************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 08:25:51 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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: 0.06 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 08:25:51 2019 Host name : nazare079.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 -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 : 0.026 0.007 .-----------------------------------. | --- 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 08:25:51 2019 Host name : nazare079.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 : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 08:25:51 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster MP2 energy : -108.6196585001838315 Iter. 1: Coupled cluster CC2 energy : -108.6196527087036543 Iter. 2: Coupled cluster CC2 energy : -108.6206434343817335 Iter. 3: Coupled cluster CC2 energy : -108.6206950884564293 Iter. 4: Coupled cluster CC2 energy : -108.6206887000454913 Iter. 5: Coupled cluster CC2 energy : -108.6206886311116904 Iter. 6: Coupled cluster CC2 energy : -108.6206886904023037 Iter. 7: Coupled cluster CC2 energy : -108.6206886885814242 CC2 energy converged to within 0.10D-07 is -108.620688688581 Final 2-norm of the CC vector function: 1.00847389D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.3737804655 Total MP2 energy: -108.6196585002 Total CC2 energy: -108.6206886886 +--------------------------------------------+ ! 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: 1995 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9233590508 25.1258778949 2 0.9798125124 26.6620547297 3 1.1026623264 30.0049682169 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.697329637788130 @@ 1 2 -107.640876176143436 @@ 1 3 -107.518026362202562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1419 % Double Excitation Contribution : 2.8581 % ||T1||/||T2|| : 5.8299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.303542 | | 5 5 | 1 2 | 26 | | 0.904591 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.037876 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.037278 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.041587 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.060884 | | 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.034343 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.060884 | | 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.034343 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.040173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.197121 Printed all double excitations greater than 0.033812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0278 % Double Excitation Contribution : 3.9722 % ||T1||/||T2|| : 4.9168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.907379 | | 5 5 | 1 2 | 26 | | -0.329652 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.045201 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.056150 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.056150 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.077500 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.077500 | | 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.040075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195988 Printed all double excitations greater than 0.039861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4281 % Double Excitation Contribution : 3.5719 % ||T1||/||T2|| : 5.1958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.934618 | | 2 2 | 1 1 | 16 | | -0.207205 | | 3 3 | 1 1 | 18 | | -0.207205 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | -0.039716 | | 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | -0.039716 | | 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.068783 | | 1 6 5 2 | 2 2 2 1 | 31 20 | 1368 | -0.038989 | | 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.068783 | | 1 7 5 3 | 2 2 2 1 | 31 23 | 1371 | -0.038989 | | 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.040726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196396 Printed all double excitations greater than 0.037799 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8281308540 22.5345868454 2 0.9598510022 26.1188744046 3 1.0145055931 27.6061014775 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.792557834542663 @@ 1 2 -107.660837686403710 @@ 1 3 -107.606183095464743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5347 % Double Excitation Contribution (+/-): 0.1305 % / 0.3348 % ||T1||/||T2|| : 14.6258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.488865 | | 1 1 | 2 3 | 12 | | -0.234445 | | 5 5 | 1 2 | 26 | | 0.829143 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.018768 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.018768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199534 Printed all double excitations greater than 0.013643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7306 % Double Excitation Contribution (+/-): 0.4005 % / 0.8690 % ||T1||/||T2|| : 8.8190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.850053 | | 1 1 | 2 3 | 12 | | 0.281060 | | 5 5 | 1 2 | 26 | | -0.392836 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.027250 | | 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.027250 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.026503 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.026503 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.036011 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.036011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7380 % Double Excitation Contribution (+/-): 0.4577 % / 0.8043 % ||T1||/||T2|| : 8.8453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.757430 | | 2 2 | 1 1 | 16 | | 0.356560 | | 3 3 | 1 1 | 18 | | 0.356560 | | 5 5 | 1 2 | 26 | | 0.350464 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 2 2 1 | 16 8 | (+) 624 | -0.023098 | | 7 1 5 3 | 1 2 2 1 | 16 9 | (+) 796 | -0.023098 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.023416 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.026750 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.023416 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.026750 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.030205 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.030205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022468 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6365833762 17.3223148319 2 0.9528591746 25.9286170980 3 1.1428377856 31.0981980727 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.984105312365060 @@ 2 2 -107.667829513981133 @@ 2 3 -107.477850903014328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5828 % Double Excitation Contribution : 3.4172 % ||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 2 | 16 | | 0.973483 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.095200 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.040613 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.073949 | | 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.039067 | | 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.044347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 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 : 25.9286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1019 % Double Excitation Contribution : 2.8981 % ||T1||/||T2|| : 5.7884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.980143 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.050170 | | 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.041483 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.064585 | | 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.035669 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.065506 | | 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.035798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197081 Printed all double excitations greater than 0.034048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7480 % Double Excitation Contribution : 2.2520 % ||T1||/||T2|| : 6.5883 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 | 7 | | 0.981675 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.057454 | | 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.044894 | | 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.048616 | | 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.045055 | | 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | -0.034250 | | 6 5 1 1 | 2 5 3 3 | 8 17 | 1048 | -0.032439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197735 Printed all double excitations greater than 0.030013 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5288504317 14.3907522870 2 0.9245840787 25.1592126007 3 1.1160022914 30.3679671307 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.091838256864889 @@ 2 2 -107.696104609853947 @@ 2 3 -107.504686397174382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2492 % Double Excitation Contribution (+/-): 0.1936 % / 0.5572 % ||T1||/||T2|| : 11.4973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.982950 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.023434 | | 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.017446 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.023558 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.033563 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.018410 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.020861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.017330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1561 % Double Excitation Contribution (+/-): 0.2427 % / 0.6013 % ||T1||/||T2|| : 10.8396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.985168 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.023952 | | 2 1 3 3 | 2 5 1 1 | 7 12 | (+) 664 | -0.021205 | | 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.019844 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.031417 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.031655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4155 % Double Excitation Contribution (+/-): 0.1359 % / 0.4486 % ||T1||/||T2|| : 13.0416 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 | 7 | | 0.978073 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | 0.021640 | | 2 1 1 1 | 2 2 3 3 | 6 12 | (+) 204 | -0.016782 | | 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | 0.022078 | | 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | -0.015909 | | 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.021829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199415 Printed all double excitations greater than 0.015291 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6365833762 17.3223148319 2 0.9528591746 25.9286170980 3 1.1428377856 31.0981980727 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.984105312365060 @@ 3 2 -107.667829513981133 @@ 3 3 -107.477850903014328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5828 % Double Excitation Contribution : 3.4172 % ||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 2 | 16 | | 0.973483 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.073949 | | 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.039067 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.095200 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.040613 | | 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.044347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 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 : 25.9286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1019 % Double Excitation Contribution : 2.8981 % ||T1||/||T2|| : 5.7884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.980143 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.050170 | | 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.041483 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.065506 | | 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.035798 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.064585 | | 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.035669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197081 Printed all double excitations greater than 0.034048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7480 % Double Excitation Contribution : 2.2520 % ||T1||/||T2|| : 6.5883 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 | 8 | | 0.981675 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.057454 | | 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.048616 | | 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.045055 | | 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.044894 | | 3 5 5 1 | 1 6 2 3 | 19 18 | 1079 | -0.032439 | | 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.034250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197735 Printed all double excitations greater than 0.030013 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5288504317 14.3907522870 2 0.9245840787 25.1592126007 3 1.1160022914 30.3679671307 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.091838256864889 @@ 3 2 -107.696104609853961 @@ 3 3 -107.504686397174382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2492 % Double Excitation Contribution (+/-): 0.1936 % / 0.5572 % ||T1||/||T2|| : 11.4973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.982950 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.033563 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.018410 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.023434 | | 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.017446 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.020861 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.023558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.017330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1561 % Double Excitation Contribution (+/-): 0.2427 % / 0.6013 % ||T1||/||T2|| : 10.8396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.985168 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | -0.023952 | | 2 1 3 2 | 2 2 1 1 | 7 8 | (+) 628 | -0.021205 | | 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.019844 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.031655 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.031417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4155 % Double Excitation Contribution (+/-): 0.1359 % / 0.4486 % ||T1||/||T2|| : 13.0416 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 | 8 | | 0.978073 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | 0.021640 | | 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | -0.015909 | | 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.021829 | | 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | 0.022078 | | 2 1 3 2 | 2 5 1 1 | 7 11 | (+) 655 | 0.016782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199415 Printed all double excitations greater than 0.015291 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.739 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1109150825 30.2295371350 2 1.1145937097 30.3296376722 3 1.7894649514 48.6938183235 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.509773606063675 @@ 4 2 -107.506094978898744 @@ 4 3 -106.831223737154474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.2295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0951 % Double Excitation Contribution : 1.9049 % ||T1||/||T2|| : 7.1761 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 | 6 | | 0.700331 | | 3 2 | 1 1 | 4 | | 0.700331 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | -0.030449 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | -0.030449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198086 Printed all double excitations greater than 0.027604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.3296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2123 % Double Excitation Contribution : 1.7877 % ||T1||/||T2|| : 7.4121 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 | 6 | | -0.700758 | | 3 2 | 1 1 | 4 | | 0.700758 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 4 3 | 40 | -0.008263 | | 3 2 1 1 | 1 1 3 2 | 5 3 | 41 | 0.006145 | | 3 2 1 1 | 2 1 3 2 | 6 3 | 42 | 0.008044 | | 3 2 1 1 | 1 2 2 2 | 3 4 | 57 | 0.008263 | | 3 2 1 1 | 1 1 2 3 | 3 5 | 75 | -0.006145 | | 3 2 1 1 | 2 1 3 3 | 6 5 | 78 | 0.006375 | | 3 2 1 1 | 1 2 2 3 | 3 6 | 93 | -0.008044 | | 3 2 1 1 | 1 2 3 3 | 5 6 | 95 | -0.006375 | | 4 2 2 1 | 1 1 1 2 | 7 3 | 43 | 0.006239 | | 1 2 3 1 | 2 1 1 2 | 9 3 | 45 | -0.018191 | | 1 2 3 1 | 5 1 1 2 | 12 3 | 48 | 0.018191 | | 1 2 3 1 | 1 1 1 3 | 8 5 | 80 | -0.009258 | | 1 2 3 1 | 2 1 1 3 | 9 5 | 81 | -0.007015 | | 1 2 3 1 | 5 1 1 3 | 12 5 | 84 | 0.007015 | | 1 2 3 1 | 1 2 1 3 | 8 6 | 98 | -0.005790 | | 7 2 5 1 | 1 1 2 2 | 16 3 | 52 | 0.018068 | | 7 2 5 1 | 2 1 2 2 | 17 3 | 53 | -0.008475 | | 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.019422 | | 7 2 5 1 | 2 1 2 3 | 17 5 | 89 | -0.006224 | | 3 1 1 2 | 1 1 2 1 | 3 7 | 111 | -0.018191 | | 3 1 1 2 | 1 1 3 1 | 5 7 | 113 | -0.007015 | | 3 1 1 2 | 1 2 2 1 | 3 8 | 129 | -0.006239 | | 3 1 1 2 | 1 3 3 1 | 5 9 | 149 | 0.009258 | | 3 1 1 2 | 2 3 3 1 | 6 9 | 150 | 0.005790 | | 3 1 1 2 | 1 4 2 1 | 3 10 | 165 | -0.018191 | | 3 1 1 2 | 1 4 3 1 | 5 10 | 167 | -0.007015 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 115 | -0.005633 | | 4 1 2 2 | 1 4 1 1 | 7 10 | 169 | -0.005633 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 116 | -0.012445 | | 1 1 3 2 | 2 2 1 1 | 9 8 | 135 | -0.005633 | | 1 1 3 2 | 5 2 1 1 | 12 8 | 138 | 0.005633 | | 1 1 3 2 | 2 3 1 1 | 9 9 | 153 | -0.012445 | | 1 1 3 2 | 5 3 1 1 | 12 9 | 156 | 0.012445 | | 1 1 3 2 | 1 4 1 1 | 8 10 | 170 | -0.012445 | | 7 1 5 2 | 1 3 2 1 | 16 9 | 160 | 0.021080 | | 3 6 1 5 | 1 1 2 2 | 3 16 | 273 | -0.018068 | | 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | -0.019422 | | 3 6 1 5 | 1 2 2 2 | 3 17 | 291 | 0.008475 | | 3 6 1 5 | 1 2 3 2 | 5 17 | 293 | 0.006224 | | 1 6 3 5 | 1 1 1 2 | 8 16 | 278 | -0.021080 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 371 | -0.010137 | | 4 1 1 1 | 1 2 1 3 | 1 12 | 424 | -0.006969 | | 4 1 1 1 | 1 2 2 3 | 2 12 | 425 | -0.010137 | | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | -0.026003 | | 4 1 1 1 | 1 3 2 3 | 2 13 | 434 | -0.005686 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | -0.026003 | | 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.018621 | | 4 1 1 1 | 1 4 3 3 | 3 14 | 444 | -0.009708 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 373 | 0.010137 | | 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | 0.015807 | | 3 1 2 1 | 1 4 1 3 | 4 14 | 445 | -0.007092 | | 3 1 2 1 | 2 4 1 3 | 5 14 | 446 | -0.007384 | | 2 1 3 1 | 1 2 1 3 | 6 12 | 429 | -0.015340 | | 4 3 1 3 | 1 2 1 1 | 1 19 | 487 | -0.010137 | | 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.015807 | | 3 3 2 3 | 2 2 1 1 | 5 19 | 491 | 0.015340 | | 8 3 5 3 | 1 1 2 1 | 9 18 | 486 | 0.006969 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.026003 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.026003 | | 4 5 1 5 | 1 1 3 1 | 3 20 | 498 | 0.005686 | | 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.018621 | | 4 5 1 5 | 1 2 2 1 | 2 21 | 506 | 0.009708 | | 4 5 1 5 | 1 2 3 1 | 3 21 | 507 | 0.007092 | | 4 5 1 5 | 1 5 3 2 | 3 30 | 588 | -0.007384 | | 3 5 2 5 | 1 2 1 1 | 4 21 | 508 | -0.007384 | | 3 5 2 5 | 2 5 1 2 | 5 30 | 590 | 0.007384 | | 5 6 3 1 | 1 1 1 3 | 11 7 | 734 | -0.007309 | | 3 6 5 1 | 1 1 2 2 | 19 4 | 682 | -0.006791 | | 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.017525 | | 3 6 5 1 | 1 2 2 3 | 19 8 | 762 | 0.006208 | | 7 5 1 2 | 1 3 3 1 | 7 12 | 830 | 0.007309 | | 3 5 5 2 | 1 1 2 1 | 19 10 | 802 | -0.006858 | | 3 5 5 2 | 1 2 2 1 | 19 11 | 822 | -0.006745 | | 3 5 5 2 | 1 4 2 1 | 19 13 | 862 | 0.005373 | | 3 5 5 2 | 1 5 2 1 | 19 14 | 882 | -0.006858 | | 7 2 1 5 | 1 1 2 2 | 4 19 | 967 | 0.006791 | | 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.017525 | | 7 2 1 5 | 2 1 3 2 | 8 19 | 971 | -0.006208 | | 8 2 2 5 | 1 1 1 2 | 10 19 | 973 | 0.006745 | | 5 2 3 5 | 2 1 1 2 | 12 19 | 975 | -0.005373 | | 5 2 3 5 | 3 1 1 2 | 13 19 | 976 | -0.006858 | | 5 2 3 5 | 6 1 1 2 | 16 19 | 979 | 0.006858 | | 3 2 5 5 | 2 1 2 2 | 20 19 | 983 | 0.007830 | | 3 2 5 5 | 1 2 2 2 | 19 20 | 1002 | -0.007830 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1125 | -0.007665 | | 8 5 1 1 | 1 1 1 3 | 1 13 | 1136 | -0.006517 | | 8 5 1 1 | 1 2 2 3 | 2 14 | 1148 | 0.006965 | | 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | -0.021831 | | 8 5 1 1 | 1 3 2 3 | 2 15 | 1159 | 0.014092 | | 8 5 1 1 | 1 4 2 3 | 2 16 | 1170 | 0.008859 | | 8 5 1 1 | 1 6 2 3 | 2 18 | 1192 | -0.006056 | | 8 5 1 1 | 1 6 3 3 | 3 18 | 1193 | 0.005805 | | 7 5 2 1 | 2 5 1 2 | 5 11 | 1118 | 0.006923 | | 7 5 2 1 | 3 5 1 2 | 6 11 | 1119 | -0.005645 | | 7 5 2 1 | 1 6 1 2 | 4 12 | 1128 | -0.005638 | | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.023857 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1162 | 0.014092 | | 7 5 2 1 | 2 6 1 3 | 5 18 | 1195 | -0.006310 | | 7 5 2 1 | 3 6 1 3 | 6 18 | 1196 | 0.006096 | | 6 5 3 1 | 1 2 1 3 | 7 14 | 1153 | 0.006341 | | 4 5 5 1 | 1 6 2 2 | 11 12 | 1135 | 0.007100 | | 7 6 2 2 | 1 3 1 1 | 4 21 | 1227 | 0.005638 | | 6 6 3 2 | 2 2 1 1 | 8 20 | 1220 | -0.006923 | | 6 6 3 2 | 3 2 1 1 | 9 20 | 1221 | 0.005645 | | 6 6 3 2 | 1 3 1 1 | 7 21 | 1230 | 0.007665 | | 8 7 1 3 | 1 1 3 1 | 3 22 | 1237 | -0.007100 | | 7 7 2 3 | 1 1 1 1 | 4 22 | 1238 | 0.006517 | | 7 7 2 3 | 2 2 1 1 | 5 23 | 1250 | -0.006965 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.023857 | | 7 7 2 3 | 2 3 1 1 | 5 24 | 1261 | -0.014092 | | 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.021831 | | 6 7 3 3 | 2 3 1 1 | 8 24 | 1264 | -0.014092 | | 4 7 5 3 | 1 2 1 1 | 10 23 | 1255 | -0.006341 | | 7 1 2 5 | 2 1 1 1 | 5 25 | 1272 | -0.008859 | | 7 1 2 5 | 2 3 1 1 | 5 27 | 1294 | 0.006310 | | 7 1 2 5 | 3 3 1 1 | 6 27 | 1295 | -0.006096 | | 6 1 3 5 | 2 3 1 1 | 8 27 | 1297 | 0.006056 | | 6 1 3 5 | 3 3 1 1 | 9 27 | 1298 | -0.005805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9992 Printed all single excitations greater than 0.198204 Printed all double excitations greater than 0.005348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.6938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5583 % Double Excitation Contribution : 6.4417 % ||T1||/||T2|| : 3.8110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | 0.965396 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.196546 | | 6 1 3 5 | 1 4 1 2 | 7 33 | 1362 | 0.060913 | | 4 1 5 5 | 1 4 1 2 | 10 33 | 1365 | 0.060913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.193451 Printed all double excitations greater than 0.050761 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 6 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 1.0868819953 29.5755635639 2 1.1156420525 30.3581645304 3 1.7766325776 48.3446316686 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.533806693323200 @@ 4 2 -107.505046636115352 @@ 4 3 -106.844056110994700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.5756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4993 % Double Excitation Contribution (+/-): 0.1087 % / 0.3920 % ||T1||/||T2|| : 14.0963 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 | 6 | | 0.705281 | | 3 2 | 1 1 | 4 | | 0.705281 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004132 | | 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | -0.003086 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004032 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004132 | | 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | 0.003086 | | 3 2 1 1 | 2 1 2 3 | 4 5 | (+) 76 | -0.003560 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.003173 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (+) 93 | 0.003560 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004032 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.003173 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.004492 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.007053 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005220 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.009034 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.004556 | | 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.003523 | | 1 2 3 1 | 1 2 1 3 | 8 6 | (-) 98 | -0.002890 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.005613 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.008989 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.004219 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.009562 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.003106 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005220 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.009034 | | 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.003523 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.004492 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.004556 | | 3 1 1 2 | 2 3 3 1 | 6 9 | (-) 150 | 0.002890 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.007053 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 169 | -0.003458 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | -0.004265 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.006200 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.004265 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | -0.008513 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | -0.006200 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.005538 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.007211 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.010414 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.005613 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.008989 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.009562 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.004219 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.003106 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.005538 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | -0.007211 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | -0.010414 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (+) 424 | -0.003108 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.003480 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004024 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.005065 | | 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.003458 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.012155 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.003124 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | 0.010660 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.005882 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.009224 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.003936 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.004834 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.007084 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.007842 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.003538 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.003688 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (+) 429 | -0.003014 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.007599 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005681 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004024 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.005065 | | 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.003458 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.007084 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.007842 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (+) 491 | -0.003014 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.007599 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005681 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (+) 486 | -0.003108 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.003480 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.010660 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.012155 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.003124 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.005882 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.009224 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.003936 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.004834 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.003538 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.003688 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | -0.003618 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.003374 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.008641 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.003075 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.003618 | | 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.003425 | | 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.002960 | | 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.002971 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.003374 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.008641 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.003075 | | 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.002960 | | 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.002971 | | 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.003425 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.003907 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.003907 | | 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | 0.003203 | | 8 5 1 1 | 1 2 2 3 | 2 14 | (-) 1148 | -0.003471 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | 0.009405 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | -0.005737 | | 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | -0.004394 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | -0.003427 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | 0.008036 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.011821 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | -0.007008 | | 7 5 2 1 | 2 6 1 3 | 5 18 | (-) 1195 | 0.003167 | | 7 5 2 1 | 3 6 1 3 | 6 18 | (-) 1196 | -0.003058 | | 6 5 3 1 | 1 2 1 3 | 7 14 | (-) 1153 | -0.003152 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.003511 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.003427 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.003511 | | 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.003203 | | 7 7 2 3 | 2 2 1 1 | 5 23 | (-) 1250 | -0.003471 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.008036 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.011821 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.007008 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.009405 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.005737 | | 4 7 5 3 | 1 2 1 1 | 10 23 | (-) 1255 | -0.003152 | | 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | -0.004394 | | 7 1 2 5 | 2 3 1 1 | 5 27 | (-) 1294 | 0.003167 | | 7 1 2 5 | 3 3 1 1 | 6 27 | (-) 1295 | -0.003058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.199499 Printed all double excitations greater than 0.002831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.3582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4384 % Double Excitation Contribution (+/-): 0.1110 % / 0.4506 % ||T1||/||T2|| : 13.3065 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 | 6 | | 0.705118 | | 3 2 | 1 1 | 4 | | -0.705118 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | -0.009696 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | -0.004156 | | 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.004398 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | 0.004049 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004156 | | 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | 0.006185 | | 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | 0.004398 | | 3 2 1 1 | 2 1 2 3 | 4 5 | (+) 76 | 0.003589 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | 0.003209 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (+) 93 | 0.003589 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004049 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.003209 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.004577 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | -0.007108 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | -0.004054 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | 0.007108 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | 0.004643 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | -0.005675 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | 0.009093 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | -0.004266 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | 0.009785 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | -0.003133 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.004054 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.007108 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.004577 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.004643 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.007108 | | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 133 | 0.004072 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 151 | -0.004757 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 151 | 0.005035 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004299 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 134 | 0.005035 | | 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | 0.004250 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.004299 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.004299 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.004299 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 188 | 0.003657 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.005647 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.007334 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.010612 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.005675 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.009093 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.009785 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.004266 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.003133 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.005647 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.007334 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.010612 | | 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | 0.005102 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (+) 424 | 0.003135 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | -0.003507 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | -0.004054 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | -0.005102 | | 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | 0.003477 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.014602 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | -0.003151 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.011572 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | -0.005979 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | 0.009375 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | 0.003979 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | -0.004886 | | 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | -0.005102 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.007191 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.007957 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | -0.003570 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | -0.003717 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (+) 429 | 0.003061 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | -0.007721 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005736 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004054 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.005102 | | 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.003477 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.007191 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.007957 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (+) 491 | -0.003061 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.007721 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005736 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (+) 486 | -0.003135 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.003507 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.011572 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.014602 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.003151 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.005979 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.009375 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.003979 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.004886 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.003570 | | 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | 0.003717 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.003717 | | 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | -0.003717 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.003678 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.003418 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.008829 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.003124 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.003678 | | 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.003009 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | 0.003418 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | 0.008829 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | -0.003124 | | 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | 0.003009 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | 0.003941 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.003941 | | 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.003278 | | 8 5 1 1 | 1 2 2 3 | 2 14 | (-) 1148 | 0.003504 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.009550 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005804 | | 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.004456 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.003486 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.009170 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | -0.005288 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.013438 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.008377 | | 7 5 2 1 | 2 6 1 3 | 5 18 | (-) 1195 | -0.003637 | | 7 5 2 1 | 3 6 1 3 | 6 18 | (-) 1196 | 0.003604 | | 6 5 3 1 | 1 2 1 3 | 7 14 | (-) 1153 | 0.003190 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.003577 | | 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.005288 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.003486 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.003577 | | 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.003278 | | 7 7 2 3 | 2 2 1 1 | 5 23 | (-) 1250 | -0.003504 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.009170 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.013438 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.008377 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.009550 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.005804 | | 4 7 5 3 | 1 2 1 1 | 10 23 | (-) 1255 | -0.003190 | | 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | -0.004456 | | 7 1 2 5 | 2 3 1 1 | 5 27 | (-) 1294 | 0.003637 | | 7 1 2 5 | 3 3 1 1 | 6 27 | (-) 1295 | -0.003604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.199438 Printed all double excitations greater than 0.002998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.3446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2037 % Double Excitation Contribution (+/-): 0.2153 % / 0.5810 % ||T1||/||T2|| : 11.1618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.992202 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 2 1 | 16 7 | (+) 124 | 0.021382 | | 1 6 3 5 | 5 1 1 2 | 12 16 | (+) 282 | 0.021382 | | 6 1 3 5 | 1 4 1 2 | 7 33 | (-) 1362 | 0.030145 | | 6 1 3 5 | 2 5 1 2 | 8 34 | (-) 1374 | -0.019388 | | 4 1 5 5 | 1 4 1 2 | 10 33 | (-) 1365 | 0.030145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199202 Printed all double excitations greater than 0.017847 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7107483594 19.3404466850 2 0.8528328855 23.2067633140 3 0.8957521482 24.3746558606 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.909940329154608 @@ 5 2 -107.767855803090185 @@ 5 3 -107.724936540415271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1972 % Double Excitation Contribution : 1.8028 % ||T1||/||T2|| : 7.3804 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 | 19 | | 0.693550 | | 7 3 | 1 1 | 22 | | -0.693550 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.036458 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.036458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198189 Printed all double excitations greater than 0.026853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4307 % Double Excitation Contribution : 2.5693 % ||T1||/||T2|| : 6.1580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 31 | | -0.201688 | | 5 1 | 1 3 | 13 | | 0.630762 | | 6 2 | 1 1 | 19 | | -0.512561 | | 7 3 | 1 1 | 22 | | -0.512561 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.039459 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.032214 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.032214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197414 Printed all double excitations greater than 0.032058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9904 % Double Excitation Contribution : 3.0096 % ||T1||/||T2|| : 5.6769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.252065 | | 5 1 | 1 3 | 13 | | 0.704651 | | 6 2 | 1 1 | 19 | | 0.427367 | | 7 3 | 1 1 | 22 | | 0.427367 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.039977 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.047637 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.060959 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.060959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196967 Printed all double excitations greater than 0.034696 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6194071734 16.8549265768 2 0.6619016174 18.0112592204 3 0.8138364611 22.1456166274 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.001281515218778 @@ 5 2 -107.958787071177397 @@ 5 3 -107.806852227470387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6053 % Double Excitation Contribution (+/-): 0.1224 % / 0.2723 % ||T1||/||T2|| : 15.8861 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 | 19 | | 0.686481 | | 7 3 | 1 1 | 22 | | 0.686481 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003126 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003126 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.002602 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003091 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.002602 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003091 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004513 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004334 | | 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.002955 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.005157 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.007818 | | 1 2 5 2 | 2 2 1 1 | 26 17 | (+) 570 | -0.002773 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.002709 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.002958 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012044 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009970 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.002824 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.004350 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003725 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006567 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003943 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003553 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004245 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004080 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.006281 | | 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | 0.002982 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003678 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.002907 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003458 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004513 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004334 | | 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.002955 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.005157 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.007818 | | 5 5 1 5 | 5 1 3 1 | 17 20 | (+) 663 | -0.002773 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003553 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004245 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004080 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006281 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.007947 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.002907 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.002931 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.002709 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.002958 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.006093 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009970 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004348 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003458 | | 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.002982 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003678 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.007913 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.002824 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012044 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.004350 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003725 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006567 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003943 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.003233 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004496 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003233 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004496 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.002515 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009191 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.002549 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009191 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005108 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003491 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.002742 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003220 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002991 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004545 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003898 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003383 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003797 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005582 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005582 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003572 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003111 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003556 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003735 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004899 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.002559 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.006475 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.004706 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.002886 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003929 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002526 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.007601 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.007601 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003449 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002526 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007384 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003788 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009191 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.002515 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009191 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.002549 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005108 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003491 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.002742 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003220 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002991 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005582 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004545 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003898 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003383 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003797 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005582 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002526 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003572 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003556 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.006475 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.004706 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.002559 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003929 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003735 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004899 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.007601 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.002886 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003111 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002526 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007384 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.007601 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003449 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003788 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004334 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004334 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.006093 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.007947 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004348 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.007913 | | 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.002931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199605 Printed all double excitations greater than 0.002513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5817 % Double Excitation Contribution (+/-): 0.1089 % / 0.3094 % ||T1||/||T2|| : 15.4290 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 | 19 | | -0.692709 | | 7 3 | 1 1 | 22 | | 0.692709 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.002606 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.003179 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.002606 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003179 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004628 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.004583 | | 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | 0.002925 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.005726 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.008271 | | 1 2 5 2 | 2 2 1 1 | 26 17 | (+) 570 | 0.002771 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | -0.002750 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003102 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012384 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.007838 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.009533 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.006427 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.004118 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.005763 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.004440 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003846 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.004269 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004371 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006153 | | 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003402 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003757 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.009330 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.004955 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003355 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004628 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004583 | | 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.002925 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.005726 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.008271 | | 5 5 1 5 | 5 1 3 1 | 17 20 | (+) 663 | -0.002771 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003846 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004269 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004371 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006153 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003626 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.009330 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003355 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.002750 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003102 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.009156 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.007838 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003855 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.004955 | | 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.003402 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003757 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.003936 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.009533 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012384 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.006427 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004118 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005763 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004440 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.002904 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004401 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.002904 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004401 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.002701 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.009274 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.002620 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.006043 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005287 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003616 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.002879 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003375 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.003044 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004648 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.003981 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003518 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.003830 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.005519 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.003607 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | 0.003071 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003542 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.003396 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.004499 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.003881 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.005182 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.002788 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.006284 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.005847 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003674 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.002831 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003672 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003441 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.007299 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.003439 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002589 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003605 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.003710 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.006043 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.002701 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009274 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.002620 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005287 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003616 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.002879 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003375 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003044 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004648 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003981 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003518 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003830 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005519 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.002589 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.003396 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003607 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (+) 1619 | -0.002676 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003542 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.004499 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003605 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.006284 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.005847 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.002788 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003672 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003881 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005182 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003674 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.002831 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003071 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003441 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.007299 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003439 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003710 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004409 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.005030 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.002775 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.003008 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.003321 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.004351 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004409 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.005030 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.002775 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.003008 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009156 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003626 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003855 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.003936 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.003321 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.004351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199581 Printed all double excitations greater than 0.002587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3619 % Double Excitation Contribution (+/-): 0.1833 % / 0.4547 % ||T1||/||T2|| : 12.4791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.362390 | | 5 1 | 1 3 | 13 | | 0.898483 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.016125 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.024285 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.024285 | | 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | 0.017353 | | 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | 0.017353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.015976 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5627323499 15.3127261800 2 0.9774425212 26.5975639886 3 1.0722731539 29.1780367676 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.057956338699199 @@ 6 2 -107.643246167341147 @@ 6 3 -107.548415534727042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9218 % Double Excitation Contribution : 3.0782 % ||T1||/||T2|| : 5.6113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.973731 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.036962 | | 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.038742 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.088207 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.067579 | | 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.036865 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.042182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196898 Printed all double excitations greater than 0.035089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0257 % Double Excitation Contribution : 2.9743 % ||T1||/||T2|| : 5.7115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.981280 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.035768 | | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.067395 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.067814 | | 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.036366 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.054712 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.038215 | | 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.035828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197003 Printed all double excitations greater than 0.034492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0323 % Double Excitation Contribution : 2.9677 % ||T1||/||T2|| : 5.7180 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 | 10 | | 0.982080 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 4 1 1 | 25 10 | 331 | -0.035372 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.057090 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.055230 | | 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.050026 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.066532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197010 Printed all double excitations greater than 0.034454 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4984046252 13.5622797486 2 0.9605765750 26.1386182447 3 1.0573582957 28.7721828319 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.122284063370145 @@ 6 2 -107.660112113606317 @@ 6 3 -107.563330392879195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2581 % Double Excitation Contribution (+/-): 0.2075 % / 0.5344 % ||T1||/||T2|| : 11.5664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.982160 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.021912 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.032390 | | 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.017922 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020115 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.021876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1696 % Double Excitation Contribution (+/-): 0.2313 % / 0.5991 % ||T1||/||T2|| : 10.9279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.978927 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.025052 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.031969 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (+) 383 | 0.022430 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.032309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018226 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0957 % Double Excitation Contribution (+/-): 0.2427 % / 0.6616 % ||T1||/||T2|| : 10.4679 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 | 10 | | 0.982289 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.028214 | | 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.029172 | | 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | 0.024693 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.023482 | | 5 3 3 2 | 4 2 1 1 | 14 5 | (+) 1326 | 0.023775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019019 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5627323499 15.3127261800 2 0.9774425212 26.5975639886 3 1.0722731539 29.1780367676 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.057956338699185 @@ 7 2 -107.643246167341161 @@ 7 3 -107.548415534727042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9218 % Double Excitation Contribution : 3.0782 % ||T1||/||T2|| : 5.6113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.973731 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.036962 | | 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.036865 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.088207 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.067579 | | 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.038742 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.042182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196898 Printed all double excitations greater than 0.035089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0257 % Double Excitation Contribution : 2.9743 % ||T1||/||T2|| : 5.7115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.981280 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.036366 | | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.067395 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.067814 | | 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.035768 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.054712 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.038215 | | 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.035828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197003 Printed all double excitations greater than 0.034492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0323 % Double Excitation Contribution : 2.9677 % ||T1||/||T2|| : 5.7180 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 | 11 | | 0.982080 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 5 2 1 | 12 12 | 386 | -0.035372 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.057090 | | 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.050026 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.055230 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.066532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197010 Printed all double excitations greater than 0.034454 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4984046252 13.5622797486 2 0.9605765750 26.1386182447 3 1.0573582957 28.7721828319 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.122284063370145 @@ 7 2 -107.660112113606317 @@ 7 3 -107.563330392879180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2581 % Double Excitation Contribution (+/-): 0.2075 % / 0.5344 % ||T1||/||T2|| : 11.5664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.982160 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.017922 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.021912 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.021876 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.032390 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1696 % Double Excitation Contribution (+/-): 0.2313 % / 0.5991 % ||T1||/||T2|| : 10.9279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.978927 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.025052 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.031969 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (+) 329 | 0.022430 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.032309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018226 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0957 % Double Excitation Contribution (+/-): 0.2427 % / 0.6616 % ||T1||/||T2|| : 10.4679 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 | 11 | | 0.982289 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.028214 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (+) 1118 | -0.023775 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | 0.024693 | | 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.029172 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.023482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019019 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6994963559 19.0342640943 2 0.7107488389 19.3404597311 3 1.4631333263 39.8138830917 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.921192332664958 @@ 8 2 -107.909939849717176 @@ 8 3 -107.157555362306397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5397 % Double Excitation Contribution : 1.4603 % ||T1||/||T2|| : 8.2146 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 | 7 | | -0.692741 | | 7 2 | 1 1 | 4 | | 0.692741 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.005126 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006301 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.005125 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006301 | | 1 3 5 2 | 5 1 1 1 | 29 4 | 131 | -0.004972 | | 1 3 5 2 | 2 1 2 1 | 31 4 | 133 | 0.004972 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.010118 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006083 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.011193 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.015840 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.008761 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.007696 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008503 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.006305 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.009819 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008503 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.010118 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006083 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.015839 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.011194 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.008761 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.006306 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.009819 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.007696 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.005726 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008758 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.005725 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008758 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.019246 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.019246 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.011033 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.007507 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006255 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011909 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.005397 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009460 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008128 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.007291 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.007907 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011909 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.006690 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.008827 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.008827 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005118 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.006690 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.015526 | | 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | 0.004862 | | 8 1 3 3 | 1 3 1 1 | 16 10 | 502 | -0.005013 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.015526 | | 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | -0.004862 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.005118 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.007684 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.019246 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.019246 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.011032 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.007507 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006255 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.005397 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009460 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008128 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.007291 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.007907 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011909 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011909 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.005118 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.006690 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.006690 | | 5 1 3 2 | 4 5 1 1 | 14 11 | 880 | 0.005012 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.015526 | | 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | 0.004862 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.008827 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.008827 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005118 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.015526 | | 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | 0.004862 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.007684 | | 8 1 1 1 | 1 5 1 2 | 1 10 | 1126 | -0.004893 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.010118 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.018873 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.006358 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.008761 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.008850 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.017237 | | 7 1 2 1 | 3 5 1 2 | 6 10 | 1131 | -0.005426 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.012500 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006083 | | 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | 0.006282 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.013498 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.013615 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.011888 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.008959 | | 4 1 5 1 | 1 4 2 2 | 11 9 | 1125 | -0.005077 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.023375 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.011004 | | 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.008353 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.015005 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006083 | | 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | -0.006282 | | 7 3 2 3 | 2 1 1 1 | 5 18 | 1218 | 0.005077 | | 7 3 2 3 | 3 1 1 1 | 6 18 | 1219 | 0.004894 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.018873 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.006359 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.023375 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.010118 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.011005 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.017236 | | 4 3 5 3 | 1 1 2 1 | 11 18 | 1224 | 0.005425 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.013497 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.015005 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.011888 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.008959 | | 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.008354 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.008761 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.013614 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.008849 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.012501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198534 Printed all double excitations greater than 0.004834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1972 % Double Excitation Contribution : 1.8028 % ||T1||/||T2|| : 7.3804 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 | 7 | | 0.693549 | | 7 2 | 1 1 | 4 | | 0.693550 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.036461 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.036459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198189 Printed all double excitations greater than 0.026853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4392 % Double Excitation Contribution : 3.5608 % ||T1||/||T2|| : 5.2042 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 | 8 | | -0.686085 | | 7 2 | 2 1 | 5 | | 0.686035 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.038461 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.038458 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.040707 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.037808 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.042789 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.040706 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.042787 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.037818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196407 Printed all double excitations greater than 0.037740 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6619021637 18.0112740848 2 0.6975436324 18.9811277839 3 1.4375927712 39.1188892339 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.958786524921038 @@ 8 2 -107.923145056202628 @@ 8 3 -107.183095917405467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5817 % Double Excitation Contribution (+/-): 0.1089 % / 0.3094 % ||T1||/||T2|| : 15.4294 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 | 7 | | 0.692703 | | 7 2 | 1 1 | 4 | | 0.692715 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.002606 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003179 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.002606 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003179 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004584 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005240 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.006482 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003968 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.003582 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004744 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003967 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004584 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.009155 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003936 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.006482 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005239 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003627 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.003581 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003855 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004745 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.002904 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004402 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.002904 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004401 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009275 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.002701 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006043 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.002620 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005288 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.003617 | | 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.002879 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003374 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.003044 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.005519 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004648 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.003981 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003518 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.003830 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003607 | | 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003071 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003542 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004499 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.002589 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003605 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.003397 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003881 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.005182 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003321 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.002789 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.006283 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.005847 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003675 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.002831 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003673 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.007299 | | 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003439 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003441 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003710 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.002701 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006044 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.002620 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009275 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005287 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.003617 | | 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.002879 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003375 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.003044 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004648 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.003981 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003518 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.003830 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.005519 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.003397 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003607 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (+) 873 | 0.002676 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003441 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.006282 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.005846 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.002789 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003673 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.007299 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003675 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.002831 | | 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003071 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003542 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004499 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003881 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.005182 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.002589 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003605 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003321 | | 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003439 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003710 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004410 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.005030 | | 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.002925 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.008979 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003139 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.004351 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003846 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004269 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.005725 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.008269 | | 7 1 2 1 | 3 5 1 2 | 6 10 | (+) 1131 | -0.002770 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004372 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.006154 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.002774 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.003008 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.002750 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.003102 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.006426 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.005393 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005763 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004440 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004628 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.011239 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.004206 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004118 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.007341 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.002775 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.003008 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.002750 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.003102 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004628 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.009155 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.008979 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003936 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003138 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.011239 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004409 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.005030 | | 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.002925 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.004206 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.005725 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.008269 | | 4 3 5 3 | 1 1 2 1 | 11 18 | (+) 1224 | -0.002770 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.006425 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003627 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.007342 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003855 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005763 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004440 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004118 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.004351 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.005393 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003846 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004270 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004372 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.006154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199581 Printed all double excitations greater than 0.002587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4352 % Double Excitation Contribution (+/-): 0.1353 % / 0.4295 % ||T1||/||T2|| : 13.2685 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 | 7 | | -0.695705 | | 7 2 | 1 1 | 4 | | 0.695706 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.017979 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.017979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.015031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9955 % Double Excitation Contribution (+/-): 0.1906 % / 0.8139 % ||T1||/||T2|| : 9.9273 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 | 8 | | 0.691073 | | 7 2 | 2 1 | 5 | | 0.691082 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.020621 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.020618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020045 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster RSTAR energy : -108.6206886885814242 Iter. 1: Coupled cluster CCSD energy : -108.6292295760071624 Iter. 2: Coupled cluster CCSD energy : -108.6334640910590394 Iter. 3: Coupled cluster CCSD energy : -108.6333929997501855 Iter. 4: Coupled cluster CCSD energy : -108.6334538574159581 Iter. 5: Coupled cluster CCSD energy : -108.6334579481686262 Iter. 6: Coupled cluster CCSD energy : -108.6334582227166834 Iter. 7: Coupled cluster CCSD energy : -108.6334584473889606 Iter. 8: Coupled cluster CCSD energy : -108.6334584347811472 Iter. 9: Coupled cluster CCSD energy : -108.6334584321938621 CCSD energy converged to within 0.10D-07 is -108.633458432194 Final 2-norm of the CC vector function: 1.15071079D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.3737804655 Total RSTAR energy: -108.6206886886 Total CCSD energy: -108.6334584322 +--------------------------------------------+ ! 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: 1995 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 0.9165840241 24.9415200395 2 0.9778384010 26.6083364251 3 1.0936681641 29.7602246123 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.716874408130323 @@ 1 2 -107.655620031184398 @@ 1 3 -107.539790268063911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3527 % Double Excitation Contribution : 4.6473 % ||T1||/||T2|| : 4.5297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.346476 | | 5 5 | 1 2 | 26 | | 0.875776 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.052229 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.050849 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.051236 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.064605 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.064605 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.047274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.195297 Printed all double excitations greater than 0.043115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6065 % Double Excitation Contribution : 5.3935 % ||T1||/||T2|| : 4.1882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.884904 | | 5 5 | 1 2 | 26 | | -0.371251 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.059147 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.058967 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.058967 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.085829 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.085829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.194532 Printed all double excitations greater than 0.046448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2857 % Double Excitation Contribution : 5.7143 % ||T1||/||T2|| : 4.0620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.917821 | | 2 2 | 1 1 | 16 | | -0.218955 | | 3 3 | 1 1 | 18 | | -0.218955 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | -0.058851 | | 6 1 5 2 | 1 2 2 1 | 16 8 | 624 | 0.050296 | | 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | -0.058851 | | 7 1 5 3 | 1 2 2 1 | 16 9 | 796 | 0.050296 | | 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.078238 | | 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.078238 | | 6 6 1 1 | 2 1 3 3 | 8 7 | 1513 | -0.049542 | | 7 7 1 1 | 2 1 3 3 | 8 7 | 1723 | -0.049542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.194202 Printed all double excitations greater than 0.047809 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 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 0.8252044079 22.4549541939 2 0.9577657532 26.0621318931 3 1.0137992461 27.5868807963 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.808254024338098 @@ 1 2 -107.675692679007753 @@ 1 3 -107.619659186133305 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 : 99.2796 % Double Excitation Contribution (+/-): 0.1280 % / 0.5924 % ||T1||/||T2|| : 11.7392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.497800 | | 1 1 | 2 3 | 12 | | -0.236805 | | 5 5 | 1 2 | 26 | | 0.821931 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.021500 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.021500 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.020052 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.020052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199278 Printed all double excitations greater than 0.016975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5519 % Double Excitation Contribution (+/-): 0.3159 % / 1.1321 % ||T1||/||T2|| : 8.2497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.828745 | | 1 1 | 2 3 | 12 | | 0.347560 | | 5 5 | 1 2 | 26 | | -0.375339 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.028191 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.026128 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.026128 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.039257 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.039257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4868 % Double Excitation Contribution (+/-): 0.4204 % / 1.0928 % ||T1||/||T2|| : 8.0677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.223648 | | 1 1 | 2 3 | 12 | | 0.710897 | | 2 2 | 1 1 | 16 | | 0.376760 | | 3 3 | 1 1 | 18 | | 0.376760 | | 5 5 | 1 2 | 26 | | 0.371439 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.028427 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.028427 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.033239 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.033239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024602 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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 0.6283630162 17.0986274558 2 0.9455855851 25.7306926599 3 1.1337211106 30.8501207288 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.005095416042550 @@ 2 2 -107.687872847081564 @@ 2 3 -107.499737321546519 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 : 94.1648 % Double Excitation Contribution : 5.8352 % ||T1||/||T2|| : 4.0171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.961053 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.141685 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.049703 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.090684 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.051328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194077 Printed all double excitations greater than 0.048312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4768 % Double Excitation Contribution : 4.5232 % ||T1||/||T2|| : 4.5944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.972439 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.067253 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.045607 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.072988 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.076864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.195424 Printed all double excitations greater than 0.042536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2176 % Double Excitation Contribution : 3.7824 % ||T1||/||T2|| : 5.0436 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 | 7 | | 0.975271 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.062525 | | 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.046215 | | 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.062076 | | 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.058178 | | 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.051261 | | 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.051633 | | 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.044978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196181 Printed all double excitations greater than 0.038897 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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 0.5258210854 14.3083195799 2 0.9179794623 24.9794918442 3 1.1079365196 30.1484863159 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.107637346815920 @@ 2 2 -107.715478969943049 @@ 2 3 -107.525521912562397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9618 % Double Excitation Contribution (+/-): 0.1747 % / 0.8635 % ||T1||/||T2|| : 9.7634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.981151 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.025662 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.024751 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.045416 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.021671 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.024982 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.020459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7961 % Double Excitation Contribution (+/-): 0.2226 % / 0.9813 % ||T1||/||T2|| : 9.0589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.983584 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 2 1 2 | 13 27 | (-) 481 | 0.022776 | | 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.022404 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.037765 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.037552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0843 % Double Excitation Contribution (+/-): 0.1466 % / 0.7691 % ||T1||/||T2|| : 10.4024 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 | 7 | | 0.976690 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | 0.022906 | | 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | 0.023846 | | 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | -0.019996 | | 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.030420 | | 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.026380 | | 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.024912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199082 Printed all double excitations greater than 0.019138 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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 0.6283630162 17.0986274558 2 0.9455855851 25.7306926599 3 1.1337211106 30.8501207288 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.005095416042550 @@ 3 2 -107.687872847081564 @@ 3 3 -107.499737321546519 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 : 94.1648 % Double Excitation Contribution : 5.8352 % ||T1||/||T2|| : 4.0171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.961053 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.090684 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.141685 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.049703 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.051328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194077 Printed all double excitations greater than 0.048312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4768 % Double Excitation Contribution : 4.5232 % ||T1||/||T2|| : 4.5944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.972439 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.067253 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.045607 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.076864 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.072988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.195424 Printed all double excitations greater than 0.042536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2176 % Double Excitation Contribution : 3.7824 % ||T1||/||T2|| : 5.0436 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 | 8 | | 0.975271 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.062525 | | 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.062076 | | 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.058178 | | 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.046215 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.051261 | | 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.051633 | | 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.044978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196181 Printed all double excitations greater than 0.038897 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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 0.5258210854 14.3083195799 2 0.9179794623 24.9794918442 3 1.1079365196 30.1484863159 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.107637346815920 @@ 3 2 -107.715478969943049 @@ 3 3 -107.525521912562397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9618 % Double Excitation Contribution (+/-): 0.1747 % / 0.8635 % ||T1||/||T2|| : 9.7634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.981151 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.045416 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.021671 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.025662 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.024982 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.024751 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.020459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7961 % Double Excitation Contribution (+/-): 0.2226 % / 0.9813 % ||T1||/||T2|| : 9.0589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.983584 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 3 2 1 2 | 15 27 | (-) 483 | 0.022776 | | 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.022404 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.037552 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.037765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0843 % Double Excitation Contribution (+/-): 0.1466 % / 0.7691 % ||T1||/||T2|| : 10.4024 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 | 8 | | 0.976690 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | 0.022906 | | 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | -0.019996 | | 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.030420 | | 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | 0.023846 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.026380 | | 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.024912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199082 Printed all double excitations greater than 0.019138 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 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 1.0986606609 29.8960773597 2 1.1016844385 29.9783585351 3 1.1149318744 30.3388396025 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.534797771308021 @@ 4 2 -107.531773993657993 @@ 4 3 -107.518526557782607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.8961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4234 % Double Excitation Contribution : 3.5766 % ||T1||/||T2|| : 5.1923 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 | 6 | | 0.694326 | | 3 2 | 1 1 | 4 | | 0.694326 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 3 3 | 39 | -0.018634 | | 3 2 1 1 | 2 1 2 2 | 4 3 | 40 | -0.008715 | | 3 2 1 1 | 1 1 3 2 | 5 3 | 41 | 0.008906 | | 3 2 1 1 | 2 1 3 2 | 6 3 | 42 | 0.009128 | | 3 2 1 1 | 1 2 2 2 | 3 4 | 57 | -0.008715 | | 3 2 1 1 | 1 1 2 3 | 3 5 | 75 | 0.008906 | | 3 2 1 1 | 2 1 3 3 | 6 5 | 78 | 0.010575 | | 3 2 1 1 | 1 2 2 3 | 3 6 | 93 | 0.009128 | | 3 2 1 1 | 1 2 3 3 | 5 6 | 95 | 0.010575 | | 1 2 3 1 | 2 1 1 2 | 9 3 | 45 | -0.019483 | | 1 2 3 1 | 5 1 1 2 | 12 3 | 48 | 0.015626 | | 1 2 3 1 | 1 1 1 3 | 8 5 | 80 | -0.013767 | | 1 2 3 1 | 2 1 1 3 | 9 5 | 81 | -0.008884 | | 7 2 5 1 | 1 1 2 2 | 16 3 | 52 | 0.022106 | | 7 2 5 1 | 2 1 2 2 | 17 3 | 53 | -0.011822 | | 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.031760 | | 7 2 5 1 | 2 1 2 3 | 17 5 | 89 | -0.011437 | | 3 1 1 2 | 1 1 2 1 | 3 7 | 111 | 0.015626 | | 3 1 1 2 | 1 3 3 1 | 5 9 | 149 | -0.013767 | | 3 1 1 2 | 1 4 2 1 | 3 10 | 165 | 0.019483 | | 3 1 1 2 | 1 4 3 1 | 5 10 | 167 | 0.008884 | | 4 1 2 2 | 1 2 1 1 | 7 8 | 133 | -0.009948 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 151 | -0.011512 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 116 | -0.012888 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 134 | -0.011512 | | 1 1 3 2 | 1 3 1 1 | 8 9 | 152 | -0.011194 | | 1 1 3 2 | 2 3 1 1 | 9 9 | 153 | 0.008088 | | 1 1 3 2 | 5 3 1 1 | 12 9 | 156 | -0.012888 | | 1 1 3 2 | 1 4 1 1 | 8 10 | 170 | -0.008088 | | 7 1 5 2 | 1 3 2 1 | 16 9 | 160 | -0.033273 | | 3 6 1 5 | 1 1 2 2 | 3 16 | 273 | 0.022106 | | 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | 0.031760 | | 3 6 1 5 | 1 2 2 2 | 3 17 | 291 | -0.011822 | | 3 6 1 5 | 1 2 3 2 | 5 17 | 293 | -0.011437 | | 1 6 3 5 | 1 1 1 2 | 8 16 | 278 | -0.033273 | | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.011646 | | 4 1 1 1 | 1 2 1 3 | 1 12 | 424 | -0.009604 | | 4 1 1 1 | 1 2 2 3 | 2 12 | 425 | -0.012489 | | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | -0.036914 | | 4 1 1 1 | 1 3 2 3 | 2 13 | 434 | -0.007842 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | -0.035061 | | 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.026024 | | 4 1 1 1 | 1 4 3 3 | 3 14 | 444 | -0.011129 | | 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | 0.019245 | | 3 1 2 1 | 1 4 1 3 | 4 14 | 445 | -0.009248 | | 3 1 2 1 | 2 4 1 3 | 5 14 | 446 | -0.010265 | | 2 1 3 1 | 1 2 1 3 | 6 12 | 429 | -0.020859 | | 2 1 3 1 | 2 2 1 3 | 7 12 | 430 | -0.007877 | | 4 3 1 3 | 1 2 1 1 | 1 19 | 487 | 0.012489 | | 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.019245 | | 3 3 2 3 | 2 2 1 1 | 5 19 | 491 | -0.020859 | | 2 3 3 3 | 1 2 1 1 | 6 19 | 492 | 0.007877 | | 8 3 5 3 | 1 1 2 1 | 9 18 | 486 | -0.009604 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | -0.035061 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | -0.036914 | | 4 5 1 5 | 1 1 3 1 | 3 20 | 498 | -0.007842 | | 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.026024 | | 4 5 1 5 | 1 2 2 1 | 2 21 | 506 | -0.011129 | | 4 5 1 5 | 1 2 3 1 | 3 21 | 507 | -0.009248 | | 3 5 2 5 | 1 2 1 1 | 4 21 | 508 | 0.010265 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.014116 | | 8 6 2 1 | 1 1 1 3 | 10 7 | 733 | 0.014267 | | 5 6 3 1 | 1 1 1 3 | 11 7 | 734 | -0.013767 | | 3 6 5 1 | 1 1 2 2 | 19 4 | 682 | 0.010396 | | 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.031930 | | 3 6 5 1 | 1 2 2 3 | 19 8 | 762 | -0.012355 | | 7 5 1 2 | 1 2 3 1 | 7 11 | 810 | 0.014267 | | 7 5 1 2 | 1 3 3 1 | 7 12 | 830 | -0.013767 | | 3 5 5 2 | 1 2 2 1 | 19 11 | 822 | 0.012477 | | 3 5 5 2 | 1 4 2 1 | 19 13 | 862 | -0.007663 | | 3 5 5 2 | 1 5 2 1 | 19 14 | 882 | 0.008841 | | 7 2 1 5 | 1 1 2 2 | 4 19 | 967 | 0.010396 | | 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.031930 | | 7 2 1 5 | 2 1 3 2 | 8 19 | 971 | -0.012355 | | 8 2 2 5 | 1 1 1 2 | 10 19 | 973 | 0.012477 | | 5 2 3 5 | 2 1 1 2 | 12 19 | 975 | -0.007663 | | 5 2 3 5 | 3 1 1 2 | 13 19 | 976 | -0.008841 | | 3 2 5 5 | 2 1 2 2 | 20 19 | 983 | 0.012624 | | 3 2 5 5 | 1 2 2 2 | 19 20 | 1002 | 0.012624 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1125 | -0.016730 | | 8 5 1 1 | 1 1 1 3 | 1 13 | 1136 | -0.011895 | | 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | -0.026729 | | 8 5 1 1 | 1 3 2 3 | 2 15 | 1159 | 0.019739 | | 8 5 1 1 | 1 4 2 3 | 2 16 | 1170 | 0.008558 | | 7 5 2 1 | 2 5 1 2 | 5 11 | 1118 | 0.014348 | | 7 5 2 1 | 3 5 1 2 | 6 11 | 1119 | -0.009080 | | 7 5 2 1 | 1 6 1 2 | 4 12 | 1128 | -0.019620 | | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.036016 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1162 | 0.024217 | | 7 5 2 1 | 2 6 1 3 | 5 18 | 1195 | -0.008865 | | 7 5 2 1 | 3 6 1 3 | 6 18 | 1196 | 0.008301 | | 4 5 5 1 | 1 6 2 2 | 11 12 | 1135 | 0.013689 | | 7 6 2 2 | 1 3 1 1 | 4 21 | 1227 | -0.019620 | | 6 6 3 2 | 2 2 1 1 | 8 20 | 1220 | 0.014348 | | 6 6 3 2 | 3 2 1 1 | 9 20 | 1221 | -0.009080 | | 6 6 3 2 | 1 3 1 1 | 7 21 | 1230 | -0.016730 | | 8 7 1 3 | 1 1 3 1 | 3 22 | 1237 | 0.013689 | | 7 7 2 3 | 1 1 1 1 | 4 22 | 1238 | -0.011895 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.036016 | | 7 7 2 3 | 2 3 1 1 | 5 24 | 1261 | 0.024217 | | 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | -0.026729 | | 6 7 3 3 | 2 3 1 1 | 8 24 | 1264 | 0.019739 | | 7 1 2 5 | 2 1 1 1 | 5 25 | 1272 | 0.008558 | | 7 1 2 5 | 2 3 1 1 | 5 27 | 1294 | -0.008865 | | 7 1 2 5 | 3 3 1 1 | 6 27 | 1295 | 0.008301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.196391 Printed all double excitations greater than 0.007565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.9784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4652 % Double Excitation Contribution : 3.5348 % ||T1||/||T2|| : 5.2240 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 | 6 | | -0.694492 | | 3 2 | 1 1 | 4 | | 0.694492 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 4 3 | 40 | -0.008634 | | 3 2 1 1 | 2 1 3 2 | 6 3 | 42 | 0.009365 | | 3 2 1 1 | 1 2 2 2 | 3 4 | 57 | 0.008634 | | 3 2 1 1 | 2 1 3 3 | 6 5 | 78 | 0.011148 | | 3 2 1 1 | 1 2 2 3 | 3 6 | 93 | -0.009365 | | 3 2 1 1 | 1 2 3 3 | 5 6 | 95 | -0.011148 | | 1 2 3 1 | 2 1 1 2 | 9 3 | 45 | -0.020034 | | 1 2 3 1 | 5 1 1 2 | 12 3 | 48 | 0.020034 | | 1 2 3 1 | 1 1 1 3 | 8 5 | 80 | -0.013350 | | 1 2 3 1 | 2 1 1 3 | 9 5 | 81 | -0.008905 | | 1 2 3 1 | 5 1 1 3 | 12 5 | 84 | 0.008905 | | 7 2 5 1 | 1 1 2 2 | 16 3 | 52 | 0.024545 | | 7 2 5 1 | 2 1 2 2 | 17 3 | 53 | -0.012998 | | 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.037155 | | 7 2 5 1 | 2 1 2 3 | 17 5 | 89 | -0.012672 | | 3 1 1 2 | 1 1 2 1 | 3 7 | 111 | -0.020034 | | 3 1 1 2 | 1 1 3 1 | 5 7 | 113 | -0.008905 | | 3 1 1 2 | 1 3 3 1 | 5 9 | 149 | 0.013350 | | 3 1 1 2 | 1 4 2 1 | 3 10 | 165 | -0.020034 | | 3 1 1 2 | 1 4 3 1 | 5 10 | 167 | -0.008905 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 116 | -0.014039 | | 1 1 3 2 | 2 3 1 1 | 9 9 | 153 | -0.014039 | | 1 1 3 2 | 5 3 1 1 | 12 9 | 156 | 0.014039 | | 1 1 3 2 | 1 4 1 1 | 8 10 | 170 | -0.014039 | | 7 1 5 2 | 1 3 2 1 | 16 9 | 160 | 0.033837 | | 3 6 1 5 | 1 1 2 2 | 3 16 | 273 | -0.024545 | | 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | -0.037155 | | 3 6 1 5 | 1 2 2 2 | 3 17 | 291 | 0.012998 | | 3 6 1 5 | 1 2 3 2 | 5 17 | 293 | 0.012672 | | 1 6 3 5 | 1 1 1 2 | 8 16 | 278 | -0.033837 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 371 | -0.012736 | | 4 1 1 1 | 1 2 1 3 | 1 12 | 424 | -0.008628 | | 4 1 1 1 | 1 2 2 3 | 2 12 | 425 | -0.012736 | | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | -0.032076 | | 4 1 1 1 | 1 3 2 3 | 2 13 | 434 | -0.007946 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | -0.032076 | | 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.026480 | | 4 1 1 1 | 1 4 3 3 | 3 14 | 444 | -0.010917 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 373 | 0.012736 | | 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | 0.019831 | | 3 1 2 1 | 1 4 1 3 | 4 14 | 445 | -0.009557 | | 3 1 2 1 | 2 4 1 3 | 5 14 | 446 | -0.010506 | | 2 1 3 1 | 1 4 1 2 | 6 9 | 402 | -0.008180 | | 2 1 3 1 | 1 2 1 3 | 6 12 | 429 | -0.020765 | | 2 1 3 1 | 2 2 1 3 | 7 12 | 430 | -0.008180 | | 8 1 5 1 | 1 4 1 2 | 8 9 | 404 | 0.008180 | | 4 3 1 3 | 1 2 1 1 | 1 19 | 487 | -0.012736 | | 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.019831 | | 3 3 2 3 | 2 2 1 1 | 5 19 | 491 | 0.020765 | | 2 3 3 3 | 1 2 1 1 | 6 19 | 492 | -0.008180 | | 8 3 5 3 | 1 1 2 1 | 9 18 | 486 | 0.008628 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.032076 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.032076 | | 4 5 1 5 | 1 1 3 1 | 3 20 | 498 | 0.007946 | | 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.026480 | | 4 5 1 5 | 1 2 2 1 | 2 21 | 506 | 0.010917 | | 4 5 1 5 | 1 2 3 1 | 3 21 | 507 | 0.009557 | | 4 5 1 5 | 1 5 3 2 | 3 30 | 588 | -0.010506 | | 3 5 2 5 | 1 2 1 1 | 4 21 | 508 | -0.010506 | | 3 5 2 5 | 2 5 1 2 | 5 30 | 590 | 0.010506 | | 8 6 2 1 | 1 1 1 3 | 10 7 | 733 | 0.013771 | | 5 6 3 1 | 1 1 1 3 | 11 7 | 734 | -0.013636 | | 3 6 5 1 | 1 1 2 2 | 19 4 | 682 | -0.012018 | | 3 6 5 1 | 1 2 2 2 | 19 5 | 702 | 0.008128 | | 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.036635 | | 3 6 5 1 | 1 2 2 3 | 19 8 | 762 | 0.014051 | | 7 5 1 2 | 1 2 3 1 | 7 11 | 810 | -0.013771 | | 7 5 1 2 | 1 3 3 1 | 7 12 | 830 | 0.013636 | | 3 5 5 2 | 1 1 2 1 | 19 10 | 802 | -0.009011 | | 3 5 5 2 | 1 2 2 1 | 19 11 | 822 | -0.012292 | | 3 5 5 2 | 1 4 2 1 | 19 13 | 862 | 0.007746 | | 3 5 5 2 | 1 5 2 1 | 19 14 | 882 | -0.009011 | | 7 2 1 5 | 1 1 2 2 | 4 19 | 967 | 0.012018 | | 7 2 1 5 | 2 1 2 2 | 5 19 | 968 | -0.008128 | | 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.036635 | | 7 2 1 5 | 2 1 3 2 | 8 19 | 971 | -0.014051 | | 8 2 2 5 | 1 1 1 2 | 10 19 | 973 | 0.012292 | | 5 2 3 5 | 2 1 1 2 | 12 19 | 975 | -0.007746 | | 5 2 3 5 | 3 1 1 2 | 13 19 | 976 | -0.009011 | | 5 2 3 5 | 6 1 1 2 | 16 19 | 979 | 0.009011 | | 3 2 5 5 | 2 1 2 2 | 20 19 | 983 | 0.013537 | | 3 2 5 5 | 1 2 2 2 | 19 20 | 1002 | -0.013537 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1125 | -0.014823 | | 8 5 1 1 | 1 1 1 3 | 1 13 | 1136 | -0.014929 | | 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | -0.026932 | | 8 5 1 1 | 1 3 2 3 | 2 15 | 1159 | 0.018702 | | 8 5 1 1 | 1 4 2 3 | 2 16 | 1170 | 0.009803 | | 7 5 2 1 | 2 5 1 2 | 5 11 | 1118 | 0.015880 | | 7 5 2 1 | 3 5 1 2 | 6 11 | 1119 | -0.010018 | | 7 5 2 1 | 1 6 1 2 | 4 12 | 1128 | -0.011158 | | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.030597 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1162 | 0.018702 | | 4 5 5 1 | 1 6 2 2 | 11 12 | 1135 | 0.013003 | | 7 6 2 2 | 1 3 1 1 | 4 21 | 1227 | 0.011158 | | 6 6 3 2 | 2 2 1 1 | 8 20 | 1220 | -0.015880 | | 6 6 3 2 | 3 2 1 1 | 9 20 | 1221 | 0.010018 | | 6 6 3 2 | 1 3 1 1 | 7 21 | 1230 | 0.014823 | | 8 7 1 3 | 1 1 3 1 | 3 22 | 1237 | -0.013003 | | 7 7 2 3 | 1 1 1 1 | 4 22 | 1238 | 0.014929 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.030597 | | 7 7 2 3 | 2 3 1 1 | 5 24 | 1261 | -0.018702 | | 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.026932 | | 6 7 3 3 | 2 3 1 1 | 8 24 | 1264 | -0.018702 | | 7 1 2 5 | 2 1 1 1 | 5 25 | 1272 | -0.009803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.196433 Printed all double excitations greater than 0.007520 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5719 % Double Excitation Contribution : 99.4281 % ||T1||/||T2|| : 0.0758 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 | 6 | | 0.019151 | | 3 2 | 1 1 | 4 | | 0.019151 | | 4 1 | 1 3 | 3 | | -0.059603 | | 8 5 | 1 2 | 9 | | 0.037798 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.603188 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.755646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.015125 Printed all double excitations greater than 0.199427 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 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 1.0759445541 29.2779406494 2 1.0864595495 29.5640682312 3 1.1025141507 30.0009361507 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.557513878123956 @@ 4 2 -107.546998882650698 @@ 4 3 -107.530944281526956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0897 % Double Excitation Contribution (+/-): 0.1289 % / 0.7813 % ||T1||/||T2|| : 10.4336 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 | 6 | | 0.703828 | | 3 2 | 1 1 | 4 | | 0.703828 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004290 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004703 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004290 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005327 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004703 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005327 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.006254 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.007653 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005250 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.010268 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.005626 | | 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004633 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006032 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011396 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.006298 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.016687 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.005916 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005250 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.010268 | | 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004633 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.006254 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.005626 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.007653 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | -0.003963 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.006888 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.003963 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | -0.008068 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | -0.006888 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.007942 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.009346 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.017110 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006032 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011396 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.016687 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.006298 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.005916 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.007942 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | -0.009346 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | -0.017110 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.004634 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006517 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.014393 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004567 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | 0.013241 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.007357 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.013528 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.003953 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.005819 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.008434 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.010146 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004769 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005228 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (+) 429 | -0.003896 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.010814 | | 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004093 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005467 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006517 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.008434 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.010146 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (+) 491 | -0.003896 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.010814 | | 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004093 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005467 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.004634 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.013241 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.014393 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004567 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.007357 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.013528 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.003953 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.005819 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004769 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005228 | | 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | 0.007668 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | -0.006863 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005834 | | 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.003927 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.017380 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.006693 | | 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.007668 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.006863 | | 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004569 | | 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004497 | | 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004299 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005834 | | 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.003927 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.017380 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.006693 | | 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004497 | | 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004299 | | 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004569 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006499 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006499 | | 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | 0.008232 | | 8 5 1 1 | 1 2 2 3 | 2 14 | (-) 1148 | -0.003850 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | 0.010675 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | -0.006331 | | 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | -0.004824 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | -0.008821 | | 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | 0.005433 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | 0.008299 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | 0.005760 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.016384 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | -0.009419 | | 7 5 2 1 | 2 6 1 3 | 5 18 | (-) 1195 | 0.003965 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.007172 | | 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.005760 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.008821 | | 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.005433 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.007172 | | 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.008232 | | 7 7 2 3 | 2 2 1 1 | 5 23 | (-) 1250 | -0.003850 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.008299 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.016384 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.009419 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.010675 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.006331 | | 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | -0.004824 | | 7 1 2 5 | 2 3 1 1 | 5 27 | (-) 1294 | 0.003965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.003816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.5641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5488 % Double Excitation Contribution (+/-): 0.6648 % / 98.7864 % ||T1||/||T2|| : 0.0743 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 | 6 | | -0.052373 | | 3 2 | 1 1 | 4 | | 0.052373 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.595878 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.755762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.014816 Printed all double excitations greater than 0.199450 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9267 % Double Excitation Contribution (+/-): 0.1411 % / 0.9322 % ||T1||/||T2|| : 9.6006 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 | 6 | | 0.703298 | | 3 2 | 1 1 | 4 | | -0.703298 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | -0.009716 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | -0.004429 | | 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.004917 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | 0.004835 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004429 | | 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | 0.006441 | | 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | 0.004917 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | 0.005462 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004835 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005462 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.006613 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | -0.007975 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | 0.007975 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | 0.005977 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | -0.006935 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | 0.012714 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | -0.006454 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | 0.017232 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | -0.005844 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.007975 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.006613 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.005977 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.007975 | | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 133 | 0.005400 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 151 | -0.005019 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 151 | 0.006229 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004571 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 134 | 0.006229 | | 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | 0.005873 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.004571 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.004571 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.004571 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.008469 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.011125 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.018129 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006935 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.012714 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.017232 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.006454 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.005844 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.008469 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.011125 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.018129 | | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.012921 | | 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | 0.006531 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | -0.005103 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | -0.006531 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.016745 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | -0.004595 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.014622 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | -0.007005 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | 0.013512 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | -0.005727 | | 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | -0.006531 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.008144 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.009983 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | -0.004847 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | -0.005313 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | -0.010777 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005618 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006531 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.008144 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.009983 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.010777 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005618 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.005103 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.014622 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.016745 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004595 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.007005 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.013512 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.005727 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004847 | | 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | 0.005313 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005313 | | 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | -0.005313 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.013791 | | 7 6 1 1 | 2 1 3 3 | 8 7 | (-) 731 | 0.004556 | | 7 6 1 1 | 1 2 3 3 | 7 8 | (-) 750 | 0.004556 | | 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.007779 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.007058 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005381 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.017637 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.006584 | | 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.007779 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.007058 | | 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004625 | | 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004397 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | 0.005381 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | 0.017637 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | -0.006584 | | 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | 0.004625 | | 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | -0.004397 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | 0.006721 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006721 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.004198 | | 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.006906 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.010244 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.006593 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.008022 | | 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.005098 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.009781 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | -0.010301 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.018828 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.012028 | | 7 5 2 1 | 2 6 1 3 | 5 18 | (-) 1195 | -0.004620 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.007576 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.004198 | | 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.010301 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.008022 | | 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.005098 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.007576 | | 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.006906 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.009781 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.018828 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.012028 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.010244 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.006593 | | 7 1 2 5 | 2 3 1 1 | 5 27 | (-) 1294 | 0.004620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198924 Printed all double excitations greater than 0.004144 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 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 0.7042330645 19.1631564913 2 0.8493904727 23.1130904958 3 0.8928281734 24.2950904606 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.929225367699132 @@ 5 2 -107.784067959533616 @@ 5 3 -107.740630258765364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8497 % Double Excitation Contribution : 3.1503 % ||T1||/||T2|| : 5.5447 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 | 19 | | 0.688589 | | 7 3 | 1 1 | 22 | | -0.688589 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.067954 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.067954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196825 Printed all double excitations greater than 0.035498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1653 % Double Excitation Contribution : 3.8347 % ||T1||/||T2|| : 5.0077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 31 | | -0.212692 | | 5 1 | 1 3 | 13 | | 0.626944 | | 6 2 | 1 1 | 19 | | -0.505979 | | 7 3 | 1 1 | 22 | | -0.505979 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.042925 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.050376 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.056034 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.056034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196128 Printed all double excitations greater than 0.039165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7151 % Double Excitation Contribution : 4.2849 % ||T1||/||T2|| : 4.7263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.285394 | | 5 1 | 1 3 | 13 | | 0.686437 | | 6 2 | 1 1 | 19 | | 0.423935 | | 7 3 | 1 1 | 22 | | 0.423935 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.052801 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.057709 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.064745 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.064745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.195668 Printed all double excitations greater than 0.041400 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 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 0.6141079706 16.7107279346 2 0.6586614875 17.9230908016 3 0.8104517759 22.0535146578 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.019350461588218 @@ 5 2 -107.974796944658635 @@ 5 3 -107.823006656290275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4916 % Double Excitation Contribution (+/-): 0.1260 % / 0.3824 % ||T1||/||T2|| : 13.9886 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 | 19 | | 0.685900 | | 7 3 | 1 1 | 22 | | 0.685900 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.004152 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.004152 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003053 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003186 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003053 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003186 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004204 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004453 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.005133 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.008684 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003055 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003399 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012381 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009586 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.005306 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004741 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.007472 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004994 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003371 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004397 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004888 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007887 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003525 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003044 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004204 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004453 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.005133 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.008684 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003371 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004397 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004888 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007887 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.007625 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.003113 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003055 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003399 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.006064 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009586 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004551 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003044 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003525 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.008645 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012381 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.005306 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004741 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.007472 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004994 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.003242 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003242 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004054 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.005041 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004054 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.005041 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.010949 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.002898 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.010949 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003428 | | 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003428 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006094 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004894 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.002917 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003100 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004043 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004044 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004700 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004369 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003868 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004313 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007693 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007693 | | 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.003115 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.002996 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003539 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003080 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003660 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003832 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006519 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.005753 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.008297 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003391 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004723 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004322 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009613 | | 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003212 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009613 | | 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003212 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003392 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007479 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005267 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.010949 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.010949 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.002898 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003428 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006094 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004894 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.002917 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003100 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004043 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007693 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004044 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004700 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004369 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003868 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004313 | | 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003428 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007693 | | 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.003115 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002996 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003539 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003660 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.005753 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.008297 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004322 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003832 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006519 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009613 | | 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003212 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003391 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004723 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003080 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007479 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009613 | | 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003212 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003392 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005267 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004453 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004453 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.006064 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.007625 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004551 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.008645 | | 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.003113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.199491 Printed all double excitations greater than 0.002852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4612 % Double Excitation Contribution (+/-): 0.1014 % / 0.4374 % ||T1||/||T2|| : 13.5867 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 | 19 | | -0.692096 | | 7 3 | 1 1 | 22 | | 0.692096 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003363 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003363 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003249 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.003212 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003249 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003212 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004384 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.004563 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.005430 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.009736 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | -0.002981 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003599 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012597 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.007261 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.011101 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.007743 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.005270 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006469 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.005425 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003760 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.004019 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004802 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.007729 | | 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.002964 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003461 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.010087 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.005557 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003804 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004384 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004563 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.005430 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.009736 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003760 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004019 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004802 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007729 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003864 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.010087 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003804 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.002981 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003599 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.007511 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.007261 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003451 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.005557 | | 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.002964 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003461 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.003171 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.011101 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012597 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.007743 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005270 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006469 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005425 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.003109 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003109 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003730 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004784 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003730 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004784 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011181 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.002969 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.006480 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003391 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.006135 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.005150 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003160 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003418 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004164 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004386 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004850 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004457 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003971 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004260 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007787 | | 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | -0.003046 | | 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | 0.003112 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003047 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.003460 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003545 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.004191 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.005410 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.003870 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006690 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.005890 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.009428 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003864 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.005148 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003975 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003412 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.009384 | | 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | -0.003104 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.003241 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003070 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003907 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005175 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.006480 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011181 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.002969 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003391 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006135 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005150 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003160 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003418 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004164 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004386 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004850 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004457 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003971 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004260 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007787 | | 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.003046 | | 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.003112 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003070 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.004191 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003047 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003460 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003545 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.005410 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003907 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.005890 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.009428 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003975 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003870 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006690 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003864 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.005148 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003412 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009384 | | 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003104 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003241 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005175 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004528 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006677 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003116 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004948 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.003291 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006506 | | 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003165 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004528 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006677 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003116 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004948 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007511 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003864 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003165 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003451 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.003171 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.003291 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199460 Printed all double excitations greater than 0.002936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0799 % Double Excitation Contribution (+/-): 0.1625 % / 0.7575 % ||T1||/||T2|| : 10.3773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.367657 | | 5 1 | 1 3 | 13 | | 0.895006 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.019985 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.026800 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.026800 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.021352 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.021352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.199078 Printed all double excitations greater than 0.019184 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 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 0.5586875042 15.2026603299 2 0.9715733907 26.4378568230 3 1.0626017949 28.9148657023 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.074770928000632 @@ 6 2 -107.661885041474861 @@ 6 3 -107.570856637327068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3784 % Double Excitation Contribution : 4.6216 % ||T1||/||T2|| : 4.5428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.966006 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.045504 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.121841 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.078352 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.046769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195324 Printed all double excitations greater than 0.042996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2239 % Double Excitation Contribution : 4.7761 % ||T1||/||T2|| : 4.4651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.971677 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.077387 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.081037 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058142 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.064634 | | 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.048370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195165 Printed all double excitations greater than 0.043709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2062 % Double Excitation Contribution : 4.7938 % ||T1||/||T2|| : 4.4565 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 | 10 | | 0.971829 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.055016 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.053260 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.066579 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.053917 | | 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.046689 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.084221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195147 Printed all double excitations greater than 0.043790 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 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 0.4961994987 13.5022752044 2 0.9544490362 25.9718794324 3 1.0484047586 28.5285446938 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.137258933475607 @@ 6 2 -107.679009396011210 @@ 6 3 -107.585053673595013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0324 % Double Excitation Contribution (+/-): 0.1914 % / 0.7762 % ||T1||/||T2|| : 10.1165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.980716 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.023495 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.042534 | | 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.020714 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022325 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.023365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199030 Printed all double excitations greater than 0.019674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7647 % Double Excitation Contribution (+/-): 0.1711 % / 1.0641 % ||T1||/||T2|| : 8.9417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.977399 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.039724 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.039465 | | 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.026644 | | 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.027782 | | 3 4 5 1 | 2 1 2 3 | 20 3 | (-) 1292 | 0.023109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022228 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6255 % Double Excitation Contribution (+/-): 0.2266 % / 1.1479 % ||T1||/||T2|| : 8.4707 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 | 10 | | 0.981658 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.024889 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.030960 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.034908 | | 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.028961 | | 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | 0.023723 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.029366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198621 Printed all double excitations greater than 0.023448 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 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 0.5586875042 15.2026603299 2 0.9715733907 26.4378568230 3 1.0626017949 28.9148657023 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.074770928000632 @@ 7 2 -107.661885041474861 @@ 7 3 -107.570856637327068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3784 % Double Excitation Contribution : 4.6216 % ||T1||/||T2|| : 4.5428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.966006 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.121841 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.078352 | | 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.045504 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.046769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195324 Printed all double excitations greater than 0.042996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2239 % Double Excitation Contribution : 4.7761 % ||T1||/||T2|| : 4.4651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.971677 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.077387 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.081037 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058142 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.064634 | | 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.048370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195165 Printed all double excitations greater than 0.043709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2062 % Double Excitation Contribution : 4.7938 % ||T1||/||T2|| : 4.4565 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 | 11 | | 0.971829 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.055016 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.053260 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.066579 | | 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.046689 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.053917 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.084221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195147 Printed all double excitations greater than 0.043790 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 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 0.4961994987 13.5022752044 2 0.9544490362 25.9718794324 3 1.0484047586 28.5285446938 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.137258933475607 @@ 7 2 -107.679009396011210 @@ 7 3 -107.585053673594999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0324 % Double Excitation Contribution (+/-): 0.1914 % / 0.7762 % ||T1||/||T2|| : 10.1165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.980716 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.020714 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.023495 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.023365 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.042534 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199030 Printed all double excitations greater than 0.019674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7647 % Double Excitation Contribution (+/-): 0.1711 % / 1.0641 % ||T1||/||T2|| : 8.9417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.977399 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.039724 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.039465 | | 2 4 5 1 | 2 1 1 3 | 18 3 | (-) 670 | 0.023109 | | 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.026644 | | 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.027782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022228 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6255 % Double Excitation Contribution (+/-): 0.2266 % / 1.1479 % ||T1||/||T2|| : 8.4707 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 | 11 | | 0.981658 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.024889 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.030960 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.034908 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | 0.023723 | | 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.028961 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.029366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198621 Printed all double excitations greater than 0.023448 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 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 0.6970017812 18.9663832620 2 0.7042330648 19.1631564989 3 1.2923087367 35.1655095517 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.936456651040345 @@ 8 2 -107.929225367420571 @@ 8 3 -107.341149695511859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0087 % Double Excitation Contribution : 1.9913 % ||T1||/||T2|| : 7.0155 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 | 7 | | -0.690780 | | 7 2 | 1 1 | 4 | | 0.690780 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006406 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006406 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006249 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006147 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006249 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006147 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012915 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009919 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.006148 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.010847 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.017341 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013057 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.010492 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008624 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.007676 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.010350 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008624 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012915 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009919 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.017341 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.006148 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.010847 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013057 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.007676 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.010350 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.010492 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007077 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.009188 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007077 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.009188 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.006054 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.006054 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.021749 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.021749 | | 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.006094 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.011941 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.010486 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008223 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015456 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.008334 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009628 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009055 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.007999 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008189 | | 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.006094 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015456 | | 6 4 1 2 | 2 1 2 1 | 5 7 | 431 | 0.006288 | | 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | -0.007239 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008323 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006248 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010750 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010750 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005680 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008323 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.019332 | | 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | 0.006304 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.019332 | | 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | -0.006304 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.005680 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011037 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.021749 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.021749 | | 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.006094 | | 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.006094 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.011941 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.010486 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008223 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.008334 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009628 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009055 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.007999 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008189 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015456 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015456 | | 7 1 1 2 | 2 1 2 1 | 5 7 | 791 | -0.006288 | | 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | 0.007239 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.005680 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008323 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006248 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008323 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.019332 | | 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | 0.006304 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010750 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010750 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005680 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.019332 | | 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | 0.006304 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011037 | | 8 1 1 1 | 1 5 1 2 | 1 10 | 1126 | -0.005702 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012915 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.016063 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009404 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013057 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.008026 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.020229 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015172 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009919 | | 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | 0.007310 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.016286 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.014039 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.012987 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.010404 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.023320 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.015898 | | 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.010496 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.016855 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009919 | | 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | -0.007310 | | 7 3 2 3 | 3 1 1 1 | 6 18 | 1219 | 0.005702 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.016063 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009404 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.023320 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012915 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.015898 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.020229 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.016286 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.016855 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.012987 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.010404 | | 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.010496 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013057 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.014039 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.008026 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197999 Printed all double excitations greater than 0.005645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8497 % Double Excitation Contribution : 3.1503 % ||T1||/||T2|| : 5.5447 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 | 7 | | 0.688589 | | 7 2 | 1 1 | 4 | | 0.688589 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.067954 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.067954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196825 Printed all double excitations greater than 0.035498 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.1655 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 | 8 | | -0.018228 | | 7 2 | 2 1 | 5 | | 0.018231 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.667533 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.667533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.005306 Printed all double excitations greater than 0.199930 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 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 0.6586615162 17.9230915820 2 0.6897330710 18.7685915983 3 1.1162531890 30.3747944012 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.974796915979240 @@ 8 2 -107.943725361157675 @@ 8 3 -107.517205243203577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4612 % Double Excitation Contribution (+/-): 0.1014 % / 0.4374 % ||T1||/||T2|| : 13.5869 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 | 7 | | 0.692094 | | 7 2 | 1 1 | 4 | | 0.692094 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | 0.003364 | | 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | 0.003364 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003249 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003212 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003249 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003212 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004563 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005043 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.003377 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.006646 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004009 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.004878 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005009 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004009 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004563 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007512 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.003377 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003171 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.006646 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005043 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003863 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.004878 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003451 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005009 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.003730 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004784 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.003730 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004784 | | 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.003110 | | 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.003110 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011181 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006479 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.002969 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006135 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.005150 | | 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.003160 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003418 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004163 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007788 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004384 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004849 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004458 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003971 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004260 | | 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003391 | | 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.003047 | | 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.003110 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.003047 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003460 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003545 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005410 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003069 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003907 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004192 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003870 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006690 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003291 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.005892 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.009426 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003862 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005147 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003974 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009384 | | 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003105 | | 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003241 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003412 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005175 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006479 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.002969 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011181 | | 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003391 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006135 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.005150 | | 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.003160 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003418 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004163 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004384 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004849 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004458 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003971 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004260 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007788 | | 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.003047 | | 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.003110 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004192 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.003047 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003460 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003412 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.005892 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.009426 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003974 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009384 | | 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003105 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003862 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005147 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003545 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005410 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003870 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006690 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003069 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003907 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003291 | | 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003241 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005175 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004528 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006677 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.007871 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004556 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006506 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003759 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004020 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.005431 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.009733 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004801 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007729 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003116 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004949 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.002981 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.003599 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.007739 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.004676 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006471 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005425 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004384 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.011987 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005958 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005269 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.008373 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003116 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004949 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.002981 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.003599 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004384 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007512 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.007871 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003171 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004556 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.011987 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004528 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006677 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005958 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.005431 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.009733 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.007739 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003863 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.008373 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003451 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006471 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005425 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005269 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006506 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.004676 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003759 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004020 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004801 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199460 Printed all double excitations greater than 0.002936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0650 % Double Excitation Contribution (+/-): 0.1281 % / 0.8069 % ||T1||/||T2|| : 10.2934 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 | 7 | | -0.694073 | | 7 2 | 1 1 | 4 | | 0.694073 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.034925 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.034925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199063 Printed all double excitations greater than 0.019339 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8851 % Double Excitation Contribution (+/-): 0.4818 % / 97.6331 % ||T1||/||T2|| : 0.1386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.102984 | | 8 1 | 1 3 | 3 | | -0.090210 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.678331 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.678331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.027460 Printed all double excitations greater than 0.198106 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster RSTAR energy : -108.6334584321938621 Iter. 1: Coupled cluster CC3 energy : -108.6390390112995874 Iter. 2: Coupled cluster CC3 energy : -108.6391629209434910 Iter. 3: Coupled cluster CC3 energy : -108.6392699653142557 Iter. 4: Coupled cluster CC3 energy : -108.6392699806985007 Iter. 5: Coupled cluster CC3 energy : -108.6392703195908211 Iter. 6: Coupled cluster CC3 energy : -108.6392703797256587 Iter. 7: Coupled cluster CC3 energy : -108.6392703955959718 Iter. 8: Coupled cluster CC3 energy : -108.6392704040285935 CC3 energy converged to within 0.10D-07 is -108.639270404029 Final 2-norm of the CC vector function: 2.36464176D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.3737804655 Total RSTAR energy: -108.6334584322 Total CC3 energy: -108.6392704040 +--------------------------------------------+ ! 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: 1995 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= 1.093668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9162776410 24.9331829326 2 0.9778984515 26.6099704818 3 1.0714950243 29.1568627854 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.722992763015256 @@ 1 2 -107.661371952539056 @@ 1 3 -107.567775379724452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3475 % Double Excitation Contribution : 5.6525 % ||T1||/||T2|| : 4.0855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.346126 | | 5 5 | 1 2 | 26 | | 0.870267 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.054677 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.053892 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.056331 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.075157 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.075157 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.049778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.194265 Printed all double excitations greater than 0.047550 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 : 93.0406 % Double Excitation Contribution : 6.9594 % ||T1||/||T2|| : 3.6564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.878181 | | 5 5 | 1 2 | 26 | | -0.365136 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.064851 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.071984 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.071984 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.097499 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.097499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.192915 Printed all double excitations greater than 0.052761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.8590 % Double Excitation Contribution : 89.1410 % ||T1||/||T2|| : 0.3490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.075410 | | 1 1 | 2 3 | 12 | | -0.259703 | | 2 2 | 1 1 | 16 | | 0.083238 | | 3 3 | 1 1 | 18 | | 0.083238 | | 5 5 | 1 2 | 26 | | 0.138447 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.369477 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.369477 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.508165 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.508165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.065906 Printed all double excitations greater than 0.188829 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= 1.071495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.916281 24.933265 2 0.977902 26.610054 3 1.071922 29.168485 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= 1.071922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.916281 24.933271 2 0.977902 26.610065 3 1.071915 29.168292 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 -107.567355348420293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3549 % Double Excitation Contribution : 5.6451 % ||T1||/||T2|| : 4.0883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.346170 | | 5 5 | 1 2 | 26 | | 0.870289 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.054663 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.053869 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.056292 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.075087 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.075087 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.049756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.194273 Printed all double excitations greater than 0.047519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0535 % Double Excitation Contribution : 6.9465 % ||T1||/||T2|| : 3.6600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.878227 | | 5 5 | 1 2 | 26 | | -0.365214 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.064806 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.071894 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.071894 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.097423 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.097423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.192928 Printed all double excitations greater than 0.052713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2143 % Double Excitation Contribution : 88.7857 % ||T1||/||T2|| : 0.3554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.075294 | | 1 1 | 2 3 | 12 | | -0.265948 | | 2 2 | 1 1 | 16 | | 0.084728 | | 3 3 | 1 1 | 18 | | 0.084728 | | 5 5 | 1 2 | 26 | | 0.137646 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.368787 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.368787 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.506854 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.506854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.066975 Printed all double excitations greater than 0.188452 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= 0.977902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.916287 24.933439 2 0.977905 26.610136 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.661365874868807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3882 % Double Excitation Contribution : 5.6118 % ||T1||/||T2|| : 4.1012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.346288 | | 5 5 | 1 2 | 26 | | 0.870464 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.054597 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.053784 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.056123 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.074732 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.074732 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.049692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.194307 Printed all double excitations greater than 0.047378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1101 % Double Excitation Contribution : 6.8899 % ||T1||/||T2|| : 3.6761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.878453 | | 5 5 | 1 2 | 26 | | -0.365452 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.064629 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.071442 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.071442 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.097061 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.097061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.192987 Printed all double excitations greater than 0.052497 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.916287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.916292 24.933577 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.722978270097869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.9336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4083 % Double Excitation Contribution : 5.5917 % ||T1||/||T2|| : 4.1090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.346291 | | 5 5 | 1 2 | 26 | | 0.870598 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.054554 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.053731 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.056023 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.074527 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.074527 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.049652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.194328 Printed all double excitations greater than 0.047294 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 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= 1.013799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8251983994 22.4547906958 2 0.9586205375 26.0853917576 3 1.0128510331 27.5610786082 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.814072004618325 @@ 1 2 -107.680649866525158 @@ 1 3 -107.626419370962239 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 (+/-): 0.1445 % / 0.6789 % ||T1||/||T2|| : 10.9750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.499489 | | 1 1 | 2 3 | 12 | | -0.238151 | | 5 5 | 1 2 | 26 | | 0.819776 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.024071 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.024071 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.022543 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.022543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 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 : 26.0854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2382 % Double Excitation Contribution (+/-): 0.3896 % / 1.3722 % ||T1||/||T2|| : 7.4673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.826411 | | 1 1 | 2 3 | 12 | | 0.347198 | | 5 5 | 1 2 | 26 | | -0.376226 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.031154 | | 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.026678 | | 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.026678 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.031309 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.031309 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.044359 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.044359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198230 Printed all double excitations greater than 0.026547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0604 % Double Excitation Contribution (+/-): 0.5333 % / 1.4063 % ||T1||/||T2|| : 7.1104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.221724 | | 1 1 | 2 3 | 12 | | 0.705744 | | 2 2 | 1 1 | 16 | | 0.377252 | | 3 3 | 1 1 | 18 | | 0.377252 | | 5 5 | 1 2 | 26 | | 0.375778 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.035093 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.035093 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.038289 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.038289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198051 Printed all double excitations greater than 0.027854 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= 1.012851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825198 22.454779 2 0.958619 26.085337 3 1.012849 27.561022 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 -107.626421454373641 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 (+/-): 0.1445 % / 0.6789 % ||T1||/||T2|| : 10.9750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.499487 | | 1 1 | 2 3 | 12 | | -0.238149 | | 5 5 | 1 2 | 26 | | 0.819778 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.024071 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.024071 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.022543 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.022543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 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 : 26.0853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2382 % Double Excitation Contribution (+/-): 0.3896 % / 1.3722 % ||T1||/||T2|| : 7.4672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.826417 | | 1 1 | 2 3 | 12 | | 0.347183 | | 5 5 | 1 2 | 26 | | -0.376231 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.031154 | | 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.026678 | | 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.026678 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.031309 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.031309 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.044359 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.044359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198230 Printed all double excitations greater than 0.026547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0604 % Double Excitation Contribution (+/-): 0.5333 % / 1.4062 % ||T1||/||T2|| : 7.1104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.221707 | | 1 1 | 2 3 | 12 | | 0.705754 | | 2 2 | 1 1 | 16 | | 0.377255 | | 3 3 | 1 1 | 18 | | 0.377255 | | 5 5 | 1 2 | 26 | | 0.375765 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.035092 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.035092 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.038289 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.038289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198051 Printed all double excitations greater than 0.027854 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= 0.958619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825202 22.454893 2 0.958607 26.085016 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 -107.680663686259649 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 (+/-): 0.1442 % / 0.6778 % ||T1||/||T2|| : 10.9843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.499468 | | 1 1 | 2 3 | 12 | | -0.238108 | | 5 5 | 1 2 | 26 | | 0.819812 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.024032 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.024032 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.022520 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.022520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 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 : 26.0850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2438 % Double Excitation Contribution (+/-): 0.3882 % / 1.3680 % ||T1||/||T2|| : 7.4793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.826479 | | 1 1 | 2 3 | 12 | | 0.347110 | | 5 5 | 1 2 | 26 | | -0.376258 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.031100 | | 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.026616 | | 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.026616 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.031218 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.031218 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.044273 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.044273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198236 Printed all double excitations greater than 0.026504 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.825202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.825218 22.455330 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 -107.814052168226766 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 : 99.1820 % Double Excitation Contribution (+/-): 0.1435 % / 0.6745 % ||T1||/||T2|| : 11.0111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.499411 | | 1 1 | 2 3 | 12 | | -0.238047 | | 5 5 | 1 2 | 26 | | 0.819893 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.023925 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.023925 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.022430 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.022430 | +=============================================================================+ 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: 1638 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= 1.133721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6276665093 17.0796745413 2 0.9455233772 25.7289998968 3 1.1300134945 30.7492313602 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.011603894689571 @@ 2 2 -107.693747026817206 @@ 2 3 -107.509256909567910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8974 % Double Excitation Contribution : 7.1026 % ||T1||/||T2|| : 3.6165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.954251 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.162072 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.105200 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.059651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.192767 Printed all double excitations greater than 0.053302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5666 % Double Excitation Contribution : 5.4334 % ||T1||/||T2|| : 4.1719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.967551 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.072762 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.051705 | | 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.051715 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.082209 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.087307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194491 Printed all double excitations greater than 0.046619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4040 % Double Excitation Contribution : 4.5960 % ||T1||/||T2|| : 4.5561 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 | 7 | | 0.971378 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.067206 | | 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.050484 | | 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.066954 | | 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.062768 | | 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.059757 | | 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | -0.043710 | | 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.061011 | | 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.047619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 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= 1.130013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.627667 17.079689 2 0.945522 25.728960 3 1.130018 30.749344 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 -107.509252752179890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8974 % Double Excitation Contribution : 7.1026 % ||T1||/||T2|| : 3.6165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.954251 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.162072 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.105200 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.059651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.192767 Printed all double excitations greater than 0.053302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5666 % Double Excitation Contribution : 5.4334 % ||T1||/||T2|| : 4.1719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.967551 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.072762 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.051705 | | 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.051715 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.082209 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.087307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194491 Printed all double excitations greater than 0.046619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4040 % Double Excitation Contribution : 4.5960 % ||T1||/||T2|| : 4.5561 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 | 7 | | 0.971378 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.067206 | | 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.050484 | | 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.066954 | | 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.062768 | | 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.059757 | | 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | -0.043710 | | 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.061011 | | 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.047619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 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= 0.945522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.627739 17.081640 2 0.945524 25.729012 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 -107.693746588174406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9728 % Double Excitation Contribution : 7.0272 % ||T1||/||T2|| : 3.6374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.954664 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.160890 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.104313 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.059217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.192845 Printed all double excitations greater than 0.053018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6210 % Double Excitation Contribution : 5.3790 % ||T1||/||T2|| : 4.1941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.967840 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.072444 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.051353 | | 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.051118 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.081681 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.086703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.194547 Printed all double excitations greater than 0.046385 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.627739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.627860 17.084928 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.627860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.627860 17.084927 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 -108.011410857056788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0814 % Double Excitation Contribution : 6.9186 % ||T1||/||T2|| : 3.6679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.955259 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.159173 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.052726 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.103071 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.058550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.192957 Printed all double excitations greater than 0.052606 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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= 1.107937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5262450956 14.3198574856 2 0.9182525114 24.9869218904 3 1.1048681506 30.0649917481 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.113025308407103 @@ 2 2 -107.721017892593807 @@ 2 3 -107.534402253399023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7852 % Double Excitation Contribution (+/-): 0.2022 % / 1.0126 % ||T1||/||T2|| : 9.0177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.979998 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.028598 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.028362 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.052137 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023198 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.027046 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.023636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5831 % Double Excitation Contribution (+/-): 0.2641 % / 1.1528 % ||T1||/||T2|| : 8.3413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.981929 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.023875 | | 6 5 5 5 | 1 2 1 2 | 13 27 | (-) 481 | 0.025011 | | 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.023813 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.042209 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.042231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198578 Printed all double excitations greater than 0.023807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9084 % Double Excitation Contribution (+/-): 0.1738 % / 0.9178 % ||T1||/||T2|| : 9.5188 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 | 7 | | 0.976232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | 0.024887 | | 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | 0.025918 | | 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | -0.021754 | | 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.032903 | | 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.030804 | | 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.029233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020896 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= 1.104868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526243 14.319788 2 0.918249 24.986819 3 1.104869 30.065016 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 -107.534401347638251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7852 % Double Excitation Contribution (+/-): 0.2022 % / 1.0126 % ||T1||/||T2|| : 9.0177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.979998 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.028598 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.028362 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.052137 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023198 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.027046 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.023636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5831 % Double Excitation Contribution (+/-): 0.2641 % / 1.1528 % ||T1||/||T2|| : 8.3413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.981929 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.023875 | | 6 5 5 5 | 1 2 1 2 | 13 27 | (-) 481 | 0.025011 | | 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.023813 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.042209 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.042231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198578 Printed all double excitations greater than 0.023807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9084 % Double Excitation Contribution (+/-): 0.1738 % / 0.9178 % ||T1||/||T2|| : 9.5188 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 | 7 | | 0.976232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | 0.024887 | | 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | 0.025918 | | 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | -0.021754 | | 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.032903 | | 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.030804 | | 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.029233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020896 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= 0.918249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526276 14.320702 2 0.918244 24.986688 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.721026491935888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7952 % Double Excitation Contribution (+/-): 0.2007 % / 1.0042 % ||T1||/||T2|| : 9.0553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.980064 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.028415 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.028157 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.051776 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023142 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026921 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.023488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5953 % Double Excitation Contribution (+/-): 0.2616 % / 1.1431 % ||T1||/||T2|| : 8.3778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.982016 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.023730 | | 6 5 5 5 | 1 2 1 2 | 13 27 | (-) 481 | 0.024899 | | 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.023733 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.041956 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.041967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198590 Printed all double excitations greater than 0.023704 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.526276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526355 14.322836 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 -108.112915860065939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8128 % Double Excitation Contribution (+/-): 0.1980 % / 0.9892 % ||T1||/||T2|| : 9.1232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.980185 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.028101 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.027802 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.051109 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023027 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026727 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.023182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021792 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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= 1.133721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6276665093 17.0796745413 2 0.9455233772 25.7289998968 3 1.1300134945 30.7492313602 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.011603894689571 @@ 3 2 -107.693747026817206 @@ 3 3 -107.509256909567924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8974 % Double Excitation Contribution : 7.1026 % ||T1||/||T2|| : 3.6165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.954251 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.105200 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.162072 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.059651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.192767 Printed all double excitations greater than 0.053302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5666 % Double Excitation Contribution : 5.4334 % ||T1||/||T2|| : 4.1719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.967551 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.072762 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.051705 | | 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.051715 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.087307 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.082209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194491 Printed all double excitations greater than 0.046619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4040 % Double Excitation Contribution : 4.5960 % ||T1||/||T2|| : 4.5561 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 | 8 | | 0.971378 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.067206 | | 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.066954 | | 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.062768 | | 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.050484 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.059757 | | 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.061011 | | 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.043710 | | 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.047619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 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= 1.130013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.627667 17.079689 2 0.945522 25.728960 3 1.130018 30.749344 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 -107.509252752179890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8974 % Double Excitation Contribution : 7.1026 % ||T1||/||T2|| : 3.6165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.954251 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.105200 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.162072 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.059651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.192767 Printed all double excitations greater than 0.053302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5666 % Double Excitation Contribution : 5.4334 % ||T1||/||T2|| : 4.1719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.967551 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.072762 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.051705 | | 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.051715 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.087307 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.082209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194491 Printed all double excitations greater than 0.046619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4040 % Double Excitation Contribution : 4.5960 % ||T1||/||T2|| : 4.5561 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 | 8 | | 0.971378 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.067206 | | 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.066954 | | 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.062768 | | 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.050484 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.059757 | | 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.061011 | | 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.043710 | | 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.047619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 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= 0.945522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.627739 17.081640 2 0.945524 25.729012 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 -107.693746588174406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9728 % Double Excitation Contribution : 7.0272 % ||T1||/||T2|| : 3.6374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.954664 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.104313 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.160890 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.059217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.192845 Printed all double excitations greater than 0.053018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6210 % Double Excitation Contribution : 5.3790 % ||T1||/||T2|| : 4.1941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.967840 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.072444 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.051353 | | 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.051118 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.086703 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.081681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.194547 Printed all double excitations greater than 0.046385 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.627739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.627860 17.084928 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.627860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.627860 17.084927 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 -108.011410857056774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0814 % Double Excitation Contribution : 6.9186 % ||T1||/||T2|| : 3.6679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.955259 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.103071 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.159173 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.052726 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.058550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.192957 Printed all double excitations greater than 0.052606 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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= 1.107937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5262450956 14.3198574856 2 0.9182525114 24.9869218904 3 1.1048681506 30.0649917481 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.113025308407103 @@ 3 2 -107.721017892593821 @@ 3 3 -107.534402253399037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7852 % Double Excitation Contribution (+/-): 0.2022 % / 1.0126 % ||T1||/||T2|| : 9.0177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.979998 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.052137 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023198 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.028598 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.027046 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.028362 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.023636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5831 % Double Excitation Contribution (+/-): 0.2641 % / 1.1528 % ||T1||/||T2|| : 8.3413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.981929 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | -0.023875 | | 7 5 5 5 | 3 2 1 2 | 15 27 | (-) 483 | 0.025011 | | 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.023813 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.042231 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.042209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198578 Printed all double excitations greater than 0.023807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9084 % Double Excitation Contribution (+/-): 0.1738 % / 0.9178 % ||T1||/||T2|| : 9.5188 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 | 8 | | 0.976232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | 0.024887 | | 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | -0.021754 | | 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.032903 | | 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | 0.025918 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.030804 | | 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.029233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020896 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= 1.104868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526243 14.319788 2 0.918249 24.986819 3 1.104869 30.065016 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 -107.534401347638251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7852 % Double Excitation Contribution (+/-): 0.2022 % / 1.0126 % ||T1||/||T2|| : 9.0177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.979998 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.052137 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023198 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.028598 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.027046 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.028362 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.023636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5831 % Double Excitation Contribution (+/-): 0.2641 % / 1.1528 % ||T1||/||T2|| : 8.3413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.981929 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | -0.023875 | | 7 5 5 5 | 3 2 1 2 | 15 27 | (-) 483 | 0.025011 | | 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.023813 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.042231 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.042209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198578 Printed all double excitations greater than 0.023807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9084 % Double Excitation Contribution (+/-): 0.1738 % / 0.9178 % ||T1||/||T2|| : 9.5188 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 | 8 | | 0.976232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | 0.024887 | | 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | -0.021754 | | 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.032903 | | 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | 0.025918 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.030804 | | 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.029233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020896 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= 0.918249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526276 14.320702 2 0.918244 24.986688 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.721026491935888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7952 % Double Excitation Contribution (+/-): 0.2007 % / 1.0042 % ||T1||/||T2|| : 9.0553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.980064 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.051776 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023142 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.028415 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026921 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.028157 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.023488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5953 % Double Excitation Contribution (+/-): 0.2616 % / 1.1431 % ||T1||/||T2|| : 8.3778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.982016 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | -0.023730 | | 7 5 5 5 | 3 2 1 2 | 15 27 | (-) 483 | 0.024899 | | 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.023733 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.041967 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.041956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198590 Printed all double excitations greater than 0.023704 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.526276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.526355 14.322836 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 -108.112915860065925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8128 % Double Excitation Contribution (+/-): 0.1980 % / 0.9892 % ||T1||/||T2|| : 9.1232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.980185 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.051109 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023027 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.028101 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026727 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.027802 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.023182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021792 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 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= 1.114932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0379416245 28.2438283314 2 1.0959265855 29.8216793846 3 1.0989243471 29.9032526268 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.601328779541518 @@ 4 2 -107.543343818504297 @@ 4 3 -107.540346056921521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.2438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3805 % Double Excitation Contribution : 99.6195 % ||T1||/||T2|| : 0.0618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.051748 | | 8 5 | 1 2 | 9 | | 0.032845 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.578648 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.776757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.012336 Printed all double excitations greater than 0.199619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.8217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0056 % Double Excitation Contribution : 3.9944 % ||T1||/||T2|| : 4.9026 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 | 6 | | 0.692821 | | 3 2 | 1 1 | 4 | | 0.692821 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 3 3 | 39 | -0.019128 | | 3 2 1 1 | 2 1 2 2 | 4 3 | 40 | -0.008976 | | 3 2 1 1 | 1 1 3 2 | 5 3 | 41 | 0.010044 | | 3 2 1 1 | 2 1 3 2 | 6 3 | 42 | 0.009065 | | 3 2 1 1 | 1 2 2 2 | 3 4 | 57 | -0.008976 | | 3 2 1 1 | 1 1 2 3 | 3 5 | 75 | 0.010044 | | 3 2 1 1 | 2 1 3 3 | 6 5 | 78 | 0.010217 | | 3 2 1 1 | 1 2 2 3 | 3 6 | 93 | 0.009065 | | 3 2 1 1 | 1 2 3 3 | 5 6 | 95 | 0.010217 | | 1 2 3 1 | 2 1 1 2 | 9 3 | 45 | -0.020135 | | 1 2 3 1 | 5 1 1 2 | 12 3 | 48 | 0.015894 | | 1 2 3 1 | 1 1 1 3 | 8 5 | 80 | -0.014630 | | 1 2 3 1 | 2 1 1 3 | 9 5 | 81 | -0.008923 | | 7 2 5 1 | 1 1 2 2 | 16 3 | 52 | 0.023332 | | 7 2 5 1 | 2 1 2 2 | 17 3 | 53 | -0.012277 | | 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.036713 | | 7 2 5 1 | 2 1 2 3 | 17 5 | 89 | -0.012807 | | 3 1 1 2 | 1 1 2 1 | 3 7 | 111 | 0.015894 | | 3 1 1 2 | 1 3 3 1 | 5 9 | 149 | -0.014630 | | 3 1 1 2 | 1 4 2 1 | 3 10 | 165 | 0.020135 | | 3 1 1 2 | 1 4 3 1 | 5 10 | 167 | 0.008923 | | 4 1 2 2 | 1 2 1 1 | 7 8 | 133 | -0.010579 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 151 | -0.012472 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 116 | -0.013322 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 134 | -0.012472 | | 1 1 3 2 | 1 3 1 1 | 8 9 | 152 | -0.012107 | | 1 1 3 2 | 2 3 1 1 | 9 9 | 153 | 0.008348 | | 1 1 3 2 | 5 3 1 1 | 12 9 | 156 | -0.013322 | | 1 1 3 2 | 1 4 1 1 | 8 10 | 170 | -0.008348 | | 7 1 5 2 | 1 3 2 1 | 16 9 | 160 | -0.036795 | | 3 6 1 5 | 1 1 2 2 | 3 16 | 273 | 0.023332 | | 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | 0.036713 | | 3 6 1 5 | 1 2 2 2 | 3 17 | 291 | -0.012277 | | 3 6 1 5 | 1 2 3 2 | 5 17 | 293 | -0.012807 | | 1 6 3 5 | 1 1 1 2 | 8 16 | 278 | -0.036795 | | 4 1 1 1 | 1 2 1 3 | 1 12 | 424 | -0.009596 | | 4 1 1 1 | 1 2 2 3 | 2 12 | 425 | -0.012909 | | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | -0.038803 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | -0.037088 | | 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.027806 | | 4 1 1 1 | 1 4 3 3 | 3 14 | 444 | -0.011284 | | 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | 0.020716 | | 3 1 2 1 | 1 4 1 3 | 4 14 | 445 | -0.009530 | | 3 1 2 1 | 2 4 1 3 | 5 14 | 446 | -0.010548 | | 2 1 3 1 | 1 2 1 3 | 6 12 | 429 | -0.021807 | | 2 1 3 1 | 2 2 1 3 | 7 12 | 430 | -0.008154 | | 4 3 1 3 | 1 2 1 1 | 1 19 | 487 | 0.012909 | | 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.020716 | | 3 3 2 3 | 2 2 1 1 | 5 19 | 491 | -0.021807 | | 2 3 3 3 | 1 2 1 1 | 6 19 | 492 | 0.008154 | | 8 3 5 3 | 1 1 2 1 | 9 18 | 486 | -0.009596 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | -0.037088 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | -0.038803 | | 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.027806 | | 4 5 1 5 | 1 2 2 1 | 2 21 | 506 | -0.011284 | | 4 5 1 5 | 1 2 3 1 | 3 21 | 507 | -0.009530 | | 3 5 2 5 | 1 2 1 1 | 4 21 | 508 | 0.010548 | | 8 6 2 1 | 1 1 1 3 | 10 7 | 733 | 0.015994 | | 5 6 3 1 | 1 1 1 3 | 11 7 | 734 | -0.014067 | | 3 6 5 1 | 1 1 2 2 | 19 4 | 682 | 0.010928 | | 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.036375 | | 3 6 5 1 | 1 2 2 3 | 19 8 | 762 | -0.013722 | | 7 5 1 2 | 1 2 3 1 | 7 11 | 810 | 0.015994 | | 7 5 1 2 | 1 3 3 1 | 7 12 | 830 | -0.014067 | | 3 5 5 2 | 1 2 2 1 | 19 11 | 822 | 0.012932 | | 3 5 5 2 | 1 5 2 1 | 19 14 | 882 | 0.009061 | | 7 2 1 5 | 1 1 2 2 | 4 19 | 967 | 0.010928 | | 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.036375 | | 7 2 1 5 | 2 1 3 2 | 8 19 | 971 | -0.013722 | | 8 2 2 5 | 1 1 1 2 | 10 19 | 973 | 0.012932 | | 5 2 3 5 | 3 1 1 2 | 13 19 | 976 | -0.009061 | | 3 2 5 5 | 2 1 2 2 | 20 19 | 983 | 0.012467 | | 3 2 5 5 | 1 2 2 2 | 19 20 | 1002 | 0.012467 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1125 | -0.016877 | | 8 5 1 1 | 1 1 1 3 | 1 13 | 1136 | -0.012551 | | 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | -0.027906 | | 8 5 1 1 | 1 3 2 3 | 2 15 | 1159 | 0.019663 | | 8 5 1 1 | 1 4 2 3 | 2 16 | 1170 | 0.009019 | | 7 5 2 1 | 2 5 1 2 | 5 11 | 1118 | 0.017280 | | 7 5 2 1 | 3 5 1 2 | 6 11 | 1119 | -0.009346 | | 7 5 2 1 | 1 6 1 2 | 4 12 | 1128 | -0.020590 | | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.038110 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1162 | 0.024532 | | 7 5 2 1 | 2 6 1 3 | 5 18 | 1195 | -0.008862 | | 7 5 2 1 | 3 6 1 3 | 6 18 | 1196 | 0.008272 | | 4 5 5 1 | 1 6 2 2 | 11 12 | 1135 | 0.015342 | | 7 6 2 2 | 1 3 1 1 | 4 21 | 1227 | -0.020590 | | 6 6 3 2 | 2 2 1 1 | 8 20 | 1220 | 0.017280 | | 6 6 3 2 | 3 2 1 1 | 9 20 | 1221 | -0.009346 | | 6 6 3 2 | 1 3 1 1 | 7 21 | 1230 | -0.016877 | | 8 7 1 3 | 1 1 3 1 | 3 22 | 1237 | 0.015342 | | 7 7 2 3 | 1 1 1 1 | 4 22 | 1238 | -0.012551 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.038110 | | 7 7 2 3 | 2 3 1 1 | 5 24 | 1261 | 0.024532 | | 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | -0.027906 | | 6 7 3 3 | 2 3 1 1 | 8 24 | 1264 | 0.019663 | | 7 1 2 5 | 2 1 1 1 | 5 25 | 1272 | 0.009019 | | 7 1 2 5 | 2 3 1 1 | 5 27 | 1294 | -0.008862 | | 7 1 2 5 | 3 3 1 1 | 6 27 | 1295 | 0.008272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.195965 Printed all double excitations greater than 0.007994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9354 % Double Excitation Contribution : 4.0646 % ||T1||/||T2|| : 4.8582 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 | 6 | | -0.692582 | | 3 2 | 1 1 | 4 | | 0.692582 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.043275 | | 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | -0.043275 | | 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.043450 | | 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.043450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195893 Printed all double excitations greater than 0.040322 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= 1.098924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.038281 28.253064 2 1.095945 29.822179 3 1.098943 29.903771 Converged root to diff. -0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.540327019202678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.2531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3809 % Double Excitation Contribution : 99.6191 % ||T1||/||T2|| : 0.0618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.051779 | | 8 5 | 1 2 | 9 | | 0.032860 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.578799 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.776618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.012344 Printed all double excitations greater than 0.199619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.8222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0075 % Double Excitation Contribution : 3.9925 % ||T1||/||T2|| : 4.9038 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 | 6 | | 0.692828 | | 3 2 | 1 1 | 4 | | 0.692828 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 3 3 | 39 | -0.019125 | | 3 2 1 1 | 2 1 2 2 | 4 3 | 40 | -0.008974 | | 3 2 1 1 | 1 1 3 2 | 5 3 | 41 | 0.010038 | | 3 2 1 1 | 2 1 3 2 | 6 3 | 42 | 0.009064 | | 3 2 1 1 | 1 2 2 2 | 3 4 | 57 | -0.008974 | | 3 2 1 1 | 1 1 2 3 | 3 5 | 75 | 0.010038 | | 3 2 1 1 | 2 1 3 3 | 6 5 | 78 | 0.010220 | | 3 2 1 1 | 1 2 2 3 | 3 6 | 93 | 0.009064 | | 3 2 1 1 | 1 2 3 3 | 5 6 | 95 | 0.010220 | | 1 2 3 1 | 2 1 1 2 | 9 3 | 45 | -0.020133 | | 1 2 3 1 | 5 1 1 2 | 12 3 | 48 | 0.015893 | | 1 2 3 1 | 1 1 1 3 | 8 5 | 80 | -0.014627 | | 1 2 3 1 | 2 1 1 3 | 9 5 | 81 | -0.008922 | | 7 2 5 1 | 1 1 2 2 | 16 3 | 52 | 0.023324 | | 7 2 5 1 | 2 1 2 2 | 17 3 | 53 | -0.012275 | | 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.036694 | | 7 2 5 1 | 2 1 2 3 | 17 5 | 89 | -0.012801 | | 3 1 1 2 | 1 1 2 1 | 3 7 | 111 | 0.015893 | | 3 1 1 2 | 1 3 3 1 | 5 9 | 149 | -0.014627 | | 3 1 1 2 | 1 4 2 1 | 3 10 | 165 | 0.020133 | | 3 1 1 2 | 1 4 3 1 | 5 10 | 167 | 0.008922 | | 4 1 2 2 | 1 2 1 1 | 7 8 | 133 | -0.010575 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 151 | -0.012465 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 116 | -0.013319 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 134 | -0.012465 | | 1 1 3 2 | 1 3 1 1 | 8 9 | 152 | -0.012102 | | 1 1 3 2 | 2 3 1 1 | 9 9 | 153 | 0.008347 | | 1 1 3 2 | 5 3 1 1 | 12 9 | 156 | -0.013319 | | 1 1 3 2 | 1 4 1 1 | 8 10 | 170 | -0.008347 | | 7 1 5 2 | 1 3 2 1 | 16 9 | 160 | -0.036785 | | 3 6 1 5 | 1 1 2 2 | 3 16 | 273 | 0.023324 | | 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | 0.036694 | | 3 6 1 5 | 1 2 2 2 | 3 17 | 291 | -0.012275 | | 3 6 1 5 | 1 2 3 2 | 5 17 | 293 | -0.012801 | | 1 6 3 5 | 1 1 1 2 | 8 16 | 278 | -0.036785 | | 4 1 1 1 | 1 2 1 3 | 1 12 | 424 | -0.009596 | | 4 1 1 1 | 1 2 2 3 | 2 12 | 425 | -0.012907 | | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | -0.038793 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | -0.037077 | | 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.027799 | | 4 1 1 1 | 1 4 3 3 | 3 14 | 444 | -0.011284 | | 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | 0.020710 | | 3 1 2 1 | 1 4 1 3 | 4 14 | 445 | -0.009529 | | 3 1 2 1 | 2 4 1 3 | 5 14 | 446 | -0.010546 | | 2 1 3 1 | 1 2 1 3 | 6 12 | 429 | -0.021801 | | 2 1 3 1 | 2 2 1 3 | 7 12 | 430 | -0.008152 | | 4 3 1 3 | 1 2 1 1 | 1 19 | 487 | 0.012907 | | 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.020710 | | 3 3 2 3 | 2 2 1 1 | 5 19 | 491 | -0.021801 | | 2 3 3 3 | 1 2 1 1 | 6 19 | 492 | 0.008152 | | 8 3 5 3 | 1 1 2 1 | 9 18 | 486 | -0.009596 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | -0.037077 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | -0.038793 | | 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.027799 | | 4 5 1 5 | 1 2 2 1 | 2 21 | 506 | -0.011284 | | 4 5 1 5 | 1 2 3 1 | 3 21 | 507 | -0.009529 | | 3 5 2 5 | 1 2 1 1 | 4 21 | 508 | 0.010546 | | 8 6 2 1 | 1 1 1 3 | 10 7 | 733 | 0.015990 | | 5 6 3 1 | 1 1 1 3 | 11 7 | 734 | -0.014067 | | 3 6 5 1 | 1 1 2 2 | 19 4 | 682 | 0.010925 | | 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.036352 | | 3 6 5 1 | 1 2 2 3 | 19 8 | 762 | -0.013715 | | 7 5 1 2 | 1 2 3 1 | 7 11 | 810 | 0.015990 | | 7 5 1 2 | 1 3 3 1 | 7 12 | 830 | -0.014067 | | 3 5 5 2 | 1 2 2 1 | 19 11 | 822 | 0.012931 | | 3 5 5 2 | 1 5 2 1 | 19 14 | 882 | 0.009060 | | 7 2 1 5 | 1 1 2 2 | 4 19 | 967 | 0.010925 | | 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.036352 | | 7 2 1 5 | 2 1 3 2 | 8 19 | 971 | -0.013715 | | 8 2 2 5 | 1 1 1 2 | 10 19 | 973 | 0.012931 | | 5 2 3 5 | 3 1 1 2 | 13 19 | 976 | -0.009060 | | 3 2 5 5 | 2 1 2 2 | 20 19 | 983 | 0.012470 | | 3 2 5 5 | 1 2 2 2 | 19 20 | 1002 | 0.012470 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1125 | -0.016876 | | 8 5 1 1 | 1 1 1 3 | 1 13 | 1136 | -0.012549 | | 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | -0.027900 | | 8 5 1 1 | 1 3 2 3 | 2 15 | 1159 | 0.019664 | | 8 5 1 1 | 1 4 2 3 | 2 16 | 1170 | 0.009018 | | 7 5 2 1 | 2 5 1 2 | 5 11 | 1118 | 0.017271 | | 7 5 2 1 | 3 5 1 2 | 6 11 | 1119 | -0.009344 | | 7 5 2 1 | 1 6 1 2 | 4 12 | 1128 | -0.020588 | | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.038102 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1162 | 0.024531 | | 7 5 2 1 | 2 6 1 3 | 5 18 | 1195 | -0.008862 | | 7 5 2 1 | 3 6 1 3 | 6 18 | 1196 | 0.008271 | | 4 5 5 1 | 1 6 2 2 | 11 12 | 1135 | 0.015336 | | 7 6 2 2 | 1 3 1 1 | 4 21 | 1227 | -0.020588 | | 6 6 3 2 | 2 2 1 1 | 8 20 | 1220 | 0.017271 | | 6 6 3 2 | 3 2 1 1 | 9 20 | 1221 | -0.009344 | | 6 6 3 2 | 1 3 1 1 | 7 21 | 1230 | -0.016876 | | 8 7 1 3 | 1 1 3 1 | 3 22 | 1237 | 0.015336 | | 7 7 2 3 | 1 1 1 1 | 4 22 | 1238 | -0.012549 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.038102 | | 7 7 2 3 | 2 3 1 1 | 5 24 | 1261 | 0.024531 | | 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | -0.027900 | | 6 7 3 3 | 2 3 1 1 | 8 24 | 1264 | 0.019664 | | 7 1 2 5 | 2 1 1 1 | 5 25 | 1272 | 0.009018 | | 7 1 2 5 | 2 3 1 1 | 5 27 | 1294 | -0.008862 | | 7 1 2 5 | 3 3 1 1 | 6 27 | 1295 | 0.008271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.195967 Printed all double excitations greater than 0.007992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9377 % Double Excitation Contribution : 4.0623 % ||T1||/||T2|| : 4.8597 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 | 6 | | -0.692590 | | 3 2 | 1 1 | 4 | | 0.692590 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.043245 | | 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | -0.043245 | | 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.043421 | | 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.043421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195896 Printed all double excitations greater than 0.040310 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= 1.095945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.038344 28.254777 2 1.095948 29.822258 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.543322538665791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.2548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3811 % Double Excitation Contribution : 99.6189 % ||T1||/||T2|| : 0.0618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.051782 | | 8 5 | 1 2 | 9 | | 0.032869 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.578820 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.776602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.012346 Printed all double excitations greater than 0.199619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.8223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0075 % Double Excitation Contribution : 3.9925 % ||T1||/||T2|| : 4.9038 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 | 6 | | 0.692828 | | 3 2 | 1 1 | 4 | | 0.692828 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 3 3 | 39 | -0.019125 | | 3 2 1 1 | 2 1 2 2 | 4 3 | 40 | -0.008974 | | 3 2 1 1 | 1 1 3 2 | 5 3 | 41 | 0.010038 | | 3 2 1 1 | 2 1 3 2 | 6 3 | 42 | 0.009064 | | 3 2 1 1 | 1 2 2 2 | 3 4 | 57 | -0.008974 | | 3 2 1 1 | 1 1 2 3 | 3 5 | 75 | 0.010038 | | 3 2 1 1 | 2 1 3 3 | 6 5 | 78 | 0.010220 | | 3 2 1 1 | 1 2 2 3 | 3 6 | 93 | 0.009064 | | 3 2 1 1 | 1 2 3 3 | 5 6 | 95 | 0.010220 | | 1 2 3 1 | 2 1 1 2 | 9 3 | 45 | -0.020133 | | 1 2 3 1 | 5 1 1 2 | 12 3 | 48 | 0.015893 | | 1 2 3 1 | 1 1 1 3 | 8 5 | 80 | -0.014627 | | 1 2 3 1 | 2 1 1 3 | 9 5 | 81 | -0.008922 | | 7 2 5 1 | 1 1 2 2 | 16 3 | 52 | 0.023324 | | 7 2 5 1 | 2 1 2 2 | 17 3 | 53 | -0.012275 | | 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.036694 | | 7 2 5 1 | 2 1 2 3 | 17 5 | 89 | -0.012801 | | 3 1 1 2 | 1 1 2 1 | 3 7 | 111 | 0.015893 | | 3 1 1 2 | 1 3 3 1 | 5 9 | 149 | -0.014627 | | 3 1 1 2 | 1 4 2 1 | 3 10 | 165 | 0.020133 | | 3 1 1 2 | 1 4 3 1 | 5 10 | 167 | 0.008922 | | 4 1 2 2 | 1 2 1 1 | 7 8 | 133 | -0.010575 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 151 | -0.012465 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 116 | -0.013319 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 134 | -0.012465 | | 1 1 3 2 | 1 3 1 1 | 8 9 | 152 | -0.012102 | | 1 1 3 2 | 2 3 1 1 | 9 9 | 153 | 0.008347 | | 1 1 3 2 | 5 3 1 1 | 12 9 | 156 | -0.013319 | | 1 1 3 2 | 1 4 1 1 | 8 10 | 170 | -0.008347 | | 7 1 5 2 | 1 3 2 1 | 16 9 | 160 | -0.036785 | | 3 6 1 5 | 1 1 2 2 | 3 16 | 273 | 0.023324 | | 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | 0.036694 | | 3 6 1 5 | 1 2 2 2 | 3 17 | 291 | -0.012275 | | 3 6 1 5 | 1 2 3 2 | 5 17 | 293 | -0.012801 | | 1 6 3 5 | 1 1 1 2 | 8 16 | 278 | -0.036785 | | 4 1 1 1 | 1 2 1 3 | 1 12 | 424 | -0.009596 | | 4 1 1 1 | 1 2 2 3 | 2 12 | 425 | -0.012907 | | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | -0.038793 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | -0.037077 | | 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.027799 | | 4 1 1 1 | 1 4 3 3 | 3 14 | 444 | -0.011284 | | 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | 0.020710 | | 3 1 2 1 | 1 4 1 3 | 4 14 | 445 | -0.009529 | | 3 1 2 1 | 2 4 1 3 | 5 14 | 446 | -0.010546 | | 2 1 3 1 | 1 2 1 3 | 6 12 | 429 | -0.021801 | | 2 1 3 1 | 2 2 1 3 | 7 12 | 430 | -0.008152 | | 4 3 1 3 | 1 2 1 1 | 1 19 | 487 | 0.012907 | | 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.020710 | | 3 3 2 3 | 2 2 1 1 | 5 19 | 491 | -0.021801 | | 2 3 3 3 | 1 2 1 1 | 6 19 | 492 | 0.008152 | | 8 3 5 3 | 1 1 2 1 | 9 18 | 486 | -0.009596 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | -0.037077 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | -0.038793 | | 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.027799 | | 4 5 1 5 | 1 2 2 1 | 2 21 | 506 | -0.011284 | | 4 5 1 5 | 1 2 3 1 | 3 21 | 507 | -0.009529 | | 3 5 2 5 | 1 2 1 1 | 4 21 | 508 | 0.010546 | | 8 6 2 1 | 1 1 1 3 | 10 7 | 733 | 0.015990 | | 5 6 3 1 | 1 1 1 3 | 11 7 | 734 | -0.014067 | | 3 6 5 1 | 1 1 2 2 | 19 4 | 682 | 0.010925 | | 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.036352 | | 3 6 5 1 | 1 2 2 3 | 19 8 | 762 | -0.013715 | | 7 5 1 2 | 1 2 3 1 | 7 11 | 810 | 0.015990 | | 7 5 1 2 | 1 3 3 1 | 7 12 | 830 | -0.014067 | | 3 5 5 2 | 1 2 2 1 | 19 11 | 822 | 0.012931 | | 3 5 5 2 | 1 5 2 1 | 19 14 | 882 | 0.009061 | | 7 2 1 5 | 1 1 2 2 | 4 19 | 967 | 0.010925 | | 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.036352 | | 7 2 1 5 | 2 1 3 2 | 8 19 | 971 | -0.013715 | | 8 2 2 5 | 1 1 1 2 | 10 19 | 973 | 0.012931 | | 5 2 3 5 | 3 1 1 2 | 13 19 | 976 | -0.009061 | | 3 2 5 5 | 2 1 2 2 | 20 19 | 983 | 0.012470 | | 3 2 5 5 | 1 2 2 2 | 19 20 | 1002 | 0.012470 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1125 | -0.016876 | | 8 5 1 1 | 1 1 1 3 | 1 13 | 1136 | -0.012549 | | 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | -0.027900 | | 8 5 1 1 | 1 3 2 3 | 2 15 | 1159 | 0.019664 | | 8 5 1 1 | 1 4 2 3 | 2 16 | 1170 | 0.009018 | | 7 5 2 1 | 2 5 1 2 | 5 11 | 1118 | 0.017271 | | 7 5 2 1 | 3 5 1 2 | 6 11 | 1119 | -0.009344 | | 7 5 2 1 | 1 6 1 2 | 4 12 | 1128 | -0.020588 | | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.038102 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1162 | 0.024531 | | 7 5 2 1 | 2 6 1 3 | 5 18 | 1195 | -0.008862 | | 7 5 2 1 | 3 6 1 3 | 6 18 | 1196 | 0.008271 | | 4 5 5 1 | 1 6 2 2 | 11 12 | 1135 | 0.015336 | | 7 6 2 2 | 1 3 1 1 | 4 21 | 1227 | -0.020588 | | 6 6 3 2 | 2 2 1 1 | 8 20 | 1220 | 0.017271 | | 6 6 3 2 | 3 2 1 1 | 9 20 | 1221 | -0.009344 | | 6 6 3 2 | 1 3 1 1 | 7 21 | 1230 | -0.016876 | | 8 7 1 3 | 1 1 3 1 | 3 22 | 1237 | 0.015336 | | 7 7 2 3 | 1 1 1 1 | 4 22 | 1238 | -0.012549 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.038102 | | 7 7 2 3 | 2 3 1 1 | 5 24 | 1261 | 0.024531 | | 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | -0.027900 | | 6 7 3 3 | 2 3 1 1 | 8 24 | 1264 | 0.019664 | | 7 1 2 5 | 2 1 1 1 | 5 25 | 1272 | 0.009018 | | 7 1 2 5 | 2 3 1 1 | 5 27 | 1294 | -0.008862 | | 7 1 2 5 | 3 3 1 1 | 6 27 | 1295 | 0.008271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.195967 Printed all double excitations greater than 0.007993 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.038344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.039535 28.287192 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.039535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.039511 28.286533 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 -107.599759393441417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.2865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3828 % Double Excitation Contribution : 99.6172 % ||T1||/||T2|| : 0.0620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.051885 | | 8 5 | 1 2 | 9 | | 0.032956 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.579538 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.775988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.012374 Printed all double excitations greater than 0.199617 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 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= 1.102514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0078705748 27.4255534441 2 1.0734422064 29.2098483047 3 1.0997137603 29.9247336525 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.631399829254306 @@ 4 2 -107.565828197658519 @@ 4 3 -107.539556643729881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.4256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0183 % Double Excitation Contribution (+/-): 0.6500 % / 99.3317 % ||T1||/||T2|| : 0.0135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.009548 | | 3 2 | 1 1 | 4 | | 0.009548 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.572547 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.777690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.002703 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.2098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9513 % Double Excitation Contribution (+/-): 0.1489 % / 0.8998 % ||T1||/||T2|| : 9.7136 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 | 6 | | 0.703337 | | 3 2 | 1 1 | 4 | | 0.703337 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004456 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004671 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004456 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005206 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004671 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005206 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.006864 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.007829 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005339 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.010563 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.006211 | | 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004628 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006366 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011973 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.006482 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.019168 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.006590 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005339 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.010563 | | 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004628 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.006864 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.006211 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.007829 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.007144 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | -0.008330 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | -0.007144 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.009205 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.010618 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.019015 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006366 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011973 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.019168 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.006482 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.006590 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.009205 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | -0.010618 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | -0.019015 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.004703 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006731 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.015391 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004449 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | 0.014020 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.008026 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.014429 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004116 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.005916 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.009308 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.010828 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004923 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005359 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011375 | | 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004223 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005740 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006731 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.009308 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.010828 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011375 | | 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004223 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005740 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.004703 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.014020 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.015391 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004449 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.008026 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.014429 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.004116 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.005916 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004923 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005359 | | 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | 0.008734 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | -0.007063 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.006051 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020086 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.007401 | | 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.008734 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.007063 | | 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004645 | | 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004952 | | 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004430 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.006051 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020086 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.007401 | | 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004952 | | 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004430 | | 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004645 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006384 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006384 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.004217 | | 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | 0.009103 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | 0.010985 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | -0.006367 | | 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | -0.005117 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | -0.010342 | | 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | 0.005680 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | 0.008945 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | 0.006203 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.017513 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | -0.009565 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.007910 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.004217 | | 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.006203 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.010342 | | 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.005680 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.007910 | | 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.009103 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.008945 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.017513 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.009565 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.010985 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.006367 | | 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | -0.005117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.004096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7926 % Double Excitation Contribution (+/-): 0.1637 % / 1.0436 % ||T1||/||T2|| : 9.0457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702821 | | 3 2 | 1 1 | 4 | | -0.702821 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | -0.009995 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | -0.004561 | | 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.005485 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | 0.004766 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004561 | | 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | 0.006798 | | 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | 0.005485 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | 0.005352 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004766 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005352 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.007222 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | -0.008108 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | 0.008108 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | 0.006569 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | -0.007377 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | 0.013333 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | -0.006673 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | 0.020372 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | -0.006658 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.008108 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.007222 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.006569 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008108 | | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 133 | 0.005732 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 151 | -0.005306 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 151 | 0.006722 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004597 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 134 | 0.006722 | | 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | 0.006482 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.004597 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.004597 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.004597 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.009791 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.012505 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.020342 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.007377 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.013333 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.020372 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.006673 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.006658 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.009791 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.012505 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.020342 | | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.006760 | | 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | 0.006773 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | -0.005108 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | -0.006773 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.017780 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | -0.004485 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015510 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | -0.007713 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | 0.014442 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | -0.005797 | | 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | -0.006773 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.009056 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.010722 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | -0.005007 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | -0.005454 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | -0.011317 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005886 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006773 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.009056 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.010722 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011317 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005886 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.005108 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.015510 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.017780 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004485 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.007713 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.014442 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.005797 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.005007 | | 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | 0.005454 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005454 | | 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | -0.005454 | | 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.009064 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.007448 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005758 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020705 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.007431 | | 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.009064 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.007448 | | 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.005085 | | 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004535 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | 0.005758 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | 0.020705 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | -0.007431 | | 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | 0.005085 | | 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | -0.004535 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | 0.006633 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006633 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.005023 | | 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.007650 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.010451 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.006489 | | 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.004399 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.009805 | | 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.005230 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.010471 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | -0.011091 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.020164 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.012244 | | 7 5 2 1 | 2 6 1 3 | 5 18 | (-) 1195 | -0.004668 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.008408 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.005023 | | 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.011091 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.009805 | | 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.005230 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008408 | | 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.007650 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.010471 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.020164 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.012244 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.010451 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.006489 | | 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | -0.004399 | | 7 1 2 5 | 2 3 1 1 | 5 27 | (-) 1294 | 0.004668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.004395 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= 1.099714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.007931 27.427206 2 1.073443 29.209880 3 1.099715 29.924766 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 -107.539555470349939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.4272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0183 % Double Excitation Contribution (+/-): 0.6500 % / 99.3317 % ||T1||/||T2|| : 0.0135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.009553 | | 3 2 | 1 1 | 4 | | 0.009553 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.572547 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.777690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.002704 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.2099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9513 % Double Excitation Contribution (+/-): 0.1489 % / 0.8998 % ||T1||/||T2|| : 9.7136 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 | 6 | | 0.703337 | | 3 2 | 1 1 | 4 | | 0.703337 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004456 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004671 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004456 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005206 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004671 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005206 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.006864 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.007829 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005339 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.010563 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.006211 | | 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004628 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006366 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011973 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.006482 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.019168 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.006590 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005339 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.010563 | | 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004628 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.006864 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.006211 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.007829 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.007144 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | -0.008330 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | -0.007144 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.009205 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.010618 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.019015 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006366 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011973 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.019168 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.006482 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.006590 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.009205 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | -0.010618 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | -0.019015 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.004703 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006731 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.015391 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004449 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | 0.014020 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.008026 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.014429 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004116 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.005916 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.009308 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.010828 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004923 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005359 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011375 | | 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004223 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005740 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006731 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.009308 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.010828 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011375 | | 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004223 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005740 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.004703 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.014020 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.015391 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004449 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.008026 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.014429 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.004116 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.005916 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004923 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005359 | | 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | 0.008734 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | -0.007063 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.006051 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020086 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.007401 | | 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.008734 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.007063 | | 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004645 | | 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004952 | | 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004430 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.006051 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020086 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.007401 | | 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004952 | | 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004430 | | 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004645 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006384 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006384 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.004217 | | 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | 0.009103 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | 0.010985 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | -0.006367 | | 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | -0.005117 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | -0.010342 | | 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | 0.005680 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | 0.008945 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | 0.006203 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.017513 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | -0.009565 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.007910 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.004217 | | 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.006203 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.010342 | | 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.005680 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.007910 | | 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.009103 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.008945 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.017513 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.009565 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.010985 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.006367 | | 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | -0.005117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.004096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7926 % Double Excitation Contribution (+/-): 0.1637 % / 1.0436 % ||T1||/||T2|| : 9.0457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702821 | | 3 2 | 1 1 | 4 | | -0.702821 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | -0.009995 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | -0.004561 | | 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.005485 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | 0.004766 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004561 | | 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | 0.006798 | | 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | 0.005485 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | 0.005352 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004766 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005352 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.007222 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | -0.008108 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | 0.008108 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | 0.006569 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | -0.007377 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | 0.013333 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | -0.006673 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | 0.020372 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | -0.006658 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.008108 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.007222 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.006569 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008108 | | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 133 | 0.005732 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 151 | -0.005306 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 151 | 0.006722 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004597 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 134 | 0.006722 | | 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | 0.006482 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.004597 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.004597 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.004597 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.009791 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.012505 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.020342 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.007377 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.013333 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.020372 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.006673 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.006658 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.009791 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.012505 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.020342 | | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.006760 | | 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | 0.006773 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | -0.005108 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | -0.006773 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.017780 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | -0.004485 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015510 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | -0.007713 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | 0.014442 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | -0.005797 | | 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | -0.006773 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.009056 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.010722 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | -0.005007 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | -0.005454 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | -0.011317 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005886 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006773 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.009056 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.010722 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011317 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005886 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.005108 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.015510 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.017780 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004485 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.007713 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.014442 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.005797 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.005007 | | 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | 0.005454 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005454 | | 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | -0.005454 | | 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.009064 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.007448 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005758 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020705 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.007431 | | 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.009064 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.007448 | | 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.005085 | | 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004535 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | 0.005758 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | 0.020705 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | -0.007431 | | 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | 0.005085 | | 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | -0.004535 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | 0.006633 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006633 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.005023 | | 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.007650 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.010451 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.006489 | | 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.004399 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.009805 | | 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.005230 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.010471 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | -0.011091 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.020164 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.012244 | | 7 5 2 1 | 2 6 1 3 | 5 18 | (-) 1195 | -0.004668 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.008408 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.005023 | | 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.011091 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.009805 | | 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.005230 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008408 | | 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.007650 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.010471 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.020164 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.012244 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.010451 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.006489 | | 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | -0.004399 | | 7 1 2 5 | 2 3 1 1 | 5 27 | (-) 1294 | 0.004668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.004395 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= 1.073443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.008496 27.442584 2 1.073454 29.210175 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.565816192125794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.4426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0184 % Double Excitation Contribution (+/-): 0.6504 % / 99.3312 % ||T1||/||T2|| : 0.0136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.009574 | | 3 2 | 1 1 | 4 | | 0.009574 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.572888 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.777400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.002710 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.2102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9513 % Double Excitation Contribution (+/-): 0.1489 % / 0.8998 % ||T1||/||T2|| : 9.7136 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 | 6 | | 0.703337 | | 3 2 | 1 1 | 4 | | 0.703337 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004456 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004671 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004456 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005206 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004671 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005206 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.006864 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.007829 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005339 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.010563 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.006211 | | 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004628 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006366 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011973 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.006482 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.019168 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.006590 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005339 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.010563 | | 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004628 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.006864 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.006211 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.007829 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.007144 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | -0.008330 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | -0.007144 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.009205 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.010618 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.019015 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006366 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011973 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.019168 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.006482 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.006590 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.009205 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | -0.010618 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | -0.019015 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.004703 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006731 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.015391 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004449 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | 0.014020 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.008026 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.014429 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004116 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.005916 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.009308 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.010828 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004923 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005359 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011375 | | 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004223 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005740 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006731 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.009308 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.010828 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011375 | | 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004223 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005740 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.004703 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.014020 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.015391 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004449 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.008026 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.014429 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.004116 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.005916 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004923 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005359 | | 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | 0.008734 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | -0.007063 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.006051 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020086 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.007401 | | 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.008734 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.007063 | | 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004645 | | 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004952 | | 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004430 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.006051 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020086 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.007401 | | 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004952 | | 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004430 | | 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004645 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006384 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006384 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.004217 | | 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | 0.009103 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | 0.010985 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | -0.006367 | | 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | -0.005117 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | -0.010342 | | 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | 0.005680 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | 0.008945 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | 0.006203 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.017513 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | -0.009565 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.007910 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.004217 | | 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.006203 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.010342 | | 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.005680 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.007910 | | 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.009103 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.008945 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.017513 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.009565 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.010985 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.006367 | | 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | -0.005117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.004096 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.008496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.009856 27.479570 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.009856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.009828 27.478811 Converged root to diff. 0.000028 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.629442640150955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.4788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0186 % Double Excitation Contribution (+/-): 0.6511 % / 99.3303 % ||T1||/||T2|| : 0.0136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.009630 | | 3 2 | 1 1 | 4 | | 0.009630 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.573630 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.776774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.002726 Printed all double excitations greater than 0.199981 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 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= 0.892828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7011718105 19.0798555317 2 0.8458941002 23.0179493613 3 0.8891601481 24.1952784142 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.938098593565144 @@ 5 2 -107.793376303835316 @@ 5 3 -107.750110255925293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3220 % Double Excitation Contribution : 3.6780 % ||T1||/||T2|| : 5.1175 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 | 19 | | 0.686771 | | 7 3 | 1 1 | 22 | | -0.686771 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.079719 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.079719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196288 Printed all double excitations greater than 0.038356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5369 % Double Excitation Contribution : 4.4631 % ||T1||/||T2|| : 4.6266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 31 | | -0.215633 | | 5 1 | 1 3 | 13 | | 0.577171 | | 6 2 | 1 1 | 19 | | -0.531752 | | 7 3 | 1 1 | 22 | | -0.531752 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.042411 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.050344 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.069391 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.069391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195486 Printed all double excitations greater than 0.042252 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8989 % Double Excitation Contribution : 5.1011 % ||T1||/||T2|| : 4.3132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.281134 | | 5 1 | 1 3 | 13 | | 0.730472 | | 6 2 | 1 1 | 19 | | 0.388140 | | 7 3 | 1 1 | 22 | | 0.388140 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.059721 | | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.045267 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.066226 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.075704 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.075704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.194832 Printed all double excitations greater than 0.045171 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= 0.889160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.701177 19.080005 2 0.845897 23.018029 3 0.889162 24.195332 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 -107.750108304933647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3220 % Double Excitation Contribution : 3.6780 % ||T1||/||T2|| : 5.1175 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 | 19 | | 0.686771 | | 7 3 | 1 1 | 22 | | -0.686771 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.079719 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.079719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196288 Printed all double excitations greater than 0.038356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5368 % Double Excitation Contribution : 4.4632 % ||T1||/||T2|| : 4.6266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 31 | | -0.215620 | | 5 1 | 1 3 | 13 | | 0.577233 | | 6 2 | 1 1 | 19 | | -0.531719 | | 7 3 | 1 1 | 22 | | -0.531719 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.042416 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.050350 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.069389 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.069389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195486 Printed all double excitations greater than 0.042253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8990 % Double Excitation Contribution : 5.1010 % ||T1||/||T2|| : 4.3132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.281129 | | 5 1 | 1 3 | 13 | | 0.730425 | | 6 2 | 1 1 | 19 | | 0.388183 | | 7 3 | 1 1 | 22 | | 0.388183 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.059718 | | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.045264 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.066222 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.075702 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.075702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.194832 Printed all double excitations greater than 0.045171 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= 0.845897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.701248 19.081916 2 0.845948 23.019427 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 -107.793322007226550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3306 % Double Excitation Contribution : 3.6694 % ||T1||/||T2|| : 5.1237 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 | 19 | | 0.686800 | | 7 3 | 1 1 | 22 | | -0.686800 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.079527 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.079527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196296 Printed all double excitations greater than 0.038311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5469 % Double Excitation Contribution : 4.4531 % ||T1||/||T2|| : 4.6321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 31 | | -0.215624 | | 5 1 | 1 3 | 13 | | 0.577884 | | 6 2 | 1 1 | 19 | | -0.531407 | | 7 3 | 1 1 | 22 | | -0.531407 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.042423 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.050340 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.069163 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.069163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195496 Printed all double excitations greater than 0.042205 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.701248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.701468 19.087902 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.701468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.701467 19.087894 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 -107.937803193734339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3562 % Double Excitation Contribution : 3.6438 % ||T1||/||T2|| : 5.1423 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 | 19 | | 0.686891 | | 7 3 | 1 1 | 22 | | -0.686891 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.078938 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.078938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196322 Printed all double excitations greater than 0.038178 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 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= 0.810452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6139096376 16.7053310200 2 0.6578322005 17.9005247548 3 0.8100027560 22.0412962046 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.025360766391159 @@ 5 2 -107.981438203480749 @@ 5 3 -107.829267648030054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4473 % Double Excitation Contribution (+/-): 0.1364 % / 0.4163 % ||T1||/||T2|| : 13.4140 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 | 19 | | 0.686243 | | 7 3 | 1 1 | 22 | | 0.686243 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.004167 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.004167 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003078 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003196 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003078 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003196 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004553 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004565 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.006025 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.009825 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003063 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003411 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.013461 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.010588 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.005925 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004845 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.007708 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005052 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003504 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004506 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005036 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008157 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003510 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003065 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004553 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004565 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.006025 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.009825 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003504 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004506 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005036 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008157 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.007852 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.003091 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003063 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003411 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.007175 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010588 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004575 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003065 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003510 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.008584 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013461 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.005925 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004845 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.007708 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005052 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.003277 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003277 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004074 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.005027 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004074 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.005027 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011259 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011259 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003484 | | 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003484 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006566 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005104 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.003070 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003151 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004064 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004358 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004883 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004486 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.004198 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004354 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007893 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007893 | | 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003006 | | 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.003289 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003080 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003514 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003124 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003670 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003965 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006751 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.006443 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009069 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003595 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004974 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004385 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009810 | | 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003273 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009810 | | 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003273 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003420 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007540 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005323 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011259 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011259 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003484 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006566 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005104 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003070 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003151 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004064 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007893 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004358 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004883 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004486 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004198 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004354 | | 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003484 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007893 | | 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.003006 | | 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.003289 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003080 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003514 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003670 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.006443 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.009069 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004385 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003965 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006751 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009810 | | 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003273 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003595 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004974 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003124 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007540 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009810 | | 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003273 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003420 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005323 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004565 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004565 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.007175 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.007852 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004575 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.008584 | | 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.003091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199447 Printed all double excitations greater than 0.002974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4152 % Double Excitation Contribution (+/-): 0.1120 % / 0.4728 % ||T1||/||T2|| : 13.0387 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 | 19 | | -0.692050 | | 7 3 | 1 1 | 22 | | 0.692050 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003403 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003403 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003256 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.003194 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003256 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003194 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004716 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.004665 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.006370 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.010937 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003613 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013704 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.008578 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.011019 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.008517 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.005403 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006719 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.005475 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003906 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.004137 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004965 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.007955 | | 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003140 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003435 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.010296 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.005557 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003768 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004716 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004665 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.006370 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.010937 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003906 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004137 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004965 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007955 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.004088 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.010296 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003768 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003613 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.008434 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008578 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003472 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.005557 | | 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.003140 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003435 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.003425 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.011019 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013704 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.008517 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005403 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006719 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005475 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.003196 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003196 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003724 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004759 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003724 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004759 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003082 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011488 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.006671 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003431 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.006472 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.005333 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003311 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003460 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004184 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004646 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.005025 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004573 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004287 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004289 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007961 | | 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | -0.003315 | | 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | 0.003370 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003137 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.003435 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003555 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.004274 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.005462 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.003961 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006916 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.006582 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.010197 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.004076 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.005365 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.004024 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003444 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.009580 | | 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | -0.003161 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.003239 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003897 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005235 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.006671 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003082 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011488 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003431 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006472 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005333 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003311 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003460 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004184 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004646 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.005025 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004573 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004287 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004289 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007961 | | 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.003315 | | 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.003370 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.004274 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003137 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003435 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003555 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.005462 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003897 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.006582 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.010197 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004024 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003961 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006916 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.004076 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.005365 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003444 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009580 | | 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003161 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003239 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005235 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004602 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006907 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003129 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.005138 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.003349 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006657 | | 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003257 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004602 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006907 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003129 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.005138 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.008434 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004088 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003257 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003472 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.003425 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.003349 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.003059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9050 % Double Excitation Contribution (+/-): 0.1902 % / 0.9048 % ||T1||/||T2|| : 9.5039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.368818 | | 5 1 | 1 3 | 13 | | 0.893507 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.021743 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.029986 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.029986 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.023547 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.023547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020928 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= 0.810003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.613910 16.705333 2 0.657832 17.900529 3 0.810002 22.041287 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 -107.829267997205747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4473 % Double Excitation Contribution (+/-): 0.1364 % / 0.4163 % ||T1||/||T2|| : 13.4140 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 | 19 | | 0.686243 | | 7 3 | 1 1 | 22 | | 0.686243 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.004167 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.004167 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003078 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003196 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003078 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003196 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004553 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004565 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.006025 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.009825 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003063 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003411 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.013461 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.010588 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.005925 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004845 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.007708 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005052 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003504 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004506 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005036 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008157 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003510 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003065 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004553 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004565 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.006025 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.009825 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003504 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004506 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005036 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008157 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.007852 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.003091 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003063 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003411 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.007175 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010588 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004575 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003065 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003510 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.008584 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013461 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.005925 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004845 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.007708 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005052 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.003277 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003277 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004074 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.005027 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004074 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.005027 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011259 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011259 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003484 | | 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003484 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006566 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005104 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.003070 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003151 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004064 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004358 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004883 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004486 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.004198 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004354 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007893 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007893 | | 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003006 | | 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.003289 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003080 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003514 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003124 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003670 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003965 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006751 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.006443 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009069 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003595 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004974 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004385 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009810 | | 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003273 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009810 | | 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003273 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003420 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007540 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005323 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011259 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011259 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003484 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006566 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005104 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003070 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003151 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004064 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007893 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004358 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004883 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004486 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004198 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004354 | | 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003484 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007893 | | 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.003006 | | 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.003289 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003080 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003514 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003670 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.006443 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.009069 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004385 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003965 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006751 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009810 | | 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003273 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003595 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004974 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003124 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007540 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009810 | | 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003273 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003420 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005323 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004565 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004565 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.007175 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.007852 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004575 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.008584 | | 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.003091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199447 Printed all double excitations greater than 0.002974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4152 % Double Excitation Contribution (+/-): 0.1120 % / 0.4728 % ||T1||/||T2|| : 13.0387 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 | 19 | | -0.692050 | | 7 3 | 1 1 | 22 | | 0.692050 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003403 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003403 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003256 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.003194 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003256 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003194 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004716 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.004665 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.006370 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.010937 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003613 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013704 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.008578 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.011019 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.008517 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.005403 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006719 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.005475 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003906 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.004137 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004965 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.007955 | | 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003140 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003435 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.010296 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.005557 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003768 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004716 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004665 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.006370 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.010937 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003906 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004137 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004965 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007955 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.004088 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.010296 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003768 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003613 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.008434 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008578 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003472 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.005557 | | 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.003140 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003435 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.003425 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.011019 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013704 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.008517 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005403 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006719 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005475 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.003196 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003196 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003724 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004759 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003724 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004759 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003082 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011488 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.006671 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003431 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.006472 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.005333 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003311 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003460 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004184 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004646 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.005025 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004573 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004287 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004289 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007961 | | 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | -0.003315 | | 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | 0.003370 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003137 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.003435 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003555 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.004274 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.005462 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.003961 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006916 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.006582 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.010197 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.004076 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.005365 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.004024 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003444 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.009580 | | 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | -0.003161 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.003239 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003897 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005235 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.006671 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003082 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011488 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003431 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006472 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005333 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003311 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003460 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004184 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004646 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.005025 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004573 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004287 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004289 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007961 | | 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.003315 | | 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.003370 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.004274 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003137 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003435 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003555 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.005462 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003897 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.006582 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.010197 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004024 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003961 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006916 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.004076 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.005365 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003444 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009580 | | 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003161 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003239 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005235 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004602 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006907 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003129 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.005138 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.003349 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006657 | | 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003257 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004602 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006907 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003129 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.005138 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.008434 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004088 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003257 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003472 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.003425 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.003349 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.003059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9050 % Double Excitation Contribution (+/-): 0.1902 % / 0.9048 % ||T1||/||T2|| : 9.5039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.368818 | | 5 1 | 1 3 | 13 | | 0.893507 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.021743 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.029986 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.029986 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.023547 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.023547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020928 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= 0.657832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.613980 16.707252 2 0.657934 17.903288 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= 0.657934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.613980 16.707252 2 0.657934 17.903287 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 -107.981336682412547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4490 % Double Excitation Contribution (+/-): 0.1359 % / 0.4151 % ||T1||/||T2|| : 13.4342 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 | 19 | | 0.686249 | | 7 3 | 1 1 | 22 | | 0.686249 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.004163 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.004163 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003075 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003195 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003075 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003195 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004537 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004561 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.005996 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.009786 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003063 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003410 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.013425 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.010554 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.005904 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004842 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.007693 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005049 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003493 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004494 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005028 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008145 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003513 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003067 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004537 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004561 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.005996 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.009786 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003493 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004494 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005028 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008145 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.007832 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.003090 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003063 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003410 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.007142 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010554 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004573 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003067 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003513 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.008583 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013425 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.005904 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004842 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.007693 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005049 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.003275 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003275 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004070 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.005028 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004070 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.005028 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011250 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011250 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003483 | | 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003483 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006551 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005098 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.003065 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003148 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004064 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004352 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004875 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004482 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.004187 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004353 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007888 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007888 | | 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.002996 | | 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.003280 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003077 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003515 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003123 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003669 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003960 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006747 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.006414 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009049 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003584 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004970 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004381 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009804 | | 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003272 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009804 | | 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003272 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003419 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007536 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005323 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011250 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011250 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003483 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006551 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005098 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003065 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003148 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004064 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007888 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004352 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004875 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004482 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004187 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004353 | | 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003483 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007888 | | 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.002996 | | 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.003280 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003077 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003515 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003669 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.006414 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.009049 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004381 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003960 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006747 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009804 | | 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003272 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003584 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004970 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003123 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007536 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009804 | | 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003272 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003419 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005323 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004561 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004561 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.007142 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.007832 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004573 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.008583 | | 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.003090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.002969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4170 % Double Excitation Contribution (+/-): 0.1116 % / 0.4715 % ||T1||/||T2|| : 13.0581 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 | 19 | | -0.692060 | | 7 3 | 1 1 | 22 | | 0.692060 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003399 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003399 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003254 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.003193 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003254 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003193 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004701 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.004659 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.006337 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.010899 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003612 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013666 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.008540 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.011019 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.008492 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.005400 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006705 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.005471 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003896 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.004126 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004957 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.007945 | | 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003129 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003437 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.010279 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.005556 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003768 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004701 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004659 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.006337 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.010899 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003896 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004126 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004957 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007945 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.004077 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.010279 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003768 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003612 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.008401 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008540 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003473 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.005556 | | 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.003129 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003437 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.003419 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.011019 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013666 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.008492 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005400 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006705 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005471 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.003192 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003192 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003722 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004760 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003722 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004760 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003075 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011478 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.006664 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003431 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.006459 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.005328 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003305 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003458 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004183 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004639 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.005018 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004569 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004276 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004288 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007956 | | 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | -0.003306 | | 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | 0.003360 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003134 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.003435 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003554 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.004270 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.005460 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.003958 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006911 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.006553 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.010173 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.004066 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.005360 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.004021 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003441 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.009574 | | 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | -0.003160 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.003238 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003897 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005234 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.006664 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003075 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011478 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003431 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006459 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005328 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003305 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003458 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004183 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004639 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.005018 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004569 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004276 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004288 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007956 | | 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.003306 | | 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.003360 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.004270 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003134 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003435 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003554 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.005460 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003897 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.006553 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.010173 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004021 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003958 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006911 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.004066 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.005360 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003441 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009574 | | 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003160 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003238 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005234 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004598 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006901 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003128 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.005134 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.003347 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006654 | | 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003255 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004598 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006901 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003128 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.005134 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.008401 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004077 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003255 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003473 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.003419 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.003347 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.003054 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.613980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.614002 16.707839 Converged root to diff. -0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.025268602486378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4497 % Double Excitation Contribution (+/-): 0.1358 % / 0.4145 % ||T1||/||T2|| : 13.4436 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 | 19 | | 0.686236 | | 7 3 | 1 1 | 22 | | 0.686236 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.004163 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.004163 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003076 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003196 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003076 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003196 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004536 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004561 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.005972 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.009757 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003064 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003411 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.013405 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.010536 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.005886 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004841 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.007692 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005049 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003495 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004496 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005025 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008142 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003513 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003066 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004536 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004561 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.005972 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.009757 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003495 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004496 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005025 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008142 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.007832 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.003090 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003064 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003411 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.007122 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010536 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004572 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003066 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003513 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.008584 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013405 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.005886 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004841 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.007692 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005049 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.003273 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003273 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004071 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.005028 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004071 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.005028 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011248 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011248 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003481 | | 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003481 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006542 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005094 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.003062 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003149 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004063 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004344 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004877 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004482 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.004181 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004354 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007884 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007884 | | 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.002990 | | 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.003275 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003075 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003515 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003123 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003670 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003959 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006742 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.006394 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009027 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003581 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004963 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004383 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009802 | | 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003271 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009802 | | 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003271 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003419 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007537 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005322 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011248 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011248 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003481 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006542 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005094 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003062 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003149 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004063 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007884 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004344 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004877 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004482 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004181 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004354 | | 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003481 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007884 | | 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.002990 | | 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.003275 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003075 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003515 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003670 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.006394 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.009027 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004383 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003959 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006742 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009802 | | 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003271 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003581 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004963 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003123 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007537 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009802 | | 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003271 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003419 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005322 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004561 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004561 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.007122 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.007832 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004572 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.008584 | | 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.003090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.002967 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 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= 1.062602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5589582594 15.2100279538 2 0.9720034027 26.4495580445 3 1.0591724951 28.8215497093 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.080312144631918 @@ 6 2 -107.667267001320852 @@ 6 3 -107.580097908911512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5334 % Double Excitation Contribution : 5.4666 % ||T1||/||T2|| : 4.1585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.961618 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.048291 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.136345 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.088866 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.050107 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.048251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194457 Printed all double excitations greater than 0.046762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3127 % Double Excitation Contribution : 5.6873 % ||T1||/||T2|| : 4.0722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.966527 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.087234 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.092318 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.062946 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.073527 | | 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.052953 | | 3 4 5 1 | 2 1 2 3 | 20 3 | 1292 | 0.048323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.194229 Printed all double excitations greater than 0.047696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2043 % Double Excitation Contribution : 5.7957 % ||T1||/||T2|| : 4.0316 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 | 10 | | 0.966556 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.064819 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.063552 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.073490 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.059280 | | 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.052151 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.092384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.194118 Printed all double excitations greater than 0.048149 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= 1.059172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.558957 15.209999 2 0.972003 26.449541 3 1.059177 28.821665 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -107.580093685157394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5334 % Double Excitation Contribution : 5.4666 % ||T1||/||T2|| : 4.1585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.961618 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.048291 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.136345 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.088866 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.050107 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.048251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194457 Printed all double excitations greater than 0.046762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3127 % Double Excitation Contribution : 5.6873 % ||T1||/||T2|| : 4.0722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.966527 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.087235 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.092319 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.062945 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.073525 | | 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.052952 | | 3 4 5 1 | 2 1 2 3 | 20 3 | 1292 | 0.048324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.194229 Printed all double excitations greater than 0.047696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2051 % Double Excitation Contribution : 5.7949 % ||T1||/||T2|| : 4.0319 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 | 10 | | 0.966560 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.064815 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.063550 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.073482 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.059277 | | 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.052147 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.092374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.194119 Printed all double excitations greater than 0.048145 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= 0.972003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.558957 15.209991 2 0.972016 26.449891 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 -107.667254772251127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5564 % Double Excitation Contribution : 5.4436 % ||T1||/||T2|| : 4.1678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.961742 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.048246 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.135964 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.088573 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.050006 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.048133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194480 Printed all double excitations greater than 0.046663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3384 % Double Excitation Contribution : 5.6616 % ||T1||/||T2|| : 4.0820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.966670 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.086959 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.091999 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.062815 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.073282 | | 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.052823 | | 3 4 5 1 | 2 1 2 3 | 20 3 | 1292 | 0.048182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.194256 Printed all double excitations greater than 0.047588 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.558957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.558978 15.210567 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 -108.080292351430856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6499 % Double Excitation Contribution : 5.3501 % ||T1||/||T2|| : 4.2061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.962236 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.048017 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.134379 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.087419 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.049653 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.047586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194576 Printed all double excitations greater than 0.046261 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 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= 1.048405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4961822278 13.5018052397 2 0.9548382258 25.9824698217 3 1.0456508654 28.4536074466 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.143088176196699 @@ 6 2 -107.684432178188572 @@ 6 3 -107.593619538674915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8806 % Double Excitation Contribution (+/-): 0.2200 % / 0.8994 % ||T1||/||T2|| : 9.3988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.979788 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.025964 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.048025 | | 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.022050 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023944 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.026616 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.022132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5483 % Double Excitation Contribution (+/-): 0.2012 % / 1.2505 % ||T1||/||T2|| : 8.2391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.975092 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.024155 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.044575 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.044574 | | 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.029865 | | 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.029603 | | 3 4 5 1 | 2 1 2 3 | 20 3 | (-) 1292 | 0.026096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024098 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3057 % Double Excitation Contribution (+/-): 0.2713 % / 1.4230 % ||T1||/||T2|| : 7.6171 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 | 10 | | 0.979718 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.029012 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.037545 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.038484 | | 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.031967 | | 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | 0.026429 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.032629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198298 Printed all double excitations greater than 0.026033 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= 1.045651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496180 13.501748 2 0.954835 25.982395 3 1.045650 28.453574 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 -107.593620755392493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8806 % Double Excitation Contribution (+/-): 0.2200 % / 0.8994 % ||T1||/||T2|| : 9.3988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.979788 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.025964 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.048025 | | 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.022050 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023944 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.026616 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.022132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5483 % Double Excitation Contribution (+/-): 0.2012 % / 1.2505 % ||T1||/||T2|| : 8.2391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.975093 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.024155 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.044575 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.044574 | | 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.029865 | | 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.029603 | | 3 4 5 1 | 2 1 2 3 | 20 3 | (-) 1292 | 0.026096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024098 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3057 % Double Excitation Contribution (+/-): 0.2713 % / 1.4230 % ||T1||/||T2|| : 7.6172 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 | 10 | | 0.979719 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.029013 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.037545 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.038484 | | 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.031967 | | 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | 0.026429 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.032629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198298 Printed all double excitations greater than 0.026033 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= 0.954835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496197 13.502208 2 0.954847 25.982712 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -107.684423263378719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8848 % Double Excitation Contribution (+/-): 0.2192 % / 0.8961 % ||T1||/||T2|| : 9.4163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.979815 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.025893 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.047884 | | 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.022027 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023899 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.026525 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.022075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.021121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5542 % Double Excitation Contribution (+/-): 0.2002 % / 1.2455 % ||T1||/||T2|| : 8.2564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.975146 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.024069 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.044443 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.044434 | | 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.029792 | | 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.029547 | | 3 4 5 1 | 2 1 2 3 | 20 3 | (-) 1292 | 0.026032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198549 Printed all double excitations greater than 0.024048 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.496197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496289 13.504720 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 -108.142981050363787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9023 % Double Excitation Contribution (+/-): 0.2159 % / 0.8818 % ||T1||/||T2|| : 9.4923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.979930 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.025591 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.047265 | | 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.021914 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023716 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.026151 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.021800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198899 Printed all double excitations greater than 0.020954 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 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= 1.062602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5589582594 15.2100279538 2 0.9720034027 26.4495580445 3 1.0591724951 28.8215497093 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.080312144631918 @@ 7 2 -107.667267001320852 @@ 7 3 -107.580097908911512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5334 % Double Excitation Contribution : 5.4666 % ||T1||/||T2|| : 4.1585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.961618 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.136345 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.088866 | | 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.048291 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.050107 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.048251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194457 Printed all double excitations greater than 0.046762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3127 % Double Excitation Contribution : 5.6873 % ||T1||/||T2|| : 4.0722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.966527 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.087234 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.092318 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.062946 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.073527 | | 2 4 5 1 | 2 1 1 3 | 18 3 | 670 | 0.048323 | | 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.052953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.194229 Printed all double excitations greater than 0.047696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2043 % Double Excitation Contribution : 5.7957 % ||T1||/||T2|| : 4.0316 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 | 11 | | 0.966556 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.064819 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.063552 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.073490 | | 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.052151 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.059280 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.092384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.194118 Printed all double excitations greater than 0.048149 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= 1.059172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.558957 15.209999 2 0.972003 26.449541 3 1.059177 28.821665 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -107.580093685157394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5334 % Double Excitation Contribution : 5.4666 % ||T1||/||T2|| : 4.1585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.961618 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.136345 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.088866 | | 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.048291 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.050107 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.048251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194457 Printed all double excitations greater than 0.046762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3127 % Double Excitation Contribution : 5.6873 % ||T1||/||T2|| : 4.0722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.966527 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.087235 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.092319 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.062945 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.073525 | | 2 4 5 1 | 2 1 1 3 | 18 3 | 670 | 0.048324 | | 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.052952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.194229 Printed all double excitations greater than 0.047696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2051 % Double Excitation Contribution : 5.7949 % ||T1||/||T2|| : 4.0319 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 | 11 | | 0.966560 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.064815 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.063550 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.073482 | | 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.052147 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.059277 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.092374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.194119 Printed all double excitations greater than 0.048145 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= 0.972003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.558957 15.209991 2 0.972016 26.449891 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 -107.667254772251127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5564 % Double Excitation Contribution : 5.4436 % ||T1||/||T2|| : 4.1678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.961742 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.135964 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.088573 | | 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.048246 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.050006 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.048133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194480 Printed all double excitations greater than 0.046663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3384 % Double Excitation Contribution : 5.6616 % ||T1||/||T2|| : 4.0820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.966670 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.086959 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.091999 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.062815 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.073282 | | 2 4 5 1 | 2 1 1 3 | 18 3 | 670 | 0.048182 | | 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.052823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.194256 Printed all double excitations greater than 0.047588 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.558957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.558978 15.210567 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 -108.080292351430856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6499 % Double Excitation Contribution : 5.3501 % ||T1||/||T2|| : 4.2061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.962236 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.134379 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.087419 | | 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.048017 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.049653 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.047586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194576 Printed all double excitations greater than 0.046261 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 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= 1.048405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4961822278 13.5018052397 2 0.9548382258 25.9824698217 3 1.0456508654 28.4536074466 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.143088176196699 @@ 7 2 -107.684432178188572 @@ 7 3 -107.593619538674915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8806 % Double Excitation Contribution (+/-): 0.2200 % / 0.8994 % ||T1||/||T2|| : 9.3988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.979788 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.022050 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.025964 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.026616 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.048025 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023944 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.022132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5483 % Double Excitation Contribution (+/-): 0.2012 % / 1.2505 % ||T1||/||T2|| : 8.2391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.975092 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.024155 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.044575 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.044574 | | 2 4 5 1 | 2 1 1 3 | 18 3 | (-) 670 | 0.026096 | | 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.029865 | | 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.029603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024098 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3057 % Double Excitation Contribution (+/-): 0.2713 % / 1.4230 % ||T1||/||T2|| : 7.6171 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 | 11 | | 0.979718 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.029012 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.037545 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.038484 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | 0.026429 | | 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.031967 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.032629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198298 Printed all double excitations greater than 0.026033 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= 1.045651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496180 13.501748 2 0.954835 25.982395 3 1.045650 28.453574 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 -107.593620755392493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8806 % Double Excitation Contribution (+/-): 0.2200 % / 0.8994 % ||T1||/||T2|| : 9.3988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.979788 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.022050 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.025964 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.026616 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.048025 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023944 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.022132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5483 % Double Excitation Contribution (+/-): 0.2012 % / 1.2505 % ||T1||/||T2|| : 8.2391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.975093 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.024155 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.044575 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.044574 | | 2 4 5 1 | 2 1 1 3 | 18 3 | (-) 670 | 0.026096 | | 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.029865 | | 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.029603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024098 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3057 % Double Excitation Contribution (+/-): 0.2713 % / 1.4230 % ||T1||/||T2|| : 7.6172 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 | 11 | | 0.979719 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.029013 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.037545 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.038484 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | 0.026429 | | 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.031967 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.032629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198298 Printed all double excitations greater than 0.026033 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= 0.954835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496197 13.502208 2 0.954847 25.982712 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -107.684423263378719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8848 % Double Excitation Contribution (+/-): 0.2192 % / 0.8961 % ||T1||/||T2|| : 9.4163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.979815 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.022027 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.025893 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.026525 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.047884 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023899 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.022075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.021121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5542 % Double Excitation Contribution (+/-): 0.2002 % / 1.2455 % ||T1||/||T2|| : 8.2564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.975146 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.024069 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.044443 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.044434 | | 2 4 5 1 | 2 1 1 3 | 18 3 | (-) 670 | 0.026032 | | 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.029792 | | 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.029547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198549 Printed all double excitations greater than 0.024048 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.496197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.496289 13.504720 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 -108.142981050363787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9023 % Double Excitation Contribution (+/-): 0.2159 % / 0.8818 % ||T1||/||T2|| : 9.4923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.979930 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.021914 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.025591 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.026151 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.047265 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023716 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.021800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198899 Printed all double excitations greater than 0.020954 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 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= 1.292309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6948384280 18.9075154281 2 0.7004205457 19.0594125771 3 1.2023678903 32.7180946257 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.944431976029975 @@ 8 2 -107.938849858347012 @@ 8 3 -107.436902513691578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8406 % Double Excitation Contribution : 2.1594 % ||T1||/||T2|| : 6.7312 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 | 7 | | -0.690274 | | 7 2 | 1 1 | 4 | | 0.690274 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006521 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006521 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006255 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006095 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006255 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006095 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013389 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.010322 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.010798 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.017567 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013357 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.010497 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008524 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.007555 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.010366 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008524 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013389 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.010322 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.017567 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.010798 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013357 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.007555 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.010366 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.010497 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007025 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.009108 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007025 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.009108 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.006282 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.006282 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022358 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022358 | | 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.006139 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.012843 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.010937 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008336 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015851 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.009049 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.010027 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009285 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.008790 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008285 | | 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.006139 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015851 | | 6 4 1 2 | 2 1 2 1 | 5 7 | 431 | 0.006959 | | 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | -0.007988 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008449 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006455 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010806 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010806 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008449 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.019711 | | 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | 0.006408 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.019711 | | 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | -0.006408 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011120 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022358 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022358 | | 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.006139 | | 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.006139 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.012843 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.010937 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008336 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.009049 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.010027 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009285 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.008790 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008285 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015851 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015851 | | 7 1 1 2 | 2 1 2 1 | 5 7 | 791 | -0.006959 | | 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | 0.007988 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008449 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006455 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008449 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.019711 | | 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | 0.006408 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010806 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010806 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.019711 | | 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | 0.006408 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011120 | | 8 1 1 1 | 1 5 1 2 | 1 10 | 1126 | -0.006003 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013389 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.018931 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.008993 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013357 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.008291 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.023307 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015677 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.010322 | | 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | 0.007363 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.018429 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.014452 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.013531 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.010539 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.026386 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.015762 | | 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.010826 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.017394 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.010322 | | 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | -0.007363 | | 7 3 2 3 | 3 1 1 1 | 6 18 | 1219 | 0.006003 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.018931 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.008993 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.026386 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013389 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.015762 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.023307 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.018429 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.017394 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.013531 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.010539 | | 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.010826 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013357 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.014452 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.008291 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197829 Printed all double excitations greater than 0.005878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2319 % Double Excitation Contribution : 3.7681 % ||T1||/||T2|| : 5.0536 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 | 7 | | 0.686450 | | 7 2 | 1 1 | 4 | | 0.686450 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.081811 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.081811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196196 Printed all double excitations greater than 0.038823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0114 % Double Excitation Contribution : 99.9886 % ||T1||/||T2|| : 0.0107 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 | 7 | | -0.006393 | | 6 3 | 2 1 | 8 | | -0.004017 | | 7 2 | 1 1 | 4 | | 0.006393 | | 7 2 | 2 1 | 5 | | 0.004017 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.672940 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.672940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.002135 Printed all double excitations greater than 0.199989 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= 1.202368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.694939 18.910241 2 0.700609 19.064545 3 1.204647 32.780125 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= 1.204647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.694937 18.910185 2 0.700605 19.064430 3 1.204592 32.778624 Converged root to diff. 0.000055 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.434678106925432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8450 % Double Excitation Contribution : 2.1550 % ||T1||/||T2|| : 6.7382 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 | 7 | | -0.690293 | | 7 2 | 1 1 | 4 | | 0.690293 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006515 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006515 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006253 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006095 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006253 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006095 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013380 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.010315 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.010800 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.017564 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013352 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.010490 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008526 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.007551 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.010366 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008526 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013380 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.010315 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.017564 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.010800 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013352 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.007551 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.010366 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.010490 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007023 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.009109 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007023 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.009109 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.006276 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.006276 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022344 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022344 | | 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.006139 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.012820 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.010929 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008335 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015843 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.009031 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.010016 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009280 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.008771 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008282 | | 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.006139 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015843 | | 6 4 1 2 | 2 1 2 1 | 5 7 | 431 | 0.006936 | | 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | -0.007974 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008445 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006450 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010804 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010804 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008445 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.019703 | | 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | 0.006406 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.019703 | | 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | -0.006406 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011120 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022344 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022344 | | 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.006139 | | 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.006139 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.012820 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.010929 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008335 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.009031 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.010016 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009280 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.008771 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008282 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015843 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015843 | | 7 1 1 2 | 2 1 2 1 | 5 7 | 791 | -0.006936 | | 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | 0.007974 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008445 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006450 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008445 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.019703 | | 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | 0.006406 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010804 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010804 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.019703 | | 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | 0.006406 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011120 | | 8 1 1 1 | 1 5 1 2 | 1 10 | 1126 | -0.005997 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013380 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.018869 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009001 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013352 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.008273 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.023236 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015658 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.010315 | | 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | 0.007363 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.018376 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.014428 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.013508 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.010532 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.026318 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.015765 | | 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.010820 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.017368 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.010315 | | 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | -0.007363 | | 7 3 2 3 | 3 1 1 1 | 6 18 | 1219 | 0.005997 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.018869 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009001 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.026318 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013380 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.015765 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.023236 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.018376 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.017368 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.013508 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.010532 | | 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.010820 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013352 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.014428 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.008273 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197833 Printed all double excitations greater than 0.005872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2550 % Double Excitation Contribution : 3.7450 % ||T1||/||T2|| : 5.0697 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 | 7 | | 0.686531 | | 7 2 | 1 1 | 4 | | 0.686531 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.081278 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.081278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196219 Printed all double excitations greater than 0.038704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0115 % Double Excitation Contribution : 99.9885 % ||T1||/||T2|| : 0.0107 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 | 7 | | -0.006257 | | 6 3 | 2 1 | 8 | | -0.004303 | | 7 2 | 1 1 | 4 | | 0.006257 | | 7 2 | 2 1 | 5 | | 0.004303 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.672752 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.672752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.002148 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= 0.700605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.695426 18.923518 2 0.701469 19.087933 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= 0.701469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.695426 18.923500 2 0.701468 19.087902 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 -107.937802893519475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8665 % Double Excitation Contribution : 2.1335 % ||T1||/||T2|| : 6.7728 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 | 7 | | -0.690363 | | 7 2 | 1 1 | 4 | | 0.690363 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006485 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006485 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006244 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006098 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006244 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006098 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013341 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.010272 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.010815 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.017553 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013321 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.010474 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008535 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.007549 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.010366 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008535 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013341 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.010272 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.017553 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.010815 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013321 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.007549 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.010366 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.010474 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007014 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.009117 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007014 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.009117 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.006237 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.006237 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022295 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022295 | | 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.006137 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.012699 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.010882 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008325 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015802 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.008937 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009983 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009262 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.008675 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008279 | | 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.006137 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015802 | | 6 4 1 2 | 2 1 2 1 | 5 7 | 431 | 0.006840 | | 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | -0.007855 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008428 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006423 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010797 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010797 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008428 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.019666 | | 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | 0.006398 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.019666 | | 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | -0.006398 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011114 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022295 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022295 | | 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.006137 | | 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.006137 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.012699 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.010882 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008325 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.008937 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009983 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009262 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.008675 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008279 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015802 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015802 | | 7 1 1 2 | 2 1 2 1 | 5 7 | 791 | -0.006840 | | 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | 0.007855 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008428 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006423 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008428 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.019666 | | 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | 0.006398 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010797 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010797 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.019666 | | 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | 0.006398 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011114 | | 8 1 1 1 | 1 5 1 2 | 1 10 | 1126 | -0.005963 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013341 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.018544 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009045 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013321 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.008229 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.022808 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015588 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.010272 | | 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | 0.007360 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.018061 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.014357 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.013425 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.010512 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.025959 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.015783 | | 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.010790 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.017283 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.010272 | | 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | -0.007360 | | 7 3 2 3 | 3 1 1 1 | 6 18 | 1219 | 0.005963 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.018544 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009045 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.025959 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013341 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.015783 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.022808 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.018061 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.017283 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.013425 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.010512 | | 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.010790 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013321 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.014357 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.008229 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197855 Printed all double excitations greater than 0.005843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3563 % Double Excitation Contribution : 3.6437 % ||T1||/||T2|| : 5.1424 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 | 7 | | 0.686891 | | 7 2 | 1 1 | 4 | | 0.686891 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.078934 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.078934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.196323 Printed all double excitations greater than 0.038177 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.695426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.695430 18.923621 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 -107.943840122025208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8665 % Double Excitation Contribution : 2.1335 % ||T1||/||T2|| : 6.7728 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 | 7 | | -0.690363 | | 7 2 | 1 1 | 4 | | 0.690363 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006485 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006485 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006244 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006098 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006244 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006098 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013341 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.010272 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.010815 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.017553 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013321 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.010474 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008535 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.007549 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.010366 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008535 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013341 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.010272 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.017553 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.010815 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013321 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.007549 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.010366 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.010474 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007014 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.009117 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007014 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.009117 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.006237 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.006237 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022295 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022295 | | 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.006137 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.012699 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.010882 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008325 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015802 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.008937 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009983 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009262 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.008675 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008279 | | 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.006137 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015802 | | 6 4 1 2 | 2 1 2 1 | 5 7 | 431 | 0.006840 | | 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | -0.007855 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008428 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006423 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010797 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010797 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008428 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.019666 | | 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | 0.006398 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.019666 | | 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | -0.006398 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011114 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022295 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022295 | | 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.006137 | | 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.006137 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.012699 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.010882 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008325 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.008937 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009983 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009262 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.008675 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008279 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015802 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015802 | | 7 1 1 2 | 2 1 2 1 | 5 7 | 791 | -0.006840 | | 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | 0.007855 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008428 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006423 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008428 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.019666 | | 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | 0.006398 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010797 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010797 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.019666 | | 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | 0.006398 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011114 | | 8 1 1 1 | 1 5 1 2 | 1 10 | 1126 | -0.005963 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013341 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.018544 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009045 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013321 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.008229 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.022808 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015588 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.010272 | | 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | 0.007360 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.018061 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.014357 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.013425 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.010512 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.025959 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.015783 | | 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.010790 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.017283 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.010272 | | 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | -0.007360 | | 7 3 2 3 | 3 1 1 1 | 6 18 | 1219 | 0.005963 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.018544 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009045 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.025959 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013341 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.015783 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.022808 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.018061 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.017283 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.013425 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.010512 | | 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.010790 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013321 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.014357 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.008229 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197855 Printed all double excitations greater than 0.005843 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 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= 1.116253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6576109886 17.8945052711 2 0.6860115301 18.6673233170 3 1.0425024420 28.3679344886 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.981659415442152 @@ 8 2 -107.953258873967002 @@ 8 3 -107.596767962046897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4110 % Double Excitation Contribution (+/-): 0.1130 % / 0.4759 % ||T1||/||T2|| : 12.9920 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 | 7 | | 0.692039 | | 7 2 | 1 1 | 4 | | 0.692039 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | 0.003411 | | 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | 0.003411 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003258 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003193 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003258 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003193 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004672 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005019 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.003346 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.006732 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003961 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.004933 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005030 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003961 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004672 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.008512 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.003346 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003439 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.006732 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005019 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.004111 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.004933 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003471 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005030 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.003727 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004758 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.003727 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004758 | | 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.003206 | | 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.003206 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011507 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003097 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006683 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006506 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.005347 | | 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.003324 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003463 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004185 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007974 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004667 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.005036 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004579 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.004314 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004291 | | 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003433 | | 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.003344 | | 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.003397 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.003145 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003433 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003555 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005466 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003898 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004280 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003968 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006930 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003353 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.006659 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.010266 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004099 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005380 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004029 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009593 | | 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003164 | | 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003239 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003447 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005237 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003097 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006683 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011507 | | 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003433 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006506 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.005347 | | 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.003324 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003463 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004185 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004667 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.005036 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004579 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.004314 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004291 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007974 | | 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.003344 | | 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.003397 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004280 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.003145 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003433 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003447 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.006659 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.010266 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004029 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009593 | | 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003164 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004099 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005380 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003555 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005466 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003968 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006930 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003898 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003353 | | 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003239 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005237 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004606 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006919 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.009119 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004415 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006667 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003923 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004152 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.006460 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.011049 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004983 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007977 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003129 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005150 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.003613 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.008596 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.004828 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006745 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005480 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004744 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.013351 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005860 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005411 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.008657 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003129 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005150 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.003613 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004744 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.008512 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.009119 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003439 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004415 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.013351 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004606 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006919 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005860 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.006460 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.011049 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.008596 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.004111 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.008657 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003471 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006745 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005480 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005411 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006667 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.004828 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003923 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004152 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004983 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.003070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8800 % Double Excitation Contribution (+/-): 0.1438 % / 0.9762 % ||T1||/||T2|| : 9.3961 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 | 7 | | -0.693488 | | 7 2 | 1 1 | 4 | | 0.693488 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.042128 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.042128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021166 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4540 % Double Excitation Contribution (+/-): 0.5243 % / 98.0217 % ||T1||/||T2|| : 0.1215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.087974 | | 8 1 | 1 3 | 3 | | -0.082170 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.680090 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.680090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.024116 Printed all double excitations greater than 0.198541 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= 1.042502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.657667 17.896028 2 0.686154 18.671193 3 1.043904 28.406063 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= 1.043904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.657666 17.896014 2 0.686152 18.671157 3 1.043878 28.405369 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 -107.595392272083245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4121 % Double Excitation Contribution (+/-): 0.1128 % / 0.4752 % ||T1||/||T2|| : 13.0033 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 | 7 | | 0.692046 | | 7 2 | 1 1 | 4 | | 0.692046 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | 0.003409 | | 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | 0.003409 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003258 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003193 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003258 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003193 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004669 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005020 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.003345 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.006731 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003961 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.004931 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005029 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003961 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004669 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.008492 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.003345 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003436 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.006731 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005020 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.004105 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.004931 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003472 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005029 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.003727 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004758 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.003727 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004758 | | 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.003204 | | 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.003204 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011502 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003093 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006679 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006498 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.005344 | | 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.003321 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003462 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004185 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007971 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004663 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.005031 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004577 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.004307 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004290 | | 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003433 | | 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.003338 | | 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.003392 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.003143 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003433 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003555 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005465 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003898 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004278 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003966 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006927 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003352 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.006640 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.010252 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004093 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005377 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004027 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009590 | | 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003164 | | 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003239 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003445 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005237 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003093 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006679 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011502 | | 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003433 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006498 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.005344 | | 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.003321 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003462 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004185 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004663 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.005031 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004577 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.004307 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004290 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007971 | | 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.003338 | | 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.003392 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004278 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.003143 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003433 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003445 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.006640 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.010252 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004027 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009590 | | 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003164 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004093 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005377 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003555 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005465 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003966 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006927 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003898 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003352 | | 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003239 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005237 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004604 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006916 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.009098 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004416 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006665 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003918 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004146 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.006440 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.011027 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004979 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007971 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003129 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005148 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.003613 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.008582 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.004822 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006738 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005477 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004736 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.013327 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005861 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005410 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.008649 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003129 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005148 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.003613 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004736 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.008492 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.009098 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003436 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004416 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.013327 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004604 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006916 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005861 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.006440 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.011027 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.008582 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.004105 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.008649 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003472 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006738 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005477 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005410 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006665 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.004822 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003918 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004146 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004979 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199411 Printed all double excitations greater than 0.003067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8852 % Double Excitation Contribution (+/-): 0.1434 % / 0.9714 % ||T1||/||T2|| : 9.4182 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 | 7 | | -0.693506 | | 7 2 | 1 1 | 4 | | 0.693506 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.041914 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.041914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.021117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4608 % Double Excitation Contribution (+/-): 0.5232 % / 98.0160 % ||T1||/||T2|| : 0.1218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.088230 | | 8 1 | 1 3 | 3 | | -0.082302 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.680028 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.680028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.024173 Printed all double excitations greater than 0.198534 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= 0.686152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.657913 17.902733 2 0.686755 18.687558 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= 0.686755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.657913 17.902728 2 0.686755 18.687546 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 -107.952515693361292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4167 % Double Excitation Contribution (+/-): 0.1116 % / 0.4717 % ||T1||/||T2|| : 13.0553 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 | 7 | | 0.692057 | | 7 2 | 1 1 | 4 | | 0.692057 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | 0.003400 | | 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | 0.003400 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003255 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003194 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003255 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003194 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004662 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005022 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.003342 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.006726 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003964 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.004922 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005028 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003964 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004662 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.008403 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.003342 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003419 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.006726 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005022 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.004083 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.004922 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003472 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005028 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.003722 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004760 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.003722 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004760 | | 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.003192 | | 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.003192 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011481 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003076 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006667 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006460 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.005329 | | 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.003306 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003460 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004183 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007956 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004638 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.005023 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004571 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.004277 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004289 | | 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003429 | | 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.003308 | | 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.003360 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.003135 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003436 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003554 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005461 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003897 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004271 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003959 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006911 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003348 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.006552 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.010172 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004069 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005359 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004023 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009574 | | 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003159 | | 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003239 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003443 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005234 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003076 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006667 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011481 | | 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003429 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006460 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.005329 | | 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.003306 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003460 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004183 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004638 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.005023 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004571 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.004277 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004289 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007956 | | 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.003308 | | 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.003360 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004271 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.003135 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003436 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003443 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.006552 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.010172 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004023 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009574 | | 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003159 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004069 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005359 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003554 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005461 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003959 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006911 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003897 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003348 | | 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003239 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005234 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004600 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006902 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.008998 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004425 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006654 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003900 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004129 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.006338 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.010901 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004960 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007947 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003128 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005133 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.003613 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.008495 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.004803 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006707 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005473 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004706 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.013213 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005867 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005401 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.008619 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003128 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005133 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.003613 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004706 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.008403 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.008998 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003419 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004425 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.013213 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004600 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006902 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005867 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.006338 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.010901 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.008495 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.004083 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.008619 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003472 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006707 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005473 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005401 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006654 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.004803 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003900 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004129 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004960 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.003055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9066 % Double Excitation Contribution (+/-): 0.1419 % / 0.9514 % ||T1||/||T2|| : 9.5110 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 | 7 | | -0.693579 | | 7 2 | 1 1 | 4 | | 0.693579 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.041048 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.041048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020913 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.657913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.657923 17.902984 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 -107.981347816978996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4167 % Double Excitation Contribution (+/-): 0.1116 % / 0.4717 % ||T1||/||T2|| : 13.0553 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 | 7 | | 0.692057 | | 7 2 | 1 1 | 4 | | 0.692057 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | 0.003400 | | 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | 0.003400 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003255 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003194 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003255 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003194 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004662 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005022 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.003342 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.006726 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003964 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.004922 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005028 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003964 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004662 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.008403 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.003342 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003419 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.006726 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005022 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.004083 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.004922 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003472 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005028 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.003722 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004760 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.003722 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004760 | | 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.003192 | | 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.003192 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011481 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003076 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006667 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006460 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.005329 | | 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.003306 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003460 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004183 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007956 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004638 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.005023 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004571 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.004277 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004289 | | 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003429 | | 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.003308 | | 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.003360 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.003135 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003436 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003554 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005461 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003897 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004271 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003959 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006911 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003348 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.006552 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.010172 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004069 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005359 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004023 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009574 | | 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003159 | | 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003239 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003443 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005234 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003076 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006667 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011481 | | 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003429 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006460 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.005329 | | 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.003306 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003460 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004183 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004638 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.005023 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004571 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.004277 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004289 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007956 | | 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.003308 | | 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.003360 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004271 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.003135 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003436 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003443 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.006552 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.010172 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004023 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009574 | | 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003159 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004069 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005359 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003554 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005461 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003959 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006911 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003897 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003348 | | 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003239 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005234 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004600 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006902 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.008998 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004425 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006654 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003900 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004129 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.006338 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.010901 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004960 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007947 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003128 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005133 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.003613 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.008495 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.004803 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006707 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005473 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004706 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.013213 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005867 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005401 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.008619 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003128 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005133 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.003613 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004706 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.008403 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.008998 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003419 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004425 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.013213 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004600 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006902 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005867 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.006338 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.010901 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.008495 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.004083 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.008619 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003472 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006707 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005473 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005401 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006654 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.004803 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003900 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004129 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004960 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.003055 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.3737804655 Total MP2 energy: -108.6196585002 Total CC2 energy: -108.6206886886 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9233591 | 25.12588 | 202653.885 | 97.14 | | ^1Ag | 2 | 0.9798125 | 26.66205 | 215043.988 | 96.03 | | ^1Ag | 3 | 1.1026623 | 30.00497 | 242006.405 | 96.43 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8281309 | 22.53459 | 181753.712 | 99.53 | | ^3Ag | 2 | 0.9598510 | 26.11887 | 210662.943 | 98.73 | | ^3Ag | 3 | 1.0145056 | 27.60610 | 222658.239 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6365834 | 17.32231 | 139713.901 | 96.58 | | ^1B3u | 2 | 0.9528592 | 25.92862 | 209128.414 | 97.10 | | ^1B3u | 3 | 1.1428378 | 31.09820 | 250823.899 | 97.75 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5288504 | 14.39075 | 116069.252 | 99.25 | | ^3B3u | 2 | 0.9245841 | 25.15921 | 202922.748 | 99.16 | | ^3B3u | 3 | 1.1160023 | 30.36797 | 244934.189 | 99.42 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6365834 | 17.32231 | 139713.901 | 96.58 | | ^1B2u | 2 | 0.9528592 | 25.92862 | 209128.414 | 97.10 | | ^1B2u | 3 | 1.1428378 | 31.09820 | 250823.899 | 97.75 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5288504 | 14.39075 | 116069.252 | 99.25 | | ^3B2u | 2 | 0.9245841 | 25.15921 | 202922.748 | 99.16 | | ^3B2u | 3 | 1.1160023 | 30.36797 | 244934.189 | 99.42 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1109151 | 30.22954 | 243817.676 | 98.10 | | ^1B1g | 2 | 1.1145937 | 30.32964 | 244625.041 | 98.21 | | ^1B1g | 3 | 1.7894650 | 48.69382 | 392742.157 | 93.56 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0868820 | 29.57556 | 238543.023 | 99.50 | | ^3B1g | 2 | 1.1156421 | 30.35816 | 244855.126 | 99.44 | | ^3B1g | 3 | 1.7766326 | 48.34463 | 389925.776 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7107484 | 19.34045 | 155991.233 | 98.20 | | ^1B1u | 2 | 0.8528329 | 23.20676 | 187175.181 | 97.43 | | ^1B1u | 3 | 0.8957521 | 24.37466 | 196594.871 | 96.99 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6194072 | 16.85493 | 135944.160 | 99.61 | | ^3B1u | 2 | 0.6619016 | 18.01126 | 145270.612 | 99.58 | | ^3B1u | 3 | 0.8138365 | 22.14562 | 178616.456 | 99.36 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5627323 | 15.31273 | 123505.474 | 96.92 | | ^1B2g | 2 | 0.9774425 | 26.59756 | 214523.835 | 97.03 | | ^1B2g | 3 | 1.0722732 | 29.17804 | 235336.753 | 97.03 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4984046 | 13.56228 | 109387.170 | 99.26 | | ^3B2g | 2 | 0.9605766 | 26.13862 | 210822.188 | 99.17 | | ^3B2g | 3 | 1.0573583 | 28.77218 | 232063.320 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5627323 | 15.31273 | 123505.474 | 96.92 | | ^1B3g | 2 | 0.9774425 | 26.59756 | 214523.835 | 97.03 | | ^1B3g | 3 | 1.0722732 | 29.17804 | 235336.753 | 97.03 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4984046 | 13.56228 | 109387.170 | 99.26 | | ^3B3g | 2 | 0.9605766 | 26.13862 | 210822.188 | 99.17 | | ^3B3g | 3 | 1.0573583 | 28.77218 | 232063.320 | 99.10 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6994964 | 19.03426 | 153521.703 | 98.54 | | ^1Au | 2 | 0.7107488 | 19.34046 | 155991.338 | 98.20 | | ^1Au | 3 | 1.4631333 | 39.81388 | 321120.644 | 96.44 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6619022 | 18.01127 | 145270.732 | 99.58 | | ^3Au | 2 | 0.6975436 | 18.98113 | 153093.130 | 99.44 | | ^3Au | 3 | 1.4375928 | 39.11889 | 315515.141 | 99.00 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.6973296378 2 ^1Ag -107.6408761761 3 ^1Ag -107.5180263622 1 ^3Ag -107.7925578345 2 ^3Ag -107.6608376864 3 ^3Ag -107.6061830955 1 ^1B3u -107.9841053124 2 ^1B3u -107.6678295140 3 ^1B3u -107.4778509030 1 ^3B3u -108.0918382569 2 ^3B3u -107.6961046099 3 ^3B3u -107.5046863972 1 ^1B2u -107.9841053124 2 ^1B2u -107.6678295140 3 ^1B2u -107.4778509030 1 ^3B2u -108.0918382569 2 ^3B2u -107.6961046099 3 ^3B2u -107.5046863972 1 ^1B1g -107.5097736061 2 ^1B1g -107.5060949789 3 ^1B1g -106.8312237372 1 ^3B1g -107.5338066933 2 ^3B1g -107.5050466361 3 ^3B1g -106.8440561110 1 ^1B1u -107.9099403292 2 ^1B1u -107.7678558031 3 ^1B1u -107.7249365404 1 ^3B1u -108.0012815152 2 ^3B1u -107.9587870712 3 ^3B1u -107.8068522275 1 ^1B2g -108.0579563387 2 ^1B2g -107.6432461673 3 ^1B2g -107.5484155347 1 ^3B2g -108.1222840634 2 ^3B2g -107.6601121136 3 ^3B2g -107.5633303929 1 ^1B3g -108.0579563387 2 ^1B3g -107.6432461673 3 ^1B3g -107.5484155347 1 ^3B3g -108.1222840634 2 ^3B3g -107.6601121136 3 ^3B3g -107.5633303929 1 ^1Au -107.9211923327 2 ^1Au -107.9099398497 3 ^1Au -107.1575553623 1 ^3Au -107.9587865249 2 ^3Au -107.9231450562 3 ^3Au -107.1830959174 Total SCF energy: -108.3737804655 Total RSTAR energy: -108.6206886886 Total CCSD energy: -108.6334584322 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9165840 | 24.94152 | 201166.939 | 95.35 | | ^1Ag | 2 | 0.9778384 | 26.60834 | 214610.721 | 94.61 | | ^1Ag | 3 | 1.0936682 | 29.76022 | 240032.415 | 94.29 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8252044 | 22.45495 | 181111.432 | 99.28 | | ^3Ag | 2 | 0.9577658 | 26.06213 | 210205.284 | 98.55 | | ^3Ag | 3 | 1.0137992 | 27.58688 | 222503.214 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6283630 | 17.09863 | 137909.740 | 94.16 | | ^1B3u | 2 | 0.9455856 | 25.73069 | 207532.046 | 95.48 | | ^1B3u | 3 | 1.1337211 | 30.85012 | 248823.021 | 96.22 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5258211 | 14.30832 | 115404.388 | 98.96 | | ^3B3u | 2 | 0.9179795 | 24.97949 | 201473.202 | 98.80 | | ^3B3u | 3 | 1.1079365 | 30.14849 | 243163.957 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6283630 | 17.09863 | 137909.740 | 94.16 | | ^1B2u | 2 | 0.9455856 | 25.73069 | 207532.046 | 95.48 | | ^1B2u | 3 | 1.1337211 | 30.85012 | 248823.021 | 96.22 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5258211 | 14.30832 | 115404.388 | 98.96 | | ^3B2u | 2 | 0.9179795 | 24.97949 | 201473.202 | 98.80 | | ^3B2u | 3 | 1.1079365 | 30.14849 | 243163.957 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0986607 | 29.89608 | 241128.141 | 96.42 | | ^1B1g | 2 | 1.1016844 | 29.97836 | 241791.784 | 96.47 | | ^1B1g | 3 | 1.1149319 | 30.33884 | 244699.260 | 0.57 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0759446 | 29.27794 | 236142.532 | 99.09 | | ^3B1g | 2 | 1.0864595 | 29.56407 | 238450.307 | 0.55 | | ^3B1g | 3 | 1.1025142 | 30.00094 | 241973.885 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7042331 | 19.16316 | 154561.291 | 96.85 | | ^1B1u | 2 | 0.8493905 | 23.11309 | 186419.659 | 96.17 | | ^1B1u | 3 | 0.8928282 | 24.29509 | 195953.132 | 95.72 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6141080 | 16.71073 | 134781.119 | 99.49 | | ^3B1u | 2 | 0.6586615 | 17.92309 | 144559.486 | 99.46 | | ^3B1u | 3 | 0.8104518 | 22.05351 | 177873.603 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5586875 | 15.20266 | 122617.733 | 95.38 | | ^1B2g | 2 | 0.9715734 | 26.43786 | 213235.710 | 95.22 | | ^1B2g | 3 | 1.0626018 | 28.91487 | 233214.135 | 95.21 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4961995 | 13.50228 | 108903.201 | 99.03 | | ^3B2g | 2 | 0.9544490 | 25.97188 | 209477.348 | 98.76 | | ^3B2g | 3 | 1.0484048 | 28.52854 | 230098.246 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5586875 | 15.20266 | 122617.733 | 95.38 | | ^1B3g | 2 | 0.9715734 | 26.43786 | 213235.710 | 95.22 | | ^1B3g | 3 | 1.0626018 | 28.91487 | 233214.135 | 95.21 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4961995 | 13.50228 | 108903.201 | 99.03 | | ^3B3g | 2 | 0.9544490 | 25.97188 | 209477.348 | 98.76 | | ^3B3g | 3 | 1.0484048 | 28.52854 | 230098.246 | 98.63 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6970018 | 18.96638 | 152974.208 | 98.01 | | ^1Au | 2 | 0.7042331 | 19.16316 | 154561.291 | 96.85 | | ^1Au | 3 | 1.2923087 | 35.16551 | 283628.981 | 0.07 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6586615 | 17.92309 | 144559.492 | 99.46 | | ^3Au | 2 | 0.6897331 | 18.76859 | 151378.910 | 99.07 | | ^3Au | 3 | 1.1162532 | 30.37479 | 244989.255 | 1.89 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.7168744081 2 ^1Ag -107.6556200312 3 ^1Ag -107.5397902681 1 ^3Ag -107.8082540243 2 ^3Ag -107.6756926790 3 ^3Ag -107.6196591861 1 ^1B3u -108.0050954160 2 ^1B3u -107.6878728471 3 ^1B3u -107.4997373215 1 ^3B3u -108.1076373468 2 ^3B3u -107.7154789699 3 ^3B3u -107.5255219126 1 ^1B2u -108.0050954160 2 ^1B2u -107.6878728471 3 ^1B2u -107.4997373215 1 ^3B2u -108.1076373468 2 ^3B2u -107.7154789699 3 ^3B2u -107.5255219126 1 ^1B1g -107.5347977713 2 ^1B1g -107.5317739937 3 ^1B1g -107.5185265578 1 ^3B1g -107.5575138781 2 ^3B1g -107.5469988827 3 ^3B1g -107.5309442815 1 ^1B1u -107.9292253677 2 ^1B1u -107.7840679595 3 ^1B1u -107.7406302588 1 ^3B1u -108.0193504616 2 ^3B1u -107.9747969447 3 ^3B1u -107.8230066563 1 ^1B2g -108.0747709280 2 ^1B2g -107.6618850415 3 ^1B2g -107.5708566373 1 ^3B2g -108.1372589335 2 ^3B2g -107.6790093960 3 ^3B2g -107.5850536736 1 ^1B3g -108.0747709280 2 ^1B3g -107.6618850415 3 ^1B3g -107.5708566373 1 ^3B3g -108.1372589335 2 ^3B3g -107.6790093960 3 ^3B3g -107.5850536736 1 ^1Au -107.9364566510 2 ^1Au -107.9292253674 3 ^1Au -107.3411496955 1 ^3Au -107.9747969160 2 ^3Au -107.9437253612 3 ^3Au -107.5172052432 Total SCF energy: -108.3737804655 Total RSTAR energy: -108.6334584322 Total CC3 energy: -108.6392704040 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9162921 | 24.93358 | 201102.876 | 94.41 | | ^1Ag | 2 | 0.9779045 | 26.61014 | 214625.234 | 93.11 | | ^1Ag | 3 | 1.0719151 | 29.16829 | 235258.160 | 11.21 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8252182 | 22.45533 | 181114.466 | 99.18 | | ^3Ag | 2 | 0.9586067 | 26.08502 | 210389.854 | 98.24 | | ^3Ag | 3 | 1.0128489 | 27.56102 | 222294.648 | 98.06 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6278595 | 17.08493 | 137799.241 | 93.08 | | ^1B3u | 2 | 0.9455238 | 25.72901 | 207518.489 | 94.62 | | ^1B3u | 3 | 1.1300177 | 30.74934 | 248010.205 | 95.40 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5263545 | 14.32284 | 115521.468 | 98.81 | | ^3B3u | 2 | 0.9182439 | 24.98669 | 201531.242 | 98.60 | | ^3B3u | 3 | 1.1048691 | 30.06502 | 242490.727 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6278595 | 17.08493 | 137799.241 | 93.08 | | ^1B2u | 2 | 0.9455238 | 25.72901 | 207518.489 | 94.62 | | ^1B2u | 3 | 1.1300177 | 30.74934 | 248010.205 | 95.40 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5263545 | 14.32284 | 115521.468 | 98.81 | | ^3B2u | 2 | 0.9182439 | 24.98669 | 201531.242 | 98.60 | | ^3B2u | 3 | 1.1048691 | 30.06502 | 242490.727 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0395110 | 28.28653 | 228146.294 | 0.38 | | ^1B1g | 2 | 1.0959479 | 29.82226 | 240532.752 | 96.01 | | ^1B1g | 3 | 1.0989434 | 29.90377 | 241190.192 | 95.94 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0098278 | 27.47881 | 221631.574 | 0.02 | | ^3B1g | 2 | 1.0734542 | 29.21017 | 235595.965 | 98.95 | | ^3B1g | 3 | 1.0997149 | 29.92477 | 241359.527 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7014672 | 19.08789 | 153954.256 | 96.36 | | ^1B1u | 2 | 0.8459484 | 23.01943 | 185664.211 | 95.55 | | ^1B1u | 3 | 0.8891621 | 24.19533 | 195148.522 | 94.90 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6140018 | 16.70784 | 134757.818 | 99.45 | | ^3B1u | 2 | 0.6579337 | 17.90329 | 144399.760 | 99.42 | | ^3B1u | 3 | 0.8100024 | 22.04129 | 177774.978 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5589781 | 15.21057 | 122681.501 | 94.65 | | ^1B2g | 2 | 0.9720156 | 26.44989 | 213332.770 | 94.34 | | ^1B2g | 3 | 1.0591767 | 28.82166 | 232462.418 | 94.21 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4962894 | 13.50472 | 108922.922 | 98.90 | | ^3B2g | 2 | 0.9548471 | 25.98271 | 209564.722 | 98.55 | | ^3B2g | 3 | 1.0456496 | 28.45357 | 229493.569 | 98.31 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5589781 | 15.21057 | 122681.501 | 94.65 | | ^1B3g | 2 | 0.9720156 | 26.44989 | 213332.770 | 94.34 | | ^1B3g | 3 | 1.0591767 | 28.82166 | 232462.418 | 94.21 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4962894 | 13.50472 | 108922.922 | 98.90 | | ^3B3g | 2 | 0.9548471 | 25.98271 | 209564.722 | 98.55 | | ^3B3g | 3 | 1.0456496 | 28.45357 | 229493.569 | 98.31 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6954303 | 18.92362 | 152629.303 | 97.87 | | ^1Au | 2 | 0.7014675 | 19.08790 | 153954.322 | 96.36 | | ^1Au | 3 | 1.2045923 | 32.77862 | 264377.448 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6579226 | 17.90298 | 144397.316 | 99.42 | | ^3Au | 2 | 0.6867547 | 18.68755 | 150725.236 | 98.91 | | ^3Au | 3 | 1.0438781 | 28.40537 | 229104.766 | 1.46 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.7229782701 2 ^1Ag -107.6613658749 3 ^1Ag -107.5673553484 1 ^3Ag -107.8140521682 2 ^3Ag -107.6806636863 3 ^3Ag -107.6264214544 1 ^1B3u -108.0114108571 2 ^1B3u -107.6937465882 3 ^1B3u -107.5092527522 1 ^3B3u -108.1129158601 2 ^3B3u -107.7210264919 3 ^3B3u -107.5344013476 1 ^1B2u -108.0114108571 2 ^1B2u -107.6937465882 3 ^1B2u -107.5092527522 1 ^3B2u -108.1129158601 2 ^3B2u -107.7210264919 3 ^3B2u -107.5344013476 1 ^1B1g -107.5997593934 2 ^1B1g -107.5433225387 3 ^1B1g -107.5403270192 1 ^3B1g -107.6294426402 2 ^3B1g -107.5658161921 3 ^3B1g -107.5395554703 1 ^1B1u -107.9378031937 2 ^1B1u -107.7933220072 3 ^1B1u -107.7501083049 1 ^3B1u -108.0252686025 2 ^3B1u -107.9813366824 3 ^3B1u -107.8292679972 1 ^1B2g -108.0802923514 2 ^1B2g -107.6672547723 3 ^1B2g -107.5800936852 1 ^3B2g -108.1429810504 2 ^3B2g -107.6844232634 3 ^3B2g -107.5936207554 1 ^1B3g -108.0802923514 2 ^1B3g -107.6672547723 3 ^1B3g -107.5800936852 1 ^3B3g -108.1429810504 2 ^3B3g -107.6844232634 3 ^3B3g -107.5936207554 1 ^1Au -107.9438401220 2 ^1Au -107.9378028935 3 ^1Au -107.4346781069 1 ^3Au -107.9813478170 2 ^3Au -107.9525156934 3 ^3Au -107.5953922721 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1185.829 237.050 Date and time (Linux) : Wed Oct 9 08:29:49 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 19 minutes 46 seconds Total wall time used in DALTON: 3 minutes 57 seconds Date and time (Linux) : Wed Oct 9 08:29:49 2019 Host name : nazare079.cluster