations greater than 0.199981 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 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= 0.892771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7011260481 19.0786102735 2 0.8458059348 23.0155502599 3 0.8890835395 24.1931937889 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.930057347916375 @@ 5 2 -107.785377461144407 @@ 5 3 -107.742099856451233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3180 % Double Excitation Contribution : 3.6820 % ||T1||/||T2|| : 5.1146 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 | 13 | | 0.686772 | | 7 3 | 1 1 | 16 | | -0.686772 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079732 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196283 Printed all double excitations greater than 0.038377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5287 % Double Excitation Contribution : 4.4713 % ||T1||/||T2|| : 4.6222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 20 | | -0.215325 | | 5 1 | 1 2 | 7 | | 0.578269 | | 6 2 | 1 1 | 13 | | -0.531156 | | 7 3 | 1 1 | 16 | | -0.531156 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.042505 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.050481 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.069406 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.069406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195478 Printed all double excitations greater than 0.042291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8949 % Double Excitation Contribution : 5.1051 % ||T1||/||T2|| : 4.3114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.280456 | | 5 1 | 1 2 | 7 | | 0.729629 | | 6 2 | 1 1 | 13 | | 0.388998 | | 7 3 | 1 1 | 16 | | 0.388998 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.059685 | | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.045200 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.066182 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.075711 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.075711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.194828 Printed all double excitations greater than 0.045189 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= 0.889084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.701132 19.078760 2 0.845809 23.015630 3 0.889086 24.193247 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -107.742097887928225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3180 % Double Excitation Contribution : 3.6820 % ||T1||/||T2|| : 5.1146 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 | 13 | | 0.686772 | | 7 3 | 1 1 | 16 | | -0.686772 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079732 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196283 Printed all double excitations greater than 0.038377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5285 % Double Excitation Contribution : 4.4715 % ||T1||/||T2|| : 4.6221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 20 | | -0.215312 | | 5 1 | 1 2 | 7 | | 0.578330 | | 6 2 | 1 1 | 13 | | -0.531123 | | 7 3 | 1 1 | 16 | | -0.531123 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.042510 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.050487 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.069403 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.069403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195477 Printed all double excitations greater than 0.042292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8950 % Double Excitation Contribution : 5.1050 % ||T1||/||T2|| : 4.3115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.280451 | | 5 1 | 1 2 | 7 | | 0.729581 | | 6 2 | 1 1 | 13 | | 0.389041 | | 7 3 | 1 1 | 16 | | 0.389041 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.059681 | | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.045196 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.066178 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.075709 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.075709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.194828 Printed all double excitations greater than 0.045188 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= 0.845809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.701202 19.080666 2 0.845860 23.017021 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -107.785323425968741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3266 % Double Excitation Contribution : 3.6734 % ||T1||/||T2|| : 5.1208 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 | 13 | | 0.686802 | | 7 3 | 1 1 | 16 | | -0.686802 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079539 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196292 Printed all double excitations greater than 0.038332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5399 % Double Excitation Contribution : 4.4601 % ||T1||/||T2|| : 4.6283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 20 | | -0.215355 | | 5 1 | 1 2 | 7 | | 0.578499 | | 6 2 | 1 1 | 13 | | -0.531077 | | 7 3 | 1 1 | 16 | | -0.531077 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.042468 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.050426 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.069204 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.069204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195489 Printed all double excitations greater than 0.042238 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.701202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.701422 19.086653 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.701422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.701421 19.086645 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -107.929762081231289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3521 % Double Excitation Contribution : 3.6479 % ||T1||/||T2|| : 5.1393 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 | 13 | | 0.686892 | | 7 3 | 1 1 | 16 | | -0.686892 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.078954 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.078954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196318 Printed all double excitations greater than 0.038199 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 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= 0.810270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6139577901 16.7066413138 2 0.6578153099 17.9000651367 3 0.8098024203 22.0358447923 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.017225605928047 @@ 5 2 -107.973368086085486 @@ 5 3 -107.821380975702141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4466 % Double Excitation Contribution (+/-): 0.1366 % / 0.4167 % ||T1||/||T2|| : 13.4055 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 | 13 | | 0.686266 | | 7 3 | 1 1 | 16 | | 0.686266 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003081 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003202 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003081 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.004170 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.004170 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003202 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004569 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.005924 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004858 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004579 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003507 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004509 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005040 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008167 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.006043 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.009840 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003079 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003426 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.013479 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.010605 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003513 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003067 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.007708 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.005055 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004569 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004579 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.006043 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.009840 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003079 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003426 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007187 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.010605 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.008602 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013479 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.005924 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004858 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003507 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004509 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005040 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008167 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.007870 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004586 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003067 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003513 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.003105 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003280 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.003280 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005038 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004075 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005038 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.007708 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005055 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004075 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004908 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004483 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.004203 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004368 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003483 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007900 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007900 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.003021 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011273 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011273 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006583 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005133 | | 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003483 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.003076 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003162 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004069 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004350 | | 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.003310 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.003078 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003522 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003124 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003681 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003978 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006780 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009822 | | 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003279 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004393 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.006437 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.009097 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003585 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004987 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009822 | | 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003279 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003427 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007559 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005334 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004908 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004483 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004203 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004368 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011273 | | 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003483 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003483 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007900 | | 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003021 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011273 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006583 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005133 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003076 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003162 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004069 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007900 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004350 | | 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.003310 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003078 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003522 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003681 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009822 | | 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003279 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.006437 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009097 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003585 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004987 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004393 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003978 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006780 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009822 | | 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003279 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003124 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007559 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003427 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005334 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004579 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004579 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.007187 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004586 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.008602 | | 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.003105 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.007870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.002976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4145 % Double Excitation Contribution (+/-): 0.1120 % / 0.4734 % ||T1||/||T2|| : 13.0310 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 | 13 | | -0.692067 | | 7 3 | 1 1 | 16 | | 0.692067 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003260 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003200 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003260 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003405 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003405 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003200 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004730 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.011034 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.008511 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.005417 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004678 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003913 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004141 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004972 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.007964 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.006385 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.010952 | | 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003142 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.003627 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013722 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.008592 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003437 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.010307 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005564 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006721 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005479 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004730 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004678 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.006385 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.010952 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003627 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.008458 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008592 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003421 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.011034 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013722 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003778 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.008511 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005417 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003913 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004141 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004972 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007964 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.004088 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.010307 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003474 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005564 | | 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003142 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003437 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003778 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.003197 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.003197 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004770 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.003724 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004770 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006721 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005479 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003724 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.005050 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004570 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004293 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004304 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003085 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003435 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007970 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | -0.003330 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011505 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.006683 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006488 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.005364 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003320 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003474 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004189 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004641 | | 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | 0.003390 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003134 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.003442 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003565 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005473 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003971 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006945 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003452 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009594 | | 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | -0.003169 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004283 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.004029 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.006575 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010228 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.004071 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.005380 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003245 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003906 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005245 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.005050 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004570 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004293 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004304 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.006683 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003085 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003435 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007970 | | 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003330 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011505 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006488 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005364 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003320 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003474 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004189 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004641 | | 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.003390 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004283 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003134 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003442 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003565 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005473 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009594 | | 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003169 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003906 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.006575 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.010228 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.004071 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.005380 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004029 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003971 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006945 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003452 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003245 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005245 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004623 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006901 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003137 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.005138 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003362 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006657 | | 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003242 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004623 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006901 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003137 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.005138 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.008458 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003474 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003421 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003362 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006657 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004088 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.003061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9032 % Double Excitation Contribution (+/-): 0.1906 % / 0.9063 % ||T1||/||T2|| : 9.4959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.368030 | | 5 1 | 1 2 | 7 | | 0.893785 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.021757 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.030021 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.030021 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.023553 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.023553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020946 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= 0.809802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.613958 16.706643 2 0.657815 17.900069 3 0.809802 22.035835 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -107.821381339275021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4466 % Double Excitation Contribution (+/-): 0.1366 % / 0.4167 % ||T1||/||T2|| : 13.4055 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 | 13 | | 0.686266 | | 7 3 | 1 1 | 16 | | 0.686266 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003081 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003202 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003081 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.004170 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.004170 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003202 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004569 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.005924 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004858 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004579 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003507 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004509 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005040 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008167 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.006043 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.009840 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003079 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003426 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.013479 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.010605 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003513 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003067 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.007708 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.005055 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004569 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004579 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.006043 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.009840 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003079 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003426 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007187 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.010605 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.008602 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013479 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.005924 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004858 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003507 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004509 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005040 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008167 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.007870 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004586 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003067 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003513 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.003105 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003280 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.003280 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005038 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004075 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005038 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.007708 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005055 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004075 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004908 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004483 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.004203 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004368 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003483 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007900 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007900 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.003021 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011273 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011273 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006583 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005133 | | 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003483 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.003076 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003162 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004069 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004350 | | 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.003310 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.003078 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003522 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003124 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003681 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003978 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006780 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009822 | | 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003279 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004393 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.006437 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.009097 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003585 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004987 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009822 | | 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003279 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003427 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007559 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005334 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004908 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004483 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004203 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004368 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011273 | | 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003483 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003483 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007900 | | 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003021 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011273 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006583 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005133 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003076 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003162 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004069 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007900 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004350 | | 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.003310 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003078 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003522 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003681 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009822 | | 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003279 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.006437 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009097 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003585 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004987 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004393 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003978 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006780 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009822 | | 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003279 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003124 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007559 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003427 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005334 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004579 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004579 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.007187 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004586 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.008602 | | 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.003105 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.007870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.002976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4145 % Double Excitation Contribution (+/-): 0.1120 % / 0.4734 % ||T1||/||T2|| : 13.0310 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 | 13 | | -0.692067 | | 7 3 | 1 1 | 16 | | 0.692067 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003260 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003200 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003260 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003405 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003405 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003200 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004730 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.011034 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.008511 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.005417 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004678 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003913 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004141 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004972 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.007964 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.006385 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.010952 | | 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003142 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.003627 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013722 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.008592 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003437 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.010307 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005564 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006721 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005479 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004730 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004678 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.006385 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.010952 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003627 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.008458 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008592 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003421 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.011034 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013722 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003778 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.008511 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005417 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003913 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004141 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004972 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007964 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.004088 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.010307 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003474 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005564 | | 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003142 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003437 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003778 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.003197 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.003197 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004770 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.003724 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004770 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006721 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005479 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003724 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.005050 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004570 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004293 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004304 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003085 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003435 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007970 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | -0.003330 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011505 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.006683 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006488 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.005364 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003320 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003474 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004189 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004641 | | 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | 0.003390 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003134 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.003442 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003565 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005473 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003971 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006945 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003452 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009594 | | 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | -0.003169 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004283 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.004029 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.006575 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010228 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.004071 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.005380 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003245 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003906 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005245 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.005050 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004570 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004293 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004304 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.006683 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003085 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003435 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007970 | | 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003330 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011505 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006488 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005364 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003320 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003474 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004189 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004641 | | 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.003390 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004283 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003134 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003442 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003565 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005473 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009594 | | 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003169 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003906 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.006575 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.010228 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.004071 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.005380 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004029 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003971 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006945 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003452 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003245 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005245 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004623 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006901 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003137 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.005138 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003362 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006657 | | 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003242 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004623 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006901 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003137 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.005138 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.008458 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003474 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003421 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003362 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006657 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004088 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.003061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9032 % Double Excitation Contribution (+/-): 0.1906 % / 0.9063 % ||T1||/||T2|| : 9.4959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.368030 | | 5 1 | 1 2 | 7 | | 0.893785 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.021757 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.030021 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.030021 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.023553 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.023553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020946 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= 0.657815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614030 16.708618 2 0.657917 17.902830 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= 0.657917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614030 16.708618 2 0.657917 17.902829 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -107.973266526356639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4483 % Double Excitation Contribution (+/-): 0.1361 % / 0.4156 % ||T1||/||T2|| : 13.4260 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 | 13 | | 0.686271 | | 7 3 | 1 1 | 16 | | 0.686271 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003079 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003200 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003079 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.004167 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.004167 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003200 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004552 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.005901 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004855 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004573 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003498 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004498 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005032 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008154 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.006012 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.009803 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003078 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003426 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.013443 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.010571 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003515 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003068 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.007695 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.005051 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004552 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004573 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.006012 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.009803 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003078 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003426 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007153 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.010571 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.008600 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013443 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.005901 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004855 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003498 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004498 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005032 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008154 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.007853 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004583 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003068 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003515 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.003105 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003278 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.003278 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005038 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004073 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005038 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.007695 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005051 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004073 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004899 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004479 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.004192 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004366 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003482 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007895 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007895 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.003012 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011263 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011263 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006567 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005127 | | 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003482 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.003070 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003159 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004068 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004345 | | 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.003301 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.003075 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003522 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003122 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003680 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003974 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006775 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009817 | | 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003278 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004388 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.006410 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.009076 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003575 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004983 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009817 | | 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003278 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003425 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007554 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005334 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004899 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004479 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004192 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004366 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011263 | | 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003482 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003482 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007895 | | 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003012 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011263 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006567 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005127 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003070 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003159 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004068 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007895 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004345 | | 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.003301 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003075 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003522 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003680 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009817 | | 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003278 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.006410 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009076 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003575 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004983 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004388 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003974 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006775 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009817 | | 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003278 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003122 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007554 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003425 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005334 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004573 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004573 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.007153 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004583 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.008600 | | 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.003105 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.007853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.002971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4163 % Double Excitation Contribution (+/-): 0.1116 % / 0.4721 % ||T1||/||T2|| : 13.0503 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 | 13 | | -0.692077 | | 7 3 | 1 1 | 16 | | 0.692077 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003258 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003199 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003258 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003402 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003402 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003199 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004714 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.011035 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.008486 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.005413 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004673 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003903 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004130 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004963 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.007953 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.006353 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.010914 | | 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003131 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.003627 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013684 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.008554 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003439 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.010289 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005562 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006707 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005475 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004714 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004673 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.006353 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.010914 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003627 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.008426 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008554 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003414 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.011035 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013684 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003778 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.008486 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005413 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003903 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004130 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004963 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007953 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.004077 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.010289 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003475 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005562 | | 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003131 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003439 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003778 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.003193 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.003193 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004770 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.003722 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004770 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006707 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005475 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003722 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.005043 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004567 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004282 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004303 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003079 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003435 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007965 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | -0.003321 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011495 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.006676 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006476 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.005359 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003314 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003472 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004188 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004635 | | 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | 0.003380 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003131 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.003442 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003564 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005471 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003968 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006941 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003450 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009588 | | 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | -0.003168 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004279 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.004026 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.006546 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010205 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.004060 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.005376 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003245 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003905 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005245 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.005043 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004567 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004282 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004303 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.006676 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003079 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003435 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007965 | | 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003321 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011495 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006476 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005359 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003314 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003472 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004188 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004635 | | 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.003380 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004279 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003131 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003442 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003564 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005471 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009588 | | 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003168 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003905 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.006546 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.010205 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.004060 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.005376 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004026 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003968 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006941 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003450 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003245 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005245 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004620 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006895 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003136 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.005133 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003360 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006653 | | 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003239 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004620 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006895 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003136 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.005133 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.008426 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003475 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003414 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003360 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006653 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004077 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199415 Printed all double excitations greater than 0.003056 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.614030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614050 16.709152 Converged root to diff. -0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.017133324266126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4490 % Double Excitation Contribution (+/-): 0.1360 % / 0.4150 % ||T1||/||T2|| : 13.4349 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 | 13 | | 0.686257 | | 7 3 | 1 1 | 16 | | 0.686257 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003080 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003201 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003080 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.004167 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.004167 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003201 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004552 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.005880 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004854 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004574 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003500 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004500 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005029 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008151 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.005987 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.009774 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003079 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003426 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.013423 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.010552 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003515 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003068 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.007695 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.005051 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004552 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004574 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005987 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.009774 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003079 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003426 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007131 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.010552 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.008602 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013423 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.005880 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004854 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003500 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004500 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005029 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008151 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.007853 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004583 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003068 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003515 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.003105 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003276 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.003276 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005039 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004073 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005039 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.007695 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005051 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004073 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004903 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004480 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.004187 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004367 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003481 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007892 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007892 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.003007 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011262 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011262 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006558 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005123 | | 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003481 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.003068 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003160 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004067 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004338 | | 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.003295 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.003073 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003523 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003122 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003681 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003973 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006770 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009815 | | 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003277 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004389 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.006391 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.009054 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003572 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004976 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009815 | | 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003277 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003425 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007556 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005334 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004903 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004480 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004187 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004367 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011262 | | 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003481 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003481 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007892 | | 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003007 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011262 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006558 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005123 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003068 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003160 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004067 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007892 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004338 | | 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.003295 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003073 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003523 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003681 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009815 | | 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003277 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.006391 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009054 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003572 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004976 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004389 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003973 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006770 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009815 | | 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003277 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003122 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007556 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003425 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005334 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004574 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004574 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.007131 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004583 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.008602 | | 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.003105 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.007853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.002969 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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= 1.062448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5590066420 15.2113445121 2 0.9723719229 26.4595859878 3 1.0589695405 28.8160270344 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.072176753952533 @@ 6 2 -107.658811473125041 @@ 6 3 -107.572213855434939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5306 % Double Excitation Contribution : 5.4694 % ||T1||/||T2|| : 4.1573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.961612 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.136337 | | 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.048305 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.088874 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.050257 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.048225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194454 Printed all double excitations greater than 0.046774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3014 % Double Excitation Contribution : 5.6986 % ||T1||/||T2|| : 4.0679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.966437 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.092416 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.087327 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.073545 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.063112 | | 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.053068 | | 5 4 3 1 | 4 1 1 2 | 11 2 | 625 | 0.048418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.194218 Printed all double excitations greater than 0.047744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1980 % Double Excitation Contribution : 5.8020 % ||T1||/||T2|| : 4.0293 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 | 7 | | 0.966507 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.064810 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.073545 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.059330 | | 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.052199 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.063576 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.092377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.194111 Printed all double excitations greater than 0.048175 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= 1.058970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.559006 15.211315 2 0.972371 26.459567 3 1.058972 28.816102 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 -107.572211083837516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5306 % Double Excitation Contribution : 5.4694 % ||T1||/||T2|| : 4.1573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.961612 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.136337 | | 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.048305 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.088874 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.050257 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.048225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194454 Printed all double excitations greater than 0.046774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3014 % Double Excitation Contribution : 5.6986 % ||T1||/||T2|| : 4.0679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.966437 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.092416 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.087327 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.073545 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.063112 | | 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.053068 | | 5 4 3 1 | 4 1 1 2 | 11 2 | 625 | 0.048418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.194218 Printed all double excitations greater than 0.047743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1980 % Double Excitation Contribution : 5.8020 % ||T1||/||T2|| : 4.0293 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 | 7 | | 0.966507 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.064810 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.073545 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.059330 | | 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.052199 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.063577 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.092377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.194111 Printed all double excitations greater than 0.048175 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= 0.972371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.559005 15.211307 2 0.972384 26.459908 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -107.658799653428346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5535 % Double Excitation Contribution : 5.4465 % ||T1||/||T2|| : 4.1666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.961737 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.135960 | | 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.048261 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.088580 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.050158 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.048112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194477 Printed all double excitations greater than 0.046676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3269 % Double Excitation Contribution : 5.6731 % ||T1||/||T2|| : 4.0776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.966581 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.092101 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.087056 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.073299 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.062980 | | 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.052939 | | 5 4 3 1 | 4 1 1 2 | 11 2 | 625 | 0.048274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.194244 Printed all double excitations greater than 0.047636 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.559005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.559026 15.211871 Converged root to diff. -0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.072157401342977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6466 % Double Excitation Contribution : 5.3534 % ||T1||/||T2|| : 4.2047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.962229 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.134381 | | 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.048034 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.087429 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.049804 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.047568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194573 Printed all double excitations greater than 0.046275 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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= 1.048204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4962392815 13.5033577487 2 0.9551729029 25.9915768486 3 1.0454042167 28.4468957953 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.134944114491546 @@ 6 2 -107.676010493050072 @@ 6 3 -107.585779179282383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8798 % Double Excitation Contribution (+/-): 0.2201 % / 0.9002 % ||T1||/||T2|| : 9.3950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.979810 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.025976 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.048032 | | 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.022058 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024013 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.026631 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.022128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5464 % Double Excitation Contribution (+/-): 0.2008 % / 1.2527 % ||T1||/||T2|| : 8.2339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.974923 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.044611 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.024175 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.044622 | | 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.029897 | | 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.029677 | | 5 4 3 1 | 4 1 1 2 | 11 2 | (-) 625 | 0.026129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3034 % Double Excitation Contribution (+/-): 0.2716 % / 1.4251 % ||T1||/||T2|| : 7.6118 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 | 7 | | 0.979584 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.028964 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.038515 | | 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.032003 | | 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | 0.026447 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.037587 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.032589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198296 Printed all double excitations greater than 0.026051 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= 1.045404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496237 13.503300 2 0.955170 25.991501 3 1.045403 28.446862 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -107.585780411452561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8798 % Double Excitation Contribution (+/-): 0.2201 % / 0.9002 % ||T1||/||T2|| : 9.3950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.979810 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.025976 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.048032 | | 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.022059 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024013 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.026631 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.022128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5464 % Double Excitation Contribution (+/-): 0.2008 % / 1.2527 % ||T1||/||T2|| : 8.2339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.974924 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.044611 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.024175 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.044622 | | 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.029897 | | 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.029677 | | 5 4 3 1 | 4 1 1 2 | 11 2 | (-) 625 | 0.026129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3034 % Double Excitation Contribution (+/-): 0.2716 % / 1.4251 % ||T1||/||T2|| : 7.6118 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 | 7 | | 0.979585 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.028964 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.038515 | | 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.032003 | | 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | 0.026447 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.037587 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.032589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198296 Printed all double excitations greater than 0.026051 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= 0.955170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496254 13.503755 2 0.955182 25.991811 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -107.676001882775864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8838 % Double Excitation Contribution (+/-): 0.2193 % / 0.8969 % ||T1||/||T2|| : 9.4124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.979837 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.025905 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.047892 | | 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.022035 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023968 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.026542 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.022072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198881 Printed all double excitations greater than 0.021130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5524 % Double Excitation Contribution (+/-): 0.1998 % / 1.2478 % ||T1||/||T2|| : 8.2509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.974977 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.044473 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.024090 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.044491 | | 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.029825 | | 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.029622 | | 5 4 3 1 | 4 1 1 2 | 11 2 | (-) 625 | 0.026065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024064 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.496254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496346 13.506257 Converged root to diff. -0.000092 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.134837574506889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9014 % Double Excitation Contribution (+/-): 0.2160 % / 0.8826 % ||T1||/||T2|| : 9.4882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.979952 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.025604 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.047274 | | 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.021923 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023785 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.026168 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.021797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020963 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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= 1.062448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5590066420 15.2113445121 2 0.9723719229 26.4595859878 3 1.0589695405 28.8160270344 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.072176753952533 @@ 7 2 -107.658811473125027 @@ 7 3 -107.572213855434924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5306 % Double Excitation Contribution : 5.4694 % ||T1||/||T2|| : 4.1573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.961612 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.088874 | | 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.048305 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.136337 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.050257 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.048225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194454 Printed all double excitations greater than 0.046774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3014 % Double Excitation Contribution : 5.6986 % ||T1||/||T2|| : 4.0679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.966437 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.087327 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.092416 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.073545 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.063112 | | 5 4 2 1 | 3 1 1 2 | 9 2 | 323 | 0.048418 | | 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.053068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.194218 Printed all double excitations greater than 0.047744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1980 % Double Excitation Contribution : 5.8020 % ||T1||/||T2|| : 4.0293 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 | 8 | | 0.966507 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.064810 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.073545 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.063576 | | 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.052199 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.059330 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.092377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.194111 Printed all double excitations greater than 0.048175 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= 1.058970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.559006 15.211315 2 0.972371 26.459567 3 1.058972 28.816102 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 -107.572211083837516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5306 % Double Excitation Contribution : 5.4694 % ||T1||/||T2|| : 4.1573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.961612 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.088874 | | 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.048305 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.136337 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.050257 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.048225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194454 Printed all double excitations greater than 0.046774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3014 % Double Excitation Contribution : 5.6986 % ||T1||/||T2|| : 4.0679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.966437 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.087327 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.092416 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.073545 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.063112 | | 5 4 2 1 | 3 1 1 2 | 9 2 | 323 | 0.048418 | | 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.053068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.194218 Printed all double excitations greater than 0.047743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1980 % Double Excitation Contribution : 5.8020 % ||T1||/||T2|| : 4.0293 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 | 8 | | 0.966507 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.064810 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.073545 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.063577 | | 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.052199 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.059330 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.092377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.194111 Printed all double excitations greater than 0.048175 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= 0.972371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.559005 15.211307 2 0.972384 26.459908 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -107.658799653428332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5535 % Double Excitation Contribution : 5.4465 % ||T1||/||T2|| : 4.1666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.961737 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.088580 | | 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.048261 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.135960 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.050158 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.048112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194477 Printed all double excitations greater than 0.046676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3269 % Double Excitation Contribution : 5.6731 % ||T1||/||T2|| : 4.0776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.966581 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.087056 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.092101 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.073299 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.062980 | | 5 4 2 1 | 3 1 1 2 | 9 2 | 323 | 0.048274 | | 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.052939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.194244 Printed all double excitations greater than 0.047636 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.559005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.559026 15.211871 Converged root to diff. -0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.072157401342977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6466 % Double Excitation Contribution : 5.3534 % ||T1||/||T2|| : 4.2047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.962229 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.087429 | | 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.048034 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.134381 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.049804 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.047568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194573 Printed all double excitations greater than 0.046275 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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= 1.048204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4962392815 13.5033577487 2 0.9551729029 25.9915768486 3 1.0454042167 28.4468957953 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.134944114491546 @@ 7 2 -107.676010493050057 @@ 7 3 -107.585779179282383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8798 % Double Excitation Contribution (+/-): 0.2201 % / 0.9002 % ||T1||/||T2|| : 9.3950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.979810 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.026631 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.048032 | | 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.022058 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.025976 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024013 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.022128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5464 % Double Excitation Contribution (+/-): 0.2008 % / 1.2527 % ||T1||/||T2|| : 8.2339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.974923 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.024175 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.044622 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.044611 | | 5 4 2 1 | 3 1 1 2 | 9 2 | (-) 323 | 0.026129 | | 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.029897 | | 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.029677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3034 % Double Excitation Contribution (+/-): 0.2716 % / 1.4251 % ||T1||/||T2|| : 7.6118 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 | 8 | | 0.979584 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.028964 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.038515 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.037587 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | 0.026447 | | 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.032003 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.032589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198296 Printed all double excitations greater than 0.026051 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= 1.045404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496237 13.503300 2 0.955170 25.991501 3 1.045403 28.446862 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -107.585780411452546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8798 % Double Excitation Contribution (+/-): 0.2201 % / 0.9002 % ||T1||/||T2|| : 9.3950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.979810 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.026631 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.048032 | | 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.022059 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.025976 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024013 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.022128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5464 % Double Excitation Contribution (+/-): 0.2008 % / 1.2527 % ||T1||/||T2|| : 8.2339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.974924 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.024175 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.044622 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.044611 | | 5 4 2 1 | 3 1 1 2 | 9 2 | (-) 323 | 0.026129 | | 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.029897 | | 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.029677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3034 % Double Excitation Contribution (+/-): 0.2716 % / 1.4251 % ||T1||/||T2|| : 7.6118 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 | 8 | | 0.979585 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.028964 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.038515 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.037587 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | 0.026447 | | 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.032003 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.032589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198296 Printed all double excitations greater than 0.026051 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= 0.955170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496254 13.503755 2 0.955182 25.991811 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -107.676001882775850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8838 % Double Excitation Contribution (+/-): 0.2193 % / 0.8969 % ||T1||/||T2|| : 9.4124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.979837 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.026542 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.047892 | | 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.022035 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.025905 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023968 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.022072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198881 Printed all double excitations greater than 0.021130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5524 % Double Excitation Contribution (+/-): 0.1998 % / 1.2478 % ||T1||/||T2|| : 8.2509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.974977 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.024090 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.044491 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.044473 | | 5 4 2 1 | 3 1 1 2 | 9 2 | (-) 323 | 0.026065 | | 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.029825 | | 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.029622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024064 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.496254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496346 13.506257 Converged root to diff. -0.000092 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.134837574506889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9014 % Double Excitation Contribution (+/-): 0.2160 % / 0.8826 % ||T1||/||T2|| : 9.4882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.979952 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.026168 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.047274 | | 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.021923 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.025604 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023785 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.021797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020963 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 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= 1.291378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6947701767 18.9056582152 2 0.7003768341 19.0582231244 3 1.2031863690 32.7403665636 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.936413219304143 @@ 8 2 -107.930806561883472 @@ 8 3 -107.427997026960043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8382 % Double Excitation Contribution : 2.1618 % ||T1||/||T2|| : 6.7274 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 | 6 | | 0.690275 | | 7 2 | 1 1 | 3 | | -0.690275 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.006525 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.006525 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.006262 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.006107 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.006262 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.006107 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.013379 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.010322 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.010806 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.017577 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013358 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.010496 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.008528 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.007554 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.010371 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.010371 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.010496 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.008528 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.013379 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.010322 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.006284 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.017577 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.006284 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.010806 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013358 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.007554 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.007026 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.009130 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.007026 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.009130 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.010075 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009282 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.008802 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.008316 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022393 | | 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | -0.006153 | | 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | -0.006153 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015868 | | 6 3 1 1 | 3 2 2 2 | 6 4 | 212 | -0.006984 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022393 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.012880 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.010999 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008346 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015868 | | 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.009044 | | 6 4 1 2 | 3 1 1 1 | 3 5 | 224 | 0.008027 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.006449 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.010827 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.008468 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.008468 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.010827 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.019739 | | 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | -0.006426 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.019739 | | 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | 0.006426 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.011142 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.010075 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009282 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.008802 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.008316 | | 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | -0.006153 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015868 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015868 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 407 | 0.006984 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022393 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022393 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.012880 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.010999 | | 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | 0.006153 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008346 | | 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.009044 | | 7 1 1 2 | 3 1 1 1 | 3 5 | 419 | -0.008027 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.006449 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.010827 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.010827 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.008468 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.008468 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.019739 | | 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | -0.006426 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.019739 | | 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | -0.006426 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.011142 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.023334 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.018403 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.017391 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.010322 | | 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.007392 | | 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.010847 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013358 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.008297 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.015693 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.013536 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.010550 | | 6 1 3 1 | 1 5 1 1 | 6 5 | 593 | 0.005991 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.013379 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.026430 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.015782 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.018971 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.014449 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.009010 | | 7 2 2 2 | 1 2 1 1 | 3 12 | 653 | -0.005991 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.013379 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.023334 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.010322 | | 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.007392 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013358 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.018971 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.009010 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.026430 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.015782 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.018403 | | 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.010847 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.008297 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.015693 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.010550 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.017391 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.014449 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.013536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197826 Printed all double excitations greater than 0.005881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2286 % Double Excitation Contribution : 3.7714 % ||T1||/||T2|| : 5.0513 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 | 6 | | 0.686455 | | 7 2 | 1 1 | 3 | | 0.686455 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.081807 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.081807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196192 Printed all double excitations greater than 0.038840 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0118 % Double Excitation Contribution : 99.9882 % ||T1||/||T2|| : 0.0109 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 | 6 | | 0.006517 | | 6 3 | 2 1 | 7 | | 0.004086 | | 7 2 | 1 1 | 3 | | -0.006517 | | 7 2 | 2 1 | 4 | | -0.004086 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.672868 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.672868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.002176 Printed all double excitations greater than 0.199988 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= 1.203186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.694869 18.908341 2 0.700562 19.063252 3 1.205413 32.800966 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= 1.205413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.694867 18.908286 2 0.700557 19.063139 3 1.205360 32.799502 Converged root to diff. 0.000054 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.425823825982548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8425 % Double Excitation Contribution : 2.1575 % ||T1||/||T2|| : 6.7342 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 | 6 | | 0.690294 | | 7 2 | 1 1 | 3 | | -0.690294 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.006520 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.006520 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.006261 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.006106 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.006261 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.006106 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.013370 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.010315 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.010807 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.017574 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013353 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.010491 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.008530 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.007550 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.010372 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.010372 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.010491 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.008530 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.013370 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.010315 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.006278 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.017574 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.006278 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.010807 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013353 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.007550 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.007025 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.009131 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.007025 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.009131 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.010063 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009278 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.008782 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.008313 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022379 | | 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | -0.006153 | | 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | -0.006153 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015860 | | 6 3 1 1 | 3 2 2 2 | 6 4 | 212 | -0.006962 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022379 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.012856 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.010992 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008345 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015860 | | 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.009029 | | 6 4 1 2 | 3 1 1 1 | 3 5 | 224 | 0.008011 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.006444 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.010826 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.008463 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.008463 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.010826 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.019731 | | 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | -0.006424 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.019731 | | 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | 0.006424 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.011141 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.010063 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009278 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.008782 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.008313 | | 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | -0.006153 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015860 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015860 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 407 | 0.006962 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022379 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022379 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.012856 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.010992 | | 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | 0.006153 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008345 | | 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.009029 | | 7 1 1 2 | 3 1 1 1 | 3 5 | 419 | -0.008011 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.006444 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.010826 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.010826 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.008463 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.008463 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.019731 | | 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | -0.006424 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.019731 | | 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | -0.006424 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.011141 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.023263 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.018355 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.017367 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.010315 | | 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.007392 | | 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.010842 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013353 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.008281 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.015675 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.013514 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.010540 | | 6 1 3 1 | 1 5 1 1 | 6 5 | 593 | 0.005985 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.013370 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.026363 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.015784 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.018910 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.014426 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.009018 | | 7 2 2 2 | 1 2 1 1 | 3 12 | 653 | -0.005985 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.013370 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.023263 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.010315 | | 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.007392 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013353 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.018910 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.009018 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.026363 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.015784 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.018355 | | 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.010842 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.008281 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.015675 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.010540 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.017367 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.014426 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.013514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197831 Printed all double excitations greater than 0.005875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2510 % Double Excitation Contribution : 3.7490 % ||T1||/||T2|| : 5.0669 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 | 6 | | 0.686533 | | 7 2 | 1 1 | 3 | | 0.686533 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.081288 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.081288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196215 Printed all double excitations greater than 0.038725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0120 % Double Excitation Contribution : 99.9880 % ||T1||/||T2|| : 0.0109 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 | 6 | | 0.006385 | | 6 3 | 2 1 | 7 | | 0.004366 | | 7 2 | 1 1 | 3 | | -0.006385 | | 7 2 | 2 1 | 4 | | -0.004366 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.672687 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.672687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.002188 Printed all double excitations greater than 0.199988 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= 0.700557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.695358 18.921645 2 0.701423 19.086683 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= 0.701423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.695357 18.921628 2 0.701422 19.086652 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 -107.929761814190996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8640 % Double Excitation Contribution : 2.1360 % ||T1||/||T2|| : 6.7688 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 | 6 | | 0.690364 | | 7 2 | 1 1 | 3 | | -0.690364 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.006490 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.006490 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.006252 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.006109 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.006252 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.006109 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.013332 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.010272 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.010822 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.017563 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013322 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.010475 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.008539 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.007548 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.010372 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.010372 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.010475 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.008539 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.013332 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.010272 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.006240 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.017563 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.006240 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.010822 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013322 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.007548 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.007017 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.009138 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.007017 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.009138 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.010032 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009260 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.008687 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.008310 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022330 | | 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | -0.006152 | | 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | -0.006152 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015819 | | 6 3 1 1 | 3 2 2 2 | 6 4 | 212 | -0.006865 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022330 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.012736 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.010945 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008335 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015819 | | 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.008934 | | 6 4 1 2 | 3 1 1 1 | 3 5 | 224 | 0.007894 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.006417 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.010818 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.008446 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.008446 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.010818 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.019695 | | 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | -0.006416 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.019695 | | 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | 0.006416 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.011136 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.010032 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009260 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.008687 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.008310 | | 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | -0.006152 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015819 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015819 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 407 | 0.006865 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022330 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022330 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.012736 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.010945 | | 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | 0.006152 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008335 | | 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.008934 | | 7 1 1 2 | 3 1 1 1 | 3 5 | 419 | -0.007894 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.006417 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.010818 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.010818 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.008446 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.008446 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.019695 | | 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | -0.006416 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.019695 | | 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | -0.006416 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.011136 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.022834 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.018040 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.017283 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.010272 | | 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.007388 | | 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.010811 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013322 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.008237 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.015604 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.013432 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.010520 | | 6 1 3 1 | 1 5 1 1 | 6 5 | 593 | 0.005952 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.013332 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.026002 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.015803 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.018584 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.014356 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.009062 | | 7 2 2 2 | 1 2 1 1 | 3 12 | 653 | -0.005952 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.013332 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.022834 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.010272 | | 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.007388 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013322 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.018584 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.009062 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.026002 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.015803 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.018040 | | 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.010811 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.008237 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.015604 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.010520 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.017283 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.014356 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.013432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197852 Printed all double excitations greater than 0.005846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3522 % Double Excitation Contribution : 3.6478 % ||T1||/||T2|| : 5.1394 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 | 6 | | 0.686892 | | 7 2 | 1 1 | 3 | | 0.686892 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.078950 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.078950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196318 Printed all double excitations greater than 0.038199 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.695357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.695361 18.921749 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -107.935821904529107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8640 % Double Excitation Contribution : 2.1360 % ||T1||/||T2|| : 6.7688 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 | 6 | | 0.690364 | | 7 2 | 1 1 | 3 | | -0.690364 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.006490 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.006490 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.006252 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.006109 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.006252 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.006109 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.013332 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.010272 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.010822 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.017563 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013322 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.010475 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.008539 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.007548 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.010372 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.010372 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.010475 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.008539 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.013332 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.010272 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.006240 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.017563 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.006240 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.010822 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013322 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.007548 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.007017 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.009138 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.007017 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.009138 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.010032 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009260 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.008687 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.008310 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022330 | | 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | -0.006152 | | 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | -0.006152 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015819 | | 6 3 1 1 | 3 2 2 2 | 6 4 | 212 | -0.006865 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022330 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.012736 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.010945 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008335 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015819 | | 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.008934 | | 6 4 1 2 | 3 1 1 1 | 3 5 | 224 | 0.007894 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.006417 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.010818 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.008446 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.008446 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.010818 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.019695 | | 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | -0.006416 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.019695 | | 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | 0.006416 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.011136 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.010032 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009260 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.008687 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.008310 | | 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | -0.006152 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015819 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015819 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 407 | 0.006865 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022330 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022330 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.012736 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.010945 | | 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | 0.006152 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008335 | | 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.008934 | | 7 1 1 2 | 3 1 1 1 | 3 5 | 419 | -0.007894 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.006417 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.010818 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.010818 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.008446 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.008446 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.019695 | | 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | -0.006416 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.019695 | | 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | -0.006416 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.011136 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.022834 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.018040 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.017283 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.010272 | | 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.007388 | | 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.010811 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013322 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.008237 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.015604 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.013432 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.010520 | | 6 1 3 1 | 1 5 1 1 | 6 5 | 593 | 0.005952 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.013332 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.026002 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.015803 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.018584 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.014356 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.009062 | | 7 2 2 2 | 1 2 1 1 | 3 12 | 653 | -0.005952 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.013332 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.022834 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.010272 | | 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.007388 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013322 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.018584 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.009062 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.026002 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.015803 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.018040 | | 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.010811 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.008237 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.015604 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.010520 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.017283 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.014356 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.013432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197852 Printed all double excitations greater than 0.005846 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 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= 1.115081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6575948299 17.8940655707 2 0.6860345307 18.6679491951 3 1.0430099510 28.3817445122 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.973588566087358 @@ 8 2 -107.945148865318444 @@ 8 3 -107.588173444953995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4104 % Double Excitation Contribution (+/-): 0.1131 % / 0.4766 % ||T1||/||T2|| : 12.9846 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 | 6 | | 0.692057 | | 7 2 | 1 1 | 3 | | 0.692057 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.003413 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.003413 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003262 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003199 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003262 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003199 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004685 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005027 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.003332 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.006735 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003967 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.004929 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005032 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003473 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005032 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003967 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004685 | | 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.003207 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.008536 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.003332 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003435 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.006735 | | 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.003207 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005027 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.004110 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.004929 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.003727 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004768 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.003727 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004768 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.005060 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004576 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.004320 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004305 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011523 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003100 | | 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003437 | | 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.003358 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.006696 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006522 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.005378 | | 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.003333 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003476 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004190 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007983 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004662 | | 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.003417 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.003142 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003440 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003565 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003907 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004289 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005476 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003978 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006959 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003366 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004034 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.006651 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.010297 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004093 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005395 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009607 | | 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003172 | | 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003245 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005247 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003455 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.005060 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004576 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.004320 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004305 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003100 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007983 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.003358 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.006696 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011523 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006522 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.005378 | | 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003437 | | 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.003333 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003476 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004190 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004662 | | 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.003417 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.003142 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003440 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003565 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005476 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003455 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004289 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.006651 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.010297 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004093 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005395 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004034 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003978 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006959 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009607 | | 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003172 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003907 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003366 | | 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003245 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005247 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.006474 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.011063 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.008589 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.008657 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004758 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003137 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005150 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.003627 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005425 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006666 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003930 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004157 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004989 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007985 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006747 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005485 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004627 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006914 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.013361 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005872 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.009141 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.004842 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004424 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004758 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004627 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006914 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.006474 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.011063 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003137 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005150 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.003627 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006666 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.008536 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.009141 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003435 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004424 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.013361 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005872 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.008589 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005425 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003930 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004157 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004989 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007985 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005485 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.004110 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.008657 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003473 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.004842 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.003071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8790 % Double Excitation Contribution (+/-): 0.1440 % / 0.9771 % ||T1||/||T2|| : 9.3916 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 | 6 | | -0.693513 | | 7 2 | 1 1 | 3 | | 0.693513 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.042129 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.042129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.021176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4582 % Double Excitation Contribution (+/-): 0.5265 % / 98.0153 % ||T1||/||T2|| : 0.1216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.088076 | | 8 1 | 1 2 | 2 | | -0.082318 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.680090 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.680090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.024151 Printed all double excitations greater than 0.198536 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= 1.043010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.657650 17.895560 2 0.686171 18.671673 3 1.044372 28.418797 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= 1.044372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.657649 17.895546 2 0.686170 18.671638 3 1.044347 28.418126 Converged root to diff. 0.000025 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.586836459804516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4114 % Double Excitation Contribution (+/-): 0.1128 % / 0.4758 % ||T1||/||T2|| : 12.9955 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 | 6 | | 0.692063 | | 7 2 | 1 1 | 3 | | 0.692063 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.003411 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.003411 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003262 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003199 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003262 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003199 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004682 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005026 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.003332 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.006733 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003968 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.004926 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005032 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003473 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005032 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003968 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004682 | | 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.003205 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.008517 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.003332 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003432 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.006733 | | 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.003205 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005026 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.004104 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.004926 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.003727 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004768 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.003727 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004768 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.005056 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004575 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.004313 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004305 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011518 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003097 | | 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003437 | | 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.003353 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.006692 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006514 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.005375 | | 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.003330 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003475 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004190 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007980 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004658 | | 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.003412 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.003141 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003440 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003565 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003906 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004287 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005475 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003976 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006957 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003365 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004032 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.006633 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.010283 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004088 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005392 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009604 | | 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003172 | | 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003245 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005247 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003454 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.005056 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004575 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.004313 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004305 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003097 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007980 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.003353 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.006692 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011518 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006514 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.005375 | | 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003437 | | 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.003330 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003475 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004190 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004658 | | 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.003412 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.003141 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003440 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003565 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005475 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003454 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004287 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.006633 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.010283 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004088 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005392 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004032 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003976 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006957 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009604 | | 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003172 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003906 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003365 | | 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003245 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005247 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.006455 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.011042 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.008575 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.008649 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004750 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003137 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005148 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.003627 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005423 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006664 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003924 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004150 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004985 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007979 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006739 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005482 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004626 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006911 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.013337 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005873 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.009121 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.004835 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004425 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004750 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004626 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006911 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.006455 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.011042 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003137 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005148 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.003627 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006664 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.008517 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.009121 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003432 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004425 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.013337 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005873 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.008575 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005423 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003924 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004150 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004985 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007979 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005482 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.004104 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.008649 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003473 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.004835 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.003069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8839 % Double Excitation Contribution (+/-): 0.1436 % / 0.9725 % ||T1||/||T2|| : 9.4127 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 | 6 | | -0.693530 | | 7 2 | 1 1 | 3 | | 0.693530 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.041924 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.041924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198881 Printed all double excitations greater than 0.021129 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4645 % Double Excitation Contribution (+/-): 0.5254 % / 98.0100 % ||T1||/||T2|| : 0.1219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.088312 | | 8 1 | 1 2 | 2 | | -0.082442 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.680032 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.680032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.024204 Printed all double excitations greater than 0.198530 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= 0.686170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.657897 17.902275 2 0.686774 18.688060 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= 0.686774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.657896 17.902270 2 0.686773 18.688048 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 -107.944410248261406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4160 % Double Excitation Contribution (+/-): 0.1117 % / 0.4723 % ||T1||/||T2|| : 13.0474 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 | 6 | | 0.692074 | | 7 2 | 1 1 | 3 | | 0.692074 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.003402 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.003402 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003259 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003200 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003259 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003200 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004676 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005029 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.003329 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.006729 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003971 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.004917 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005031 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003474 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005031 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003971 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004676 | | 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.003193 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.008427 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.003329 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003415 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.006729 | | 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.003193 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005029 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.004082 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.004917 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.003722 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004770 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.003722 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004770 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.005048 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004569 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.004283 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004304 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011498 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003080 | | 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003433 | | 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.003322 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.006680 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006476 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.005360 | | 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.003315 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003473 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004188 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007965 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004634 | | 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.003380 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.003132 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003443 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003564 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003906 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004280 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005471 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003969 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006940 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003360 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004028 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.006545 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.010203 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004063 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005375 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009589 | | 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003167 | | 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003245 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005244 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003452 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.005048 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004569 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.004283 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004304 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003080 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007965 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.003322 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.006680 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011498 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006476 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.005360 | | 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003433 | | 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.003315 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003473 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004188 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004634 | | 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.003380 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.003132 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003443 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003564 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005471 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003452 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004280 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.006545 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.010203 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004063 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005375 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004028 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003969 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006940 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009589 | | 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003167 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003906 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003360 | | 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003245 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005244 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.006353 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.010916 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.008489 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.008619 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004720 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003136 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005133 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.003628 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005414 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006653 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003906 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004133 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004966 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007956 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006709 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005477 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004622 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006897 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.013224 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005880 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.009021 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.004816 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004434 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004720 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004622 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006897 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.006353 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.010916 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003136 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005133 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.003628 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006653 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.008427 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.009021 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003415 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004434 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.013224 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005880 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.008489 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005414 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003906 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004133 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004966 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007956 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005477 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.004082 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.008619 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003474 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.004816 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199415 Printed all double excitations greater than 0.003057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9053 % Double Excitation Contribution (+/-): 0.1421 % / 0.9525 % ||T1||/||T2|| : 9.5053 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 | 6 | | -0.693603 | | 7 2 | 1 1 | 3 | | 0.693603 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.041055 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.041055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020925 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.657896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.657906 17.902527 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -107.973277604431374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4160 % Double Excitation Contribution (+/-): 0.1117 % / 0.4723 % ||T1||/||T2|| : 13.0474 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 | 6 | | 0.692074 | | 7 2 | 1 1 | 3 | | 0.692074 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.003402 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.003402 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003259 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003200 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003259 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003200 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004676 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005029 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.003329 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.006729 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003971 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.004917 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005031 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003474 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005031 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003971 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004676 | | 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.003193 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.008427 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.003329 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003415 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.006729 | | 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.003193 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005029 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.004082 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.004917 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.003722 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004770 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.003722 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004770 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.005048 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004569 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.004283 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004304 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011498 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003080 | | 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003433 | | 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.003322 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.006680 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006476 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.005360 | | 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.003315 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003473 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004188 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007965 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004634 | | 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.003380 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.003132 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003443 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003564 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003906 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004280 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005471 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003969 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006940 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003360 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004028 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.006545 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.010203 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004063 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005375 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009589 | | 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003167 | | 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003245 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005244 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003452 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.005048 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004569 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.004283 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004304 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003080 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007965 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.003322 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.006680 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011498 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006476 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.005360 | | 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003433 | | 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.003315 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003473 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004188 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004634 | | 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.003380 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.003132 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003443 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003564 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005471 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003452 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004280 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.006545 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.010203 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004063 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005375 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004028 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003969 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006940 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009589 | | 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003167 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003906 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003360 | | 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003245 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005244 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.006353 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.010916 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.008489 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.008619 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004720 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003136 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005133 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.003628 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005414 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006653 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003906 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004133 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004966 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007956 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006709 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005477 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004622 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006897 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.013224 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005880 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.009021 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.004816 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004434 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004720 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004622 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006897 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.006353 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.010916 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003136 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005133 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.003628 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006653 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.008427 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.009021 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003415 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004434 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.013224 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005880 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.008489 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005414 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003906 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004133 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004966 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007956 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005477 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.004082 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.008619 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003474 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.004816 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199415 Printed all double excitations greater than 0.003057 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.3737804655 Total MP2 energy: -108.6111599260 Total CC2 energy: -108.6121641108 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9235374 | 25.13073 | 202693.038 | 97.15 | | ^1Ag | 2 | 0.9799050 | 26.66457 | 215064.276 | 96.02 | | ^1Ag | 3 | 1.1028017 | 30.00876 | 242036.997 | 96.43 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8281335 | 22.53466 | 181754.300 | 99.54 | | ^3Ag | 2 | 0.9598406 | 26.11859 | 210660.654 | 98.74 | | ^3Ag | 3 | 1.0145278 | 27.60671 | 222663.119 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6372946 | 17.34167 | 139869.989 | 96.58 | | ^1B3u | 2 | 0.9527992 | 25.92698 | 209115.246 | 97.11 | | ^1B3u | 3 | 1.1426780 | 31.09385 | 250788.821 | 97.75 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5292849 | 14.40258 | 116164.613 | 99.25 | | ^3B3u | 2 | 0.9245624 | 25.15862 | 202917.993 | 99.16 | | ^3B3u | 3 | 1.1158156 | 30.36289 | 244893.226 | 99.42 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6372946 | 17.34167 | 139869.989 | 96.58 | | ^1B2u | 2 | 0.9527992 | 25.92698 | 209115.246 | 97.11 | | ^1B2u | 3 | 1.1426780 | 31.09385 | 250788.821 | 97.75 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5292849 | 14.40258 | 116164.613 | 99.25 | | ^3B2u | 2 | 0.9245624 | 25.15862 | 202917.993 | 99.16 | | ^3B2u | 3 | 1.1158156 | 30.36289 | 244893.226 | 99.42 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1107739 | 30.22570 | 243786.695 | 98.10 | | ^1B1g | 2 | 1.1143874 | 30.32402 | 244579.751 | 98.21 | | ^1B1g | 3 | 1.7894444 | 48.69326 | 392737.636 | 93.56 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0867092 | 29.57086 | 238505.100 | 99.50 | | ^3B1g | 2 | 1.1155472 | 30.35558 | 244834.315 | 99.44 | | ^3B1g | 3 | 1.7766010 | 48.34377 | 389918.853 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7107837 | 19.34141 | 155998.985 | 98.20 | | ^1B1u | 2 | 0.8528508 | 23.20725 | 187179.113 | 97.43 | | ^1B1u | 3 | 0.8958088 | 24.37620 | 196607.306 | 96.99 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6194514 | 16.85613 | 135953.867 | 99.61 | | ^3B1u | 2 | 0.6619076 | 18.01142 | 145271.936 | 99.58 | | ^3B1u | 3 | 0.8137012 | 22.14194 | 178586.769 | 99.36 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5628704 | 15.31648 | 123535.778 | 96.92 | | ^1B2g | 2 | 0.9778661 | 26.60909 | 214616.810 | 97.03 | | ^1B2g | 3 | 1.0722476 | 29.17734 | 235331.143 | 97.04 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4984926 | 13.56467 | 109406.476 | 99.26 | | ^3B2g | 2 | 0.9609341 | 26.14835 | 210900.659 | 99.17 | | ^3B2g | 3 | 1.0572809 | 28.77008 | 232046.333 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5628704 | 15.31648 | 123535.778 | 96.92 | | ^1B3g | 2 | 0.9778661 | 26.60909 | 214616.810 | 97.03 | | ^1B3g | 3 | 1.0722476 | 29.17734 | 235331.143 | 97.04 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4984926 | 13.56467 | 109406.476 | 99.26 | | ^3B3g | 2 | 0.9609341 | 26.14835 | 210900.659 | 99.17 | | ^3B3g | 3 | 1.0572809 | 28.77008 | 232046.333 | 99.10 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6994895 | 19.03408 | 153520.193 | 98.54 | | ^1Au | 2 | 0.7107842 | 19.34142 | 155999.108 | 98.20 | | ^1Au | 3 | 1.4630948 | 39.81284 | 321112.197 | 96.44 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6619090 | 18.01146 | 145272.240 | 99.58 | | ^3Au | 2 | 0.6976360 | 18.98364 | 153113.408 | 99.44 | | ^3Au | 3 | 1.4376024 | 39.11915 | 315517.245 | 99.00 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.6886266688 2 ^1Ag -107.6322591588 3 ^1Ag -107.5093623981 1 ^3Ag -107.7840305797 2 ^3Ag -107.6523235385 3 ^3Ag -107.5976362844 1 ^1B3u -107.9748695438 2 ^1B3u -107.6593649343 3 ^1B3u -107.4694861525 1 ^3B3u -108.0828791827 2 ^3B3u -107.6876016993 3 ^3B3u -107.4963484630 1 ^1B2u -107.9748695438 2 ^1B2u -107.6593649343 3 ^1B2u -107.4694861525 1 ^3B2u -108.0828791827 2 ^3B2u -107.6876016993 3 ^3B2u -107.4963484630 1 ^1B1g -107.5013901897 2 ^1B1g -107.4977767582 3 ^1B1g -106.8227197604 1 ^3B1g -107.5254549057 2 ^3B1g -107.4966168818 3 ^3B1g -106.8355630792 1 ^1B1u -107.9013804303 2 ^1B1u -107.7593133101 3 ^1B1u -107.7163553011 1 ^3B1u -107.9927127068 2 ^3B1u -107.9502564619 3 ^3B1u -107.7984629111 1 ^1B2g -108.0492936832 2 ^1B2g -107.6342979659 3 ^1B2g -107.5399165191 1 ^3B2g -108.1136715205 2 ^3B2g -107.6512299956 3 ^3B2g -107.5548832158 1 ^1B3g -108.0492936832 2 ^1B3g -107.6342979659 3 ^1B3g -107.5399165191 1 ^3B3g -108.1136715205 2 ^3B3g -107.6512299956 3 ^3B3g -107.5548832158 1 ^1Au -107.9126746385 2 ^1Au -107.9013798713 3 ^1Au -107.1490692724 1 ^3Au -107.9502550741 2 ^3Au -107.9145280856 3 ^3Au -107.1745617494 Total SCF energy: -108.3737804655 Total RSTAR energy: -108.6121641108 Total CCSD energy: -108.6254756685 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9166273 | 24.94270 | 201176.433 | 95.34 | | ^1Ag | 2 | 0.9777998 | 26.60729 | 214602.257 | 94.58 | | ^1Ag | 3 | 1.0936059 | 29.75853 | 240018.742 | 94.25 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8252070 | 22.45503 | 181112.007 | 99.28 | | ^3Ag | 2 | 0.9576321 | 26.05849 | 210175.942 | 98.55 | | ^3Ag | 3 | 1.0137259 | 27.58488 | 222487.112 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6289126 | 17.11358 | 138030.352 | 94.14 | | ^1B3u | 2 | 0.9454224 | 25.72625 | 207496.240 | 95.46 | | ^1B3u | 3 | 1.1335240 | 30.84476 | 248779.769 | 96.21 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5262096 | 14.31889 | 115489.655 | 98.96 | | ^3B3u | 2 | 0.9178856 | 24.97694 | 201452.601 | 98.79 | | ^3B3u | 3 | 1.1077311 | 30.14290 | 243118.881 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6289126 | 17.11358 | 138030.352 | 94.14 | | ^1B2u | 2 | 0.9454224 | 25.72625 | 207496.240 | 95.46 | | ^1B2u | 3 | 1.1335240 | 30.84476 | 248779.769 | 96.21 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5262096 | 14.31889 | 115489.655 | 98.96 | | ^3B2u | 2 | 0.9178856 | 24.97694 | 201452.601 | 98.79 | | ^3B2u | 3 | 1.1077311 | 30.14290 | 243118.881 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0984752 | 29.89103 | 241087.446 | 96.41 | | ^1B1g | 2 | 1.1014526 | 29.97205 | 241740.903 | 96.45 | | ^1B1g | 3 | 1.1137318 | 30.30618 | 244435.880 | 0.58 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0757583 | 29.27287 | 236101.651 | 99.09 | | ^3B1g | 2 | 1.0852690 | 29.53167 | 238189.006 | 0.50 | | ^3B1g | 3 | 1.1023707 | 29.99703 | 241942.398 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7042240 | 19.16291 | 154559.309 | 96.84 | | ^1B1u | 2 | 0.8493016 | 23.11067 | 186400.151 | 96.15 | | ^1B1u | 3 | 0.8927710 | 24.29353 | 195940.586 | 95.70 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6141853 | 16.71283 | 134798.096 | 99.49 | | ^3B1u | 2 | 0.6586846 | 17.92372 | 144564.552 | 99.46 | | ^3B1u | 3 | 0.8102701 | 22.04857 | 177833.741 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5587126 | 15.20334 | 122623.248 | 95.36 | | ^1B2g | 2 | 0.9718824 | 26.44627 | 213303.539 | 95.20 | | ^1B2g | 3 | 1.0624485 | 28.91069 | 233180.488 | 95.19 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4962489 | 13.50362 | 108914.042 | 99.03 | | ^3B2g | 2 | 0.9547347 | 25.97965 | 209540.041 | 98.76 | | ^3B2g | 3 | 1.0482036 | 28.52307 | 230054.089 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5587126 | 15.20334 | 122623.248 | 95.36 | | ^1B3g | 2 | 0.9718824 | 26.44627 | 213303.539 | 95.20 | | ^1B3g | 3 | 1.0624485 | 28.91069 | 233180.488 | 95.19 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4962489 | 13.50362 | 108914.042 | 99.03 | | ^3B3g | 2 | 0.9547347 | 25.97965 | 209540.041 | 98.76 | | ^3B3g | 3 | 1.0482036 | 28.52307 | 230054.089 | 98.62 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6969762 | 18.96569 | 152968.596 | 98.00 | | ^1Au | 2 | 0.7042240 | 19.16291 | 154559.308 | 96.84 | | ^1Au | 3 | 1.2913777 | 35.14018 | 283424.650 | 0.07 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6586825 | 17.92366 | 144564.088 | 99.46 | | ^3Au | 2 | 0.6897784 | 18.76983 | 151388.859 | 99.06 | | ^3Au | 3 | 1.1150815 | 30.34291 | 244732.099 | 1.88 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.7088483846 2 ^1Ag -107.6476758293 3 ^1Ag -107.5318698024 1 ^3Ag -107.8002686404 2 ^3Ag -107.6678436056 3 ^3Ag -107.6117497866 1 ^1B3u -107.9965631033 2 ^1B3u -107.6800532282 3 ^1B3u -107.4919516264 1 ^3B3u -108.0992660781 2 ^3B3u -107.7075900736 3 ^3B3u -107.5177445321 1 ^1B2u -107.9965631033 2 ^1B2u -107.6800532282 3 ^1B2u -107.4919516264 1 ^3B2u -108.0992660781 2 ^3B2u -107.7075900736 3 ^3B2u -107.5177445321 1 ^1B1g -107.5270004280 2 ^1B1g -107.5240230601 3 ^1B1g -107.5117438420 1 ^3B1g -107.5497173842 2 ^3B1g -107.5402066955 3 ^3B1g -107.5231049820 1 ^1B1u -107.9212516358 2 ^1B1u -107.7761740837 3 ^1B1u -107.7327046616 1 ^3B1u -108.0112903481 2 ^3B1u -107.9667910998 3 ^3B1u -107.8152055189 1 ^1B2g -108.0667630356 2 ^1B2g -107.6535932252 3 ^1B2g -107.5630271791 1 ^3B2g -108.1292267748 2 ^3B2g -107.6707409860 3 ^3B2g -107.5772721027 1 ^1B3g -108.0667630356 2 ^1B3g -107.6535932252 3 ^1B3g -107.5630271791 1 ^3B3g -108.1292267748 2 ^3B3g -107.6707409860 3 ^3B3g -107.5772721027 1 ^1Au -107.9284994551 2 ^1Au -107.9212516361 3 ^1Au -107.3340979320 1 ^3Au -107.9667932097 2 ^3Au -107.9356972650 3 ^3Au -107.5103941697 Total SCF energy: -108.3737804655 Total RSTAR energy: -108.6254756685 Total CC3 energy: -108.6311833960 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9163511 | 24.93518 | 201115.823 | 94.40 | | ^1Ag | 2 | 0.9778981 | 26.60996 | 214623.831 | 93.09 | | ^1Ag | 3 | 1.0722806 | 29.17824 | 235338.385 | 11.67 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8252188 | 22.45535 | 181114.599 | 99.18 | | ^3Ag | 2 | 0.9584846 | 26.08169 | 210363.053 | 98.25 | | ^3Ag | 3 | 1.0127930 | 27.55950 | 222282.373 | 98.05 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6284849 | 17.10194 | 137936.480 | 93.06 | | ^1B3u | 2 | 0.9453947 | 25.72550 | 207490.162 | 94.62 | | ^1B3u | 3 | 1.1297933 | 30.74324 | 247960.962 | 95.40 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5267798 | 14.33441 | 115614.795 | 98.81 | | ^3B3u | 2 | 0.9181777 | 24.98489 | 201516.709 | 98.59 | | ^3B3u | 3 | 1.1046242 | 30.05835 | 242436.995 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6284849 | 17.10194 | 137936.480 | 93.06 | | ^1B2u | 2 | 0.9453947 | 25.72550 | 207490.162 | 94.62 | | ^1B2u | 3 | 1.1297933 | 30.74324 | 247960.962 | 95.40 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5267798 | 14.33441 | 115614.795 | 98.81 | | ^3B2u | 2 | 0.9181777 | 24.98489 | 201516.709 | 98.59 | | ^3B2u | 3 | 1.1046242 | 30.05835 | 242436.995 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0398880 | 28.29679 | 228229.043 | 0.38 | | ^1B1g | 2 | 1.0957490 | 29.81685 | 240489.114 | 96.01 | | ^1B1g | 3 | 1.0987026 | 29.89722 | 241137.352 | 95.93 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0102518 | 27.49035 | 221724.636 | 0.02 | | ^3B1g | 2 | 1.0732737 | 29.20526 | 235556.343 | 98.95 | | ^3B1g | 3 | 1.0995603 | 29.92056 | 241325.583 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7014213 | 19.08664 | 153944.183 | 96.35 | | ^1B1u | 2 | 0.8458600 | 23.01702 | 185644.803 | 95.54 | | ^1B1u | 3 | 0.8890855 | 24.19325 | 195131.712 | 94.90 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6140501 | 16.70915 | 134768.412 | 99.45 | | ^3B1u | 2 | 0.6579169 | 17.90283 | 144396.061 | 99.42 | | ^3B1u | 3 | 0.8098021 | 22.03583 | 177731.006 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5590260 | 15.21187 | 122692.023 | 94.65 | | ^1B2g | 2 | 0.9723837 | 26.45991 | 213413.561 | 94.33 | | ^1B2g | 3 | 1.0589723 | 28.81610 | 232417.556 | 94.20 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4963458 | 13.50626 | 108935.315 | 98.90 | | ^3B2g | 2 | 0.9551815 | 25.99181 | 209638.109 | 98.55 | | ^3B2g | 3 | 1.0454030 | 28.44686 | 229439.433 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5590260 | 15.21187 | 122692.023 | 94.65 | | ^1B3g | 2 | 0.9723837 | 26.45991 | 213413.561 | 94.33 | | ^1B3g | 3 | 1.0589723 | 28.81610 | 232417.556 | 94.20 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4963458 | 13.50626 | 108935.315 | 98.90 | | ^3B3g | 2 | 0.9551815 | 25.99181 | 209638.109 | 98.55 | | ^3B3g | 3 | 1.0454030 | 28.44686 | 229439.433 | 98.30 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6953615 | 18.92175 | 152614.206 | 97.86 | | ^1Au | 2 | 0.7014216 | 19.08665 | 153944.242 | 96.35 | | ^1Au | 3 | 1.2053596 | 32.79950 | 264545.845 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6579058 | 17.90253 | 144393.630 | 99.42 | | ^3Au | 2 | 0.6867731 | 18.68805 | 150729.282 | 98.91 | | ^3Au | 3 | 1.0443469 | 28.41813 | 229207.657 | 1.46 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.7148322730 2 ^1Ag -107.6532852578 3 ^1Ag -107.5589028076 1 ^3Ag -107.8059645568 2 ^3Ag -107.6726987949 3 ^3Ag -107.6183903749 1 ^1B3u -108.0026985439 2 ^1B3u -107.6857886491 3 ^1B3u -107.5013901119 1 ^3B3u -108.1044036237 2 ^3B3u -107.7130057024 3 ^3B3u -107.5265591603 1 ^1B2u -108.0026985439 2 ^1B2u -107.6857886491 3 ^1B2u -107.5013901119 1 ^3B2u -108.1044036237 2 ^3B2u -107.7130057024 3 ^3B2u -107.5265591603 1 ^1B1g -107.5912953520 2 ^1B1g -107.5354343598 3 ^1B1g -107.5324807681 1 ^3B1g -107.6209316106 2 ^3B1g -107.5579097169 3 ^3B1g -107.5316231238 1 ^1B1u -107.9297620812 2 ^1B1u -107.7853234260 3 ^1B1u -107.7420978879 1 ^3B1u -108.0171333243 2 ^3B1u -107.9732665264 3 ^3B1u -107.8213813393 1 ^1B2g -108.0721574013 2 ^1B2g -107.6587996534 3 ^1B2g -107.5722110838 1 ^3B2g -108.1348375745 2 ^3B2g -107.6760018828 3 ^3B2g -107.5857804115 1 ^1B3g -108.0721574013 2 ^1B3g -107.6587996534 3 ^1B3g -107.5722110838 1 ^3B3g -108.1348375745 2 ^3B3g -107.6760018828 3 ^3B3g -107.5857804115 1 ^1Au -107.9358219045 2 ^1Au -107.9297618142 3 ^1Au -107.4258238260 1 ^3Au -107.9732776044 2 ^3Au -107.9444102483 3 ^3Au -107.5868364598 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 877.971 167.133 Date and time (Linux) : Wed Oct 9 09:08:12 2019 Host name : nazare024.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 14 minutes 38 seconds Total wall time used in DALTON: 2 minutes 47 seconds Date and time (Linux) : Wed Oct 9 09:08:12 2019 Host name : nazare024.cluster