************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 09:34:19 2019 Host name : nazare087.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 3.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 1.55000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.5500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.640449 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 18.841655 0.000000 1.000000 0.000000 IC 18.841655 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 26822.43 MHz ( 0.894700 cm-1) @ Nuclear repulsion energy : 15.806451612903 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N pz 13 - 14 6 N pz 19 - 20 7 N pz 25 - 26 8 N dxx 27 + 28 9 N dyy 33 + 34 10 N dzz 37 + 38 11 N dxx 39 + 40 12 N dyy 45 + 46 13 N dzz 49 + 50 14 N fxxz 55 - 56 15 N fyyz 65 - 66 16 N fzzz 69 - 70 Symmetry B3u( 2) 17 N px 9 + 10 18 N px 15 + 16 19 N px 21 + 22 20 N dxz 31 - 32 21 N dxz 43 - 44 22 N fxxx 51 + 52 23 N fxyy 57 + 58 24 N fxzz 61 + 62 Symmetry B2u( 3) 25 N py 11 + 12 26 N py 17 + 18 27 N py 23 + 24 28 N dyz 35 - 36 29 N dyz 47 - 48 30 N fxxy 53 + 54 31 N fyyy 63 + 64 32 N fyzz 67 + 68 Symmetry B1g( 4) 33 N dxy 29 + 30 34 N dxy 41 + 42 35 N fxyz 59 - 60 Symmetry B1u( 5) 36 N s 1 - 2 37 N s 3 - 4 38 N s 5 - 6 39 N s 7 - 8 40 N pz 13 + 14 41 N pz 19 + 20 42 N pz 25 + 26 43 N dxx 27 - 28 44 N dyy 33 - 34 45 N dzz 37 - 38 46 N dxx 39 - 40 47 N dyy 45 - 46 48 N dzz 49 - 50 49 N fxxz 55 + 56 50 N fyyz 65 + 66 51 N fzzz 69 + 70 Symmetry B2g( 6) 52 N px 9 - 10 53 N px 15 - 16 54 N px 21 - 22 55 N dxz 31 + 32 56 N dxz 43 + 44 57 N fxxx 51 - 52 58 N fxyy 57 - 58 59 N fxzz 61 - 62 Symmetry B3g( 7) 60 N py 11 - 12 61 N py 17 - 18 62 N py 23 - 24 63 N dyz 35 + 36 64 N dyz 47 + 48 65 N fxxy 53 - 54 66 N fyyy 63 - 64 67 N fyzz 67 - 68 Symmetry Au ( 8) 68 N dxy 29 - 30 69 N dxy 41 - 42 70 N fxyz 59 + 60 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 405067 ( 13.1% ) HERMIT - Megabytes written: 4.644 Time used in TWOINT is 0.38 seconds Total CPU time used in HERMIT: 0.41 seconds Total wall time used in HERMIT: 0.12 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 -15.669499 -1.164834 -0.542920 Huckel EHT eigenvalues for symmetry : 2 -0.574318 Huckel EHT eigenvalues for symmetry : 3 -0.574318 Huckel EHT eigenvalues for symmetry : 5 -15.670398 -0.873800 -0.356148 Huckel EHT eigenvalues for symmetry : 6 -0.443082 Huckel EHT eigenvalues for symmetry : 7 -0.443082 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:34:20 2019 Host name : nazare087.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -108.478560027 1.51D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010584 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.587197319 2.51D-01 -1.09D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012218 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.590969435 6.23D-02 -3.77D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012139 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.591388033 1.24D-02 -4.19D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011638 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.591406711 2.46D-03 -1.87D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011671 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.591407347 5.07D-04 -6.35D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011636 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.591407373 5.78D-05 -2.63D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011639 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.591407373 7.67D-06 -4.14D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011639 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.591407373 6.24D-07 -7.05D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.591407373264 6.24D-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 -15.80447175 -1.18271451 -0.55326846 0.38518510 0.60570989 1.11364015 1.56075526 1.79995089 2.70130322 3.79816121 3.97608440 4.71630811 5.28152789 5.91281938 8.09470488 11.60743962 2 B3u -0.45995448 0.57135284 1.09006461 2.54964637 3.86024970 4.14052673 4.84002636 5.45635493 3 B2u -0.45995448 0.57135284 1.09006461 2.54964637 3.86024970 4.14052673 4.84002636 5.45635493 4 B1g 1.11364015 3.97608440 4.71630811 5 B1u -15.80391512 -0.92095767 0.18337846 0.49314530 0.77991941 1.34324418 1.89352991 1.93096684 3.66165726 4.38725000 4.84378193 4.96039916 5.72312331 7.95143440 8.72632662 11.77021250 6 B2g -0.03052284 0.65173607 1.71514426 2.77258127 4.19946859 4.69517178 5.33740166 5.73929529 7 B3g -0.03052284 0.65173607 1.71514426 2.77258127 4.19946859 4.69517178 5.33740166 5.73929529 8 Au 1.34324418 4.38725000 4.84378193 E(LUMO) : -0.03052284 au (symmetry 7) - E(HOMO) : -0.45995448 au (symmetry 3) ------------------------------------------ gap : 0.42943164 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.162 0.033 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.591407373264 @ Nuclear repulsion: 15.806451612903 @ Electronic energy: -124.397858986168 @ Final gradient norm: 0.000000623841 Date and time (Linux) : Wed Oct 9 09:34:20 2019 Host name : nazare087.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7048 -0.0046 0.0023 0.0213 -0.0216 -0.0000 0.0403 2 N :s -0.0098 0.6583 0.1888 -0.2405 -0.0677 -0.0000 0.1400 3 N :s 0.0025 0.0067 -0.0013 -0.5759 -0.0843 0.0000 -0.3315 4 N :s 0.0005 -0.0648 0.0991 2.3165 0.1187 -0.0000 0.8417 5 N :pz -0.0029 -0.1130 0.6522 -0.0794 -0.0117 -0.0000 0.0371 6 N :pz 0.0021 -0.0083 -0.0048 -0.0733 1.1744 0.0000 0.7008 7 N :pz 0.0007 0.0184 -0.0201 0.1213 -1.0307 -0.0000 -0.5241 8 N :dxx 0.0008 -0.0006 0.0019 -0.0636 -0.0031 0.0080 -0.0428 9 N :dyy 0.0008 -0.0006 0.0019 -0.0636 -0.0031 -0.0080 -0.0428 10 N :dzz 0.0008 0.0038 -0.0053 -0.0631 -0.0124 0.0000 -0.0210 11 N :dxx 0.0014 -0.0015 -0.0006 -0.4154 -0.0445 -0.3397 -0.4805 12 N :dyy 0.0014 -0.0015 -0.0006 -0.4154 -0.0445 0.3397 -0.4805 13 N :dzz 0.0015 0.0108 -0.0208 -0.4283 -0.1136 0.0000 0.1557 14 N :fxxz 0.0000 0.0010 -0.0003 0.0053 -0.0753 0.0071 -0.0504 15 N :fyyz 0.0000 0.0010 -0.0003 0.0053 -0.0753 -0.0071 -0.0504 16 N :fzzz -0.0001 -0.0007 0.0012 0.0038 -0.0803 -0.0000 -0.0357 Orbital 8 9 10 11 12 13 1 N :s 0.5619 -0.0313 0.2471 0.0000 -0.0000 -0.0529 2 N :s 2.7782 -0.0327 0.7286 0.0000 -0.0000 -0.0878 3 N :s -0.9100 -0.0235 -0.3064 -0.0000 -0.0000 0.1950 4 N :s 0.8849 0.0510 -0.2001 -0.0000 0.0000 -0.1989 5 N :pz 0.0866 -3.1911 -0.1642 -0.0000 0.0000 0.6487 6 N :pz -0.3350 4.7546 1.2071 0.0000 0.0000 -3.0677 7 N :pz 0.0271 0.2639 -0.1414 -0.0000 0.0000 0.3245 8 N :dxx -0.1288 0.0049 -0.1287 -0.0271 -0.4100 -0.1996 9 N :dyy -0.1288 0.0049 -0.1287 0.0271 0.4100 -0.1996 10 N :dzz -0.1345 0.0042 0.1081 0.0000 0.0000 0.4205 11 N :dxx -0.7654 -0.0841 -0.0155 -0.0135 0.1945 0.2282 12 N :dyy -0.7654 -0.0841 -0.0155 0.0135 -0.1945 0.2282 13 N :dzz -0.7823 0.0543 -0.1566 -0.0000 -0.0000 -0.2052 14 N :fxxz 0.0339 -0.2957 0.0544 -0.3442 0.0320 0.3619 15 N :fyyz 0.0339 -0.2957 0.0544 0.3442 -0.0320 0.3619 16 N :fzzz 0.0109 -0.3347 -0.3188 -0.0000 -0.0000 0.4181 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6187 -0.1685 0.1926 -3.0921 0.3760 -0.0000 0.1259 2 N :px -0.0267 -1.1070 -0.0272 4.7510 -0.7011 0.0000 -0.4076 3 N :px 0.0546 0.8868 -0.0315 0.4072 -0.0125 0.0000 -0.0162 4 N :dxz -0.0057 -0.0013 0.0028 0.0003 -0.0728 -0.0000 0.8263 5 N :dxz -0.0303 0.0577 0.6077 0.0839 0.1044 0.0000 -0.3804 6 N :fxxx 0.0015 0.0775 0.0016 -0.3355 -0.0530 -0.1440 0.0383 7 N :fxyy 0.0015 0.0775 0.0016 -0.3355 -0.0530 0.4319 0.0383 8 N :fxzz 0.0047 0.0752 0.0011 -0.3079 0.4743 -0.0000 0.0689 Orbital 8 1 N :px -0.8547 2 N :px 4.8612 3 N :px -0.2461 4 N :dxz 0.0441 5 N :dxz 0.0161 6 N :fxxx -0.6892 7 N :fxyy -0.6892 8 N :fxzz -0.7009 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6187 -0.1685 0.1926 -3.0921 0.3760 0.0000 0.1259 2 N :py -0.0267 -1.1070 -0.0272 4.7510 -0.7011 0.0000 -0.4076 3 N :py 0.0546 0.8868 -0.0315 0.4072 -0.0125 0.0000 -0.0162 4 N :dyz -0.0057 -0.0013 0.0028 0.0003 -0.0728 -0.0000 0.8263 5 N :dyz -0.0303 0.0577 0.6077 0.0839 0.1044 0.0000 -0.3804 6 N :fxxy 0.0015 0.0775 0.0016 -0.3355 -0.0530 0.4319 0.0383 7 N :fyyy 0.0015 0.0775 0.0016 -0.3355 -0.0530 -0.1440 0.0383 8 N :fyzz 0.0047 0.0752 0.0011 -0.3079 0.4743 0.0000 0.0689 Orbital 8 1 N :py -0.8547 2 N :py 4.8612 3 N :py -0.2461 4 N :dyz 0.0441 5 N :dyz 0.0161 6 N :fxxy -0.6892 7 N :fyyy -0.6892 8 N :fyzz -0.7009 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0160 0.0541 0.8201 2 N :dxy 0.6794 0.0269 -0.3891 3 N :fxyz -0.0142 0.6884 -0.0640 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7046 0.0001 0.0140 0.0338 -0.1682 0.0000 0.4961 2 N :s -0.0110 0.7227 -0.2887 -0.0169 -0.7907 0.0000 2.4653 3 N :s 0.0030 0.0154 -0.0537 -0.4704 -0.6728 0.0000 -1.1155 4 N :s -0.0011 -0.0240 -0.3964 1.8239 6.3068 -0.0000 2.7604 5 N :pz -0.0040 0.1739 0.7022 -0.4262 0.1704 -0.0000 0.4657 6 N :pz 0.0048 -0.0124 -0.1205 -0.3333 0.5865 0.0000 -0.3305 7 N :pz 0.0021 -0.0164 0.6152 0.7393 -2.8445 0.0000 -0.6275 8 N :dxx 0.0008 0.0021 -0.0111 -0.0551 -0.0496 0.0047 -0.1485 9 N :dyy 0.0008 0.0021 -0.0111 -0.0551 -0.0496 -0.0047 -0.1485 10 N :dzz 0.0010 -0.0003 0.0017 -0.0446 -0.0775 0.0000 -0.1310 11 N :dxx 0.0018 0.0047 -0.0309 -0.3148 -0.5720 -0.3759 -0.9759 12 N :dyy 0.0018 0.0047 -0.0309 -0.3148 -0.5720 0.3759 -0.9759 13 N :dzz 0.0009 0.0015 -0.0372 -0.4623 -0.4670 -0.0000 -1.0247 14 N :fxxz -0.0003 0.0006 0.0083 0.0170 -0.0301 -0.0057 0.0223 15 N :fyyz -0.0003 0.0006 0.0083 0.0170 -0.0301 0.0057 0.0223 16 N :fzzz -0.0001 0.0007 0.0088 0.0297 -0.0367 -0.0000 0.0412 Orbital 8 9 10 11 12 1 N :s -0.1523 -0.0238 0.0000 -0.0000 -0.0583 2 N :s -0.4744 -0.2403 0.0000 -0.0000 -0.2540 3 N :s -0.3043 0.1262 -0.0000 0.0000 0.3024 4 N :s 4.5062 -0.2744 -0.0000 -0.0000 -2.1207 5 N :pz -0.8070 2.6664 0.0000 0.0000 0.0524 6 N :pz 0.6481 -4.1436 -0.0000 -0.0000 -0.4017 7 N :pz -2.1219 -0.6909 0.0000 0.0000 1.1159 8 N :dxx -0.0133 -0.0043 -0.1057 -0.4048 -0.2025 9 N :dyy -0.0133 -0.0043 0.1057 0.4048 -0.2025 10 N :dzz -0.0459 0.0349 -0.0000 0.0000 0.5383 11 N :dxx -0.5985 0.0986 0.0288 0.2329 0.4119 12 N :dyy -0.5985 0.0986 -0.0288 -0.2329 0.4119 13 N :dzz 0.5560 0.6163 0.0000 0.0000 -0.2842 14 N :fxxz -0.0422 0.0811 0.3485 -0.1039 0.1057 15 N :fyyz -0.0422 0.0811 -0.3485 0.1039 0.1057 16 N :fzzz -0.0576 0.2912 -0.0000 0.0000 0.0653 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.7035 -0.1747 -0.2372 -3.1920 -0.0000 -0.2208 -0.0495 2 N :px -0.0861 -1.1080 0.3938 4.9277 0.0000 0.0120 1.4239 3 N :px 0.1794 1.3199 -0.4417 0.2136 0.0000 -0.0092 -0.4206 4 N :dxz 0.0032 0.0093 -0.0084 0.0062 -0.0000 -0.6275 -0.5770 5 N :dxz 0.0114 -0.0102 0.9727 -0.0963 0.0000 0.2939 0.6565 6 N :fxxx 0.0065 0.0740 -0.0291 -0.3184 -0.1447 -0.0370 -0.1454 7 N :fxyy 0.0065 0.0740 -0.0291 -0.3184 0.4342 -0.0370 -0.1454 8 N :fxzz 0.0046 0.0774 -0.0092 -0.3654 -0.0000 0.3295 -0.5946 Orbital 8 1 N :px -1.3723 2 N :px 5.6094 3 N :px -0.2201 4 N :dxz 0.1797 5 N :dxz -0.3405 6 N :fxxx -0.7755 7 N :fxyy -0.7755 8 N :fxzz -0.4948 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.7035 -0.1747 -0.2372 -3.1920 -0.0000 -0.2208 -0.0495 2 N :py -0.0861 -1.1080 0.3938 4.9277 -0.0000 0.0120 1.4239 3 N :py 0.1794 1.3199 -0.4417 0.2136 -0.0000 -0.0092 -0.4206 4 N :dyz 0.0032 0.0093 -0.0084 0.0062 -0.0000 -0.6275 -0.5770 5 N :dyz 0.0114 -0.0102 0.9727 -0.0963 0.0000 0.2939 0.6565 6 N :fxxy 0.0065 0.0740 -0.0291 -0.3184 0.4342 -0.0370 -0.1454 7 N :fyyy 0.0065 0.0740 -0.0291 -0.3184 -0.1447 -0.0370 -0.1454 8 N :fyzz 0.0046 0.0774 -0.0092 -0.3654 0.0000 0.3295 -0.5946 Orbital 8 1 N :py -1.3723 2 N :py 5.6094 3 N :py -0.2201 4 N :dyz 0.1797 5 N :dyz -0.3405 6 N :fxxy -0.7755 7 N :fyyy -0.7755 8 N :fyzz -0.4948 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0093 -0.2114 0.8096 2 N :dxy 0.7518 0.0577 -0.4659 3 N :fxyz 0.0115 0.6970 0.2078 Total CPU time used in SIRIUS : 0.20 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 09:34:20 2019 Host name : nazare087.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.8045 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.8039 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster MP2 energy : -109.2112199819968481 Iter. 1: Coupled cluster CC2 energy : -109.2077979798633436 Iter. 2: Coupled cluster CC2 energy : -109.2489282486838249 Iter. 3: Coupled cluster CC2 energy : -109.2631056857524641 Iter. 4: Coupled cluster CC2 energy : -109.2636201785127241 Iter. 5: Coupled cluster CC2 energy : -109.2637710099624684 Iter. 6: Coupled cluster CC2 energy : -109.2637585152741337 Iter. 7: Coupled cluster CC2 energy : -109.2637689441264968 Iter. 8: Coupled cluster CC2 energy : -109.2637722738588337 Iter. 9: Coupled cluster CC2 energy : -109.2637708892081747 Iter. 10: Coupled cluster CC2 energy : -109.2637712664293588 Iter. 11: Coupled cluster CC2 energy : -109.2637711076453684 Iter. 12: Coupled cluster CC2 energy : -109.2637711119811854 CC2 energy converged to within 0.10D-07 is -109.263771111981 Final 2-norm of the CC vector function: 1.77624338D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5914073733 Total MP2 energy: -109.2112199820 Total CC2 energy: -109.2637711120 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** 2 6.99102177D-01 8.18391786D-03 *** CCRED WARNING **** COMPLEX VALUE. 3 6.99102177D-01-8.18391786D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.62187373 2 0.69910218 3 0.69910218 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.00818392 3 -0.00818392 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6055609540 16.4781517810 2 0.6272203884 17.0675349720 3 0.6922861299 18.8380638644 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.658210158011229 @@ 1 2 -108.636550723622193 @@ 1 3 -108.571484982062415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4542 % Double Excitation Contribution : 17.5458 % ||T1||/||T2|| : 2.1678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.889747 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | 3349 | -0.086385 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 3363 | -0.114073 | | 6 5 2 1 | 1 1 1 1 | 29 1 | 3650 | -0.122788 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.197479 | | 7 5 3 1 | 1 1 1 1 | 37 1 | 3910 | -0.122792 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.197478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.181609 Printed all double excitations greater than 0.083775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5575 % Double Excitation Contribution : 9.4425 % ||T1||/||T2|| : 3.0968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.919136 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 16 15 | 3378 | 0.069944 | | 6 5 2 1 | 1 2 1 2 | 29 16 | 3665 | 0.084750 | | 7 5 3 1 | 1 2 1 2 | 37 16 | 3925 | 0.084749 | | 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | -0.075068 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.082269 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | -0.113434 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | -0.113432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.190323 Printed all double excitations greater than 0.061457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.8606 % Double Excitation Contribution : 42.1394 % ||T1||/||T2|| : 1.1718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.236681 | | 2 2 | 1 1 | 27 | | 0.470071 | | 3 3 | 1 1 | 34 | | 0.470068 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.270299 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.460641 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.270297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9253 Printed all single excitations greater than 0.152132 Printed all double excitations greater than 0.129830 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5533607769 15.0577127083 2 0.6116640599 16.6442257410 3 0.7060669268 19.2130584231 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.710410335032236 @@ 1 2 -108.652107052094038 @@ 1 3 -108.557704185181507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0759 % Double Excitation Contribution (+/-): 1.6225 % / 3.3015 % ||T1||/||T2|| : 4.3941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.275192 | | 5 5 | 1 1 | 41 | | 0.916430 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.060580 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.068130 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.087171 | | 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.060580 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.068130 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.087171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195014 Printed all double excitations greater than 0.044380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8722 % Double Excitation Contribution (+/-): 1.2608 % / 1.8670 % ||T1||/||T2|| : 5.5652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.921465 | | 5 5 | 1 1 | 41 | | 0.238412 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.041137 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.041137 | | 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 3665 | -0.043221 | | 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 3665 | -0.042105 | | 7 5 3 1 | 1 2 1 2 | 37 16 | (+) 3925 | -0.043221 | | 7 5 3 1 | 1 2 1 2 | 37 16 | (-) 3925 | -0.042105 | | 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.041835 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.054250 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.054250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.196847 Printed all double excitations greater than 0.035371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1569 % Double Excitation Contribution (+/-): 9.4685 % / 1.3746 % ||T1||/||T2|| : 2.8675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.635819 | | 3 3 | 1 1 | 34 | | -0.635819 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.289584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.188846 Printed all double excitations greater than 0.065858 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4545385014 12.3686217995 2 0.6618390407 18.0095564221 3 0.7375448118 20.0696152452 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.809232610591096 @@ 2 2 -108.601932071265807 @@ 2 3 -108.526226300208052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.1556 % Double Excitation Contribution : 22.8444 % ||T1||/||T2|| : 1.8378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.854252 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.266012 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.220023 | | 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.170494 | | 8 5 3 1 | 1 12 1 1 | 31 12 | 3397 | 0.126727 | | 2 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.128250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.175677 Printed all double excitations greater than 0.095592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4268 % Double Excitation Contribution : 5.5732 % ||T1||/||T2|| : 4.1162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.969831 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.063048 | | 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | -0.096462 | | 5 5 2 1 | 8 11 1 2 | 24 25 | 3910 | -0.063152 | | 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | -0.104148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.194347 Printed all double excitations greater than 0.047215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0101 % Double Excitation Contribution : 12.9899 % ||T1||/||T2|| : 2.5881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.878699 | | 6 5 | 1 1 | 31 | | 0.280859 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.159806 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.140701 | | 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.117987 | | 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.102059 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.083235 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.079309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.186558 Printed all double excitations greater than 0.072083 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3967206638 10.7953184064 2 0.6399071749 17.4127599949 3 0.7202672215 19.5994680974 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.867050448191492 @@ 2 2 -108.623863937081452 @@ 2 3 -108.543503890506202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8618 % Double Excitation Contribution (+/-): 1.2921 % / 3.8461 % ||T1||/||T2|| : 4.2967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.961785 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.080547 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.078547 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.099856 | | 5 5 2 1 | 13 1 1 1 | 29 1 | (-) 2955 | -0.045416 | | 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | -0.059787 | | 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.066787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.194794 Printed all double excitations greater than 0.045335 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2782 % Double Excitation Contribution (+/-): 0.5483 % / 1.1735 % ||T1||/||T2|| : 7.5551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.978516 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 6 12 1 2 | 6 26 | (+) 3932 | -0.041522 | | 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | 0.045288 | | 5 5 2 1 | 8 11 1 2 | 24 25 | (+) 3910 | -0.028412 | | 5 5 2 1 | 8 11 1 2 | 24 25 | (-) 3910 | 0.029465 | | 2 5 5 1 | 5 11 1 2 | 38 25 | (-) 3924 | 0.041532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198271 Printed all double excitations greater than 0.026243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4125 % Double Excitation Contribution (+/-): 1.7612 % / 4.8263 % ||T1||/||T2|| : 3.7657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.920710 | | 6 5 | 1 1 | 31 | | 0.202861 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.135595 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.097095 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.099352 | | 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.058702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.193300 Printed all double excitations greater than 0.051332 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4545390373 12.3686363818 2 0.6618392474 18.0095620465 3 0.7375438422 20.0695888630 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.809232074701328 @@ 3 2 -108.601931864572023 @@ 3 3 -108.526227269738527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.1556 % Double Excitation Contribution : 22.8444 % ||T1||/||T2|| : 1.8378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.854252 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.220016 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.266017 | | 5 5 3 1 | 10 1 1 1 | 29 1 | 2955 | 0.128249 | | 5 5 3 1 | 12 12 1 1 | 31 12 | 3397 | 0.126729 | | 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.170495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.175677 Printed all double excitations greater than 0.095592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4269 % Double Excitation Contribution : 5.5731 % ||T1||/||T2|| : 4.1162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.969831 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.063049 | | 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | -0.096460 | | 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | -0.104145 | | 3 6 5 2 | 2 1 1 1 | 35 29 | 4081 | -0.063153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.194347 Printed all double excitations greater than 0.047215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0109 % Double Excitation Contribution : 12.9891 % ||T1||/||T2|| : 2.5882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.878701 | | 7 5 | 1 1 | 31 | | 0.280868 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.140697 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.159799 | | 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.102056 | | 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.117985 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.079309 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.083234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.186559 Printed all double excitations greater than 0.072081 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3967204829 10.7953134832 2 0.6399074990 17.4127688150 3 0.7202657867 19.5994290544 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.867050629116875 @@ 3 2 -108.623863612950487 @@ 3 3 -108.543505325308587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8618 % Double Excitation Contribution (+/-): 1.2920 % / 3.8462 % ||T1||/||T2|| : 4.2968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.961785 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.099854 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.080546 | | 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.066788 | | 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.059795 | | 3 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.045415 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.078540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.194794 Printed all double excitations greater than 0.045335 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2783 % Double Excitation Contribution (+/-): 0.5483 % / 1.1735 % ||T1||/||T2|| : 7.5552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.978515 | +-----------------------------------------------------------------------------+ | 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | 0.045285 | | 8 6 2 2 | 1 2 1 1 | 17 30 | (-) 4103 | 0.041530 | | 3 6 5 2 | 2 1 1 1 | 35 29 | (+) 4081 | -0.028411 | | 3 6 5 2 | 2 1 1 1 | 35 29 | (-) 4081 | 0.029465 | | 8 5 1 2 | 3 8 1 1 | 3 24 | (+) 5784 | 0.041519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198271 Printed all double excitations greater than 0.026243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4123 % Double Excitation Contribution (+/-): 1.7609 % / 4.8268 % ||T1||/||T2|| : 3.7656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.920706 | | 7 5 | 1 1 | 31 | | -0.202859 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.099334 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.135621 | | 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | 0.058699 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.097079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.193300 Printed all double excitations greater than 0.051333 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7097765319 19.3140019131 2 0.7186355123 19.5550670322 3 0.8582925285 23.3553277566 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.553994580066529 @@ 4 2 -108.545135599679014 @@ 4 3 -108.405478583516029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.0835 % Double Excitation Contribution : 44.9165 % ||T1||/||T2|| : 1.1074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.516570 | | 3 2 | 1 1 | 7 | | -0.516576 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.336735 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.290520 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.336731 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.290517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.148437 Printed all double excitations greater than 0.134040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.1352 % Double Excitation Contribution : 43.8648 % ||T1||/||T2|| : 1.1313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.521635 | | 3 2 | 1 1 | 7 | | -0.521646 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.311151 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.311150 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.311143 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.311144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.149847 Printed all double excitations greater than 0.132461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0159 % Double Excitation Contribution : 99.9841 % ||T1||/||T2|| : 0.0126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | 0.008923 | | 3 2 | 5 1 | 11 | | -0.008923 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.499965 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.499945 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.499969 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.499959 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002524 Printed all double excitations greater than 0.199984 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7147635029 19.4497042961 2 0.7175886248 19.5265797755 3 0.8587238105 23.3670635381 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.549007609100968 @@ 4 2 -108.546182487131873 @@ 4 3 -108.405047301470120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6620 % Double Excitation Contribution (+/-): 0.7575 % / 13.5805 % ||T1||/||T2|| : 2.4443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.645110 | | 3 2 | 1 1 | 7 | | 0.645137 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.186068 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.156089 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.186059 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.156082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.185108 Printed all double excitations greater than 0.075731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8783 % Double Excitation Contribution (+/-): 0.7571 % / 16.3646 % ||T1||/||T2|| : 2.2001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.633839 | | 3 2 | 1 1 | 7 | | 0.633880 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.217709 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.157514 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.217697 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.157504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.182075 Printed all double excitations greater than 0.082757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0196 % Double Excitation Contribution (+/-): 0.0000 % / 99.9804 % ||T1||/||T2|| : 0.0140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 15 | | 0.003609 | | 2 3 | 5 1 | 18 | | 0.008189 | | 3 2 | 2 1 | 8 | | 0.003611 | | 3 2 | 5 1 | 11 | | 0.008189 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.456738 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.539831 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.456627 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.539691 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002800 Printed all double excitations greater than 0.199980 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2804291869 7.6308663480 2 0.3479824194 9.4690833129 3 0.5001587428 13.6100117161 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.983341925094990 @@ 5 2 -108.915788692569535 @@ 5 3 -108.763612369189175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7874 % Double Excitation Contribution : 3.2126 % ||T1||/||T2|| : 5.4889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.692043 | | 7 3 | 1 1 | 37 | | 0.692043 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.044284 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.044284 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.047877 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.047877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196761 Printed all double excitations greater than 0.035847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7185 % Double Excitation Contribution : 4.2815 % ||T1||/||T2|| : 4.7282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.649817 | | 6 2 | 1 1 | 29 | | -0.504349 | | 7 3 | 1 1 | 37 | | -0.504349 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.062466 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.068313 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.068313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.195672 Printed all double excitations greater than 0.041384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1041 % Double Excitation Contribution : 6.8959 % ||T1||/||T2|| : 3.6744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.222774 | | 5 1 | 1 2 | 15 | | 0.826473 | | 6 2 | 1 1 | 29 | | 0.277953 | | 7 3 | 1 1 | 37 | | 0.277953 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.105562 | | 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.055715 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.110287 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.110287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.192981 Printed all double excitations greater than 0.052520 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1574483586 4.2843877792 2 0.2061409006 5.6093792467 3 0.3488843099 9.4936250009 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.106322753378180 @@ 5 2 -109.057630211413525 @@ 5 3 -108.914886802102544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2803 % Double Excitation Contribution (+/-): 0.2530 % / 0.4667 % ||T1||/||T2|| : 11.7453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.692191 | | 7 3 | 1 1 | 37 | | 0.692191 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.018223 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.018223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.016967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2416 % Double Excitation Contribution (+/-): 0.1913 % / 0.5671 % ||T1||/||T2|| : 11.4395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.697905 | | 7 3 | 1 1 | 37 | | -0.697905 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.018374 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.018872 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.018374 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.018872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199240 Printed all double excitations greater than 0.017417 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5072 % Double Excitation Contribution (+/-): 0.4919 % / 1.0009 % ||T1||/||T2|| : 8.1233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.964443 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.044286 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.044286 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.036519 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.036519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024436 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2419174283 6.5829080895 2 0.4297858700 11.6950684366 3 0.6701613416 18.2360177478 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.021853683645176 @@ 6 2 -108.833985241979192 @@ 6 3 -108.593609770422447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6115 % Double Excitation Contribution : 6.3885 % ||T1||/||T2|| : 3.8279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.956741 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.087979 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.128544 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.107199 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.050713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.193506 Printed all double excitations greater than 0.050551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0954 % Double Excitation Contribution : 2.9046 % ||T1||/||T2|| : 5.7817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.968306 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.035385 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.038943 | | 1 1 5 2 | 12 5 1 1 | 56 19 | 1082 | -0.037253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.197074 Printed all double excitations greater than 0.034086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1126 % Double Excitation Contribution : 19.8874 % ||T1||/||T2|| : 2.0071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | -0.835733 | | 6 1 | 1 2 | 9 | | 0.212475 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | -0.106415 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.295462 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.207105 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.091188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.179011 Printed all double excitations greater than 0.089190 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2068889567 5.6297348905 2 0.3850597450 10.4780086656 3 0.6562001819 17.8561152689 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.056882155248047 @@ 6 2 -108.878711366959180 @@ 6 3 -108.607570930060035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2315 % Double Excitation Contribution (+/-): 0.5515 % / 1.2170 % ||T1||/||T2|| : 7.4529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.977181 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.033346 | | 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.030828 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.041073 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.052330 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.029286 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.041167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198224 Printed all double excitations greater than 0.026597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1804 % Double Excitation Contribution (+/-): 0.1950 % / 0.6246 % ||T1||/||T2|| : 11.0003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.971015 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.008636 | | 5 2 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.003832 | | 5 2 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.004154 | | 5 2 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008530 | | 5 2 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.003679 | | 5 2 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004908 | | 5 2 1 1 | 6 1 2 1 | 20 1 | (-) 20 | -0.004638 | | 5 2 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008530 | | 5 2 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003909 | | 5 2 1 1 | 2 4 2 2 | 16 11 | (-) 586 | 0.006848 | | 5 2 1 1 | 4 4 2 2 | 18 11 | (-) 588 | 0.007159 | | 5 2 1 1 | 6 4 2 2 | 20 11 | (-) 590 | -0.005805 | | 6 2 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.004949 | | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.015918 | | 6 2 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.004249 | | 6 2 2 1 | 7 3 1 2 | 35 10 | (-) 548 | -0.007083 | | 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.004166 | | 7 2 3 1 | 1 3 1 2 | 37 10 | (-) 550 | -0.011981 | | 7 2 3 1 | 2 3 1 2 | 38 10 | (-) 551 | 0.007639 | | 7 2 3 1 | 3 3 1 2 | 39 10 | (-) 552 | 0.008118 | | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.006789 | | 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.012669 | | 1 2 5 1 | 10 4 1 2 | 54 11 | (-) 624 | -0.004813 | | 1 2 5 1 | 10 6 1 2 | 54 13 | (-) 738 | 0.004087 | | 5 1 1 2 | 1 6 1 1 | 1 20 | (-) 1084 | 0.009761 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.017207 | | 5 1 1 2 | 13 6 1 1 | 13 20 | (-) 1096 | 0.003773 | | 5 1 1 2 | 14 6 1 1 | 14 20 | (+) 1097 | 0.005035 | | 5 1 1 2 | 9 7 1 1 | 9 21 | (-) 1149 | 0.005261 | | 5 1 1 2 | 14 7 2 1 | 28 21 | (-) 1168 | 0.004034 | | 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | -0.004059 | | 5 1 1 2 | 2 11 2 1 | 16 25 | (+) 1384 | -0.008430 | | 5 1 1 2 | 2 11 2 1 | 16 25 | (-) 1384 | -0.007639 | | 5 1 1 2 | 4 11 2 1 | 18 25 | (+) 1386 | -0.013637 | | 5 1 1 2 | 4 11 2 1 | 18 25 | (-) 1386 | -0.015763 | | 5 1 1 2 | 5 11 2 1 | 19 25 | (+) 1387 | 0.008848 | | 5 1 1 2 | 5 11 2 1 | 19 25 | (-) 1387 | 0.009842 | | 5 1 1 2 | 6 11 2 1 | 20 25 | (+) 1388 | 0.009805 | | 5 1 1 2 | 6 11 2 1 | 20 25 | (-) 1388 | 0.009838 | | 5 1 1 2 | 7 11 2 1 | 21 25 | (-) 1389 | -0.004594 | | 5 1 1 2 | 1 12 1 1 | 1 26 | (+) 1426 | -0.004700 | | 5 1 1 2 | 1 12 1 1 | 1 26 | (-) 1426 | -0.004993 | | 6 1 2 2 | 7 6 1 1 | 35 20 | (-) 1118 | 0.005461 | | 6 1 2 2 | 3 7 1 1 | 31 21 | (-) 1171 | 0.007407 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.011249 | | 7 1 3 2 | 4 5 1 1 | 40 19 | (-) 1066 | 0.005121 | | 7 1 3 2 | 3 6 1 1 | 39 20 | (-) 1122 | -0.004687 | | 1 1 5 2 | 3 5 1 1 | 47 19 | (+) 1073 | 0.006530 | | 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | -0.003689 | | 1 1 5 2 | 10 5 1 1 | 54 19 | (-) 1080 | -0.007874 | | 1 1 5 2 | 12 5 1 1 | 56 19 | (-) 1082 | -0.014191 | | 1 1 5 2 | 13 5 1 1 | 57 19 | (-) 1083 | 0.009020 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.008278 | | 1 1 5 2 | 10 11 1 1 | 54 25 | (+) 1422 | 0.005565 | | 1 1 5 2 | 10 11 1 1 | 54 25 | (-) 1422 | 0.005588 | | 1 1 5 2 | 12 11 1 1 | 56 25 | (-) 1424 | 0.004447 | | 7 4 3 3 | 1 3 1 1 | 37 30 | (-) 1690 | 0.003886 | | 5 6 1 5 | 6 3 2 1 | 20 33 | (-) 1844 | 0.003828 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.013194 | | 6 1 1 1 | 7 3 2 1 | 15 3 | (-) 2261 | -0.004473 | | 6 1 1 1 | 1 10 1 2 | 1 23 | (+) 3047 | 0.012065 | | 6 1 1 1 | 2 10 1 2 | 2 23 | (+) 3048 | -0.006954 | | 6 1 1 1 | 3 10 1 2 | 3 23 | (+) 3049 | -0.006652 | | 6 1 1 1 | 4 11 2 2 | 12 24 | (-) 3098 | 0.004898 | | 6 1 1 1 | 5 11 2 2 | 13 24 | (-) 3099 | -0.008871 | | 6 1 1 1 | 7 11 2 2 | 15 24 | (+) 3101 | -0.006355 | | 6 1 1 1 | 8 11 2 2 | 16 24 | (+) 3102 | 0.004696 | | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 3129 | -0.003685 | | 6 1 1 1 | 6 13 1 2 | 6 26 | (-) 3172 | -0.006930 | | 6 1 1 1 | 5 13 2 2 | 13 26 | (-) 3179 | -0.008710 | | 5 1 2 1 | 12 1 1 1 | 28 1 | (-) 2194 | -0.005086 | | 5 1 2 1 | 5 2 1 2 | 21 15 | (-) 2747 | 0.004717 | | 5 1 2 1 | 10 9 1 2 | 26 22 | (+) 3032 | -0.005049 | | 5 1 2 1 | 10 9 1 2 | 26 22 | (-) 3032 | -0.005143 | | 5 1 2 1 | 11 9 1 2 | 27 22 | (+) 3033 | 0.005084 | | 5 1 2 1 | 11 9 1 2 | 27 22 | (-) 3033 | 0.003769 | | 5 1 2 1 | 12 9 1 2 | 28 22 | (-) 3034 | 0.003668 | | 5 1 2 1 | 14 9 1 2 | 30 22 | (+) 3036 | 0.004058 | | 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | -0.004221 | | 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.006102 | | 5 1 2 1 | 10 10 1 2 | 26 23 | (+) 3072 | 0.004888 | | 5 1 2 1 | 11 10 1 2 | 27 23 | (+) 3073 | -0.005237 | | 5 1 2 1 | 11 10 1 2 | 27 23 | (-) 3073 | -0.004014 | | 5 1 2 1 | 14 10 1 2 | 30 23 | (+) 3076 | 0.005284 | | 5 1 2 1 | 14 10 1 2 | 30 23 | (-) 3076 | 0.003999 | | 5 1 2 1 | 9 11 1 2 | 25 24 | (-) 3111 | 0.006793 | | 5 1 2 1 | 11 12 1 2 | 27 25 | (-) 3153 | 0.008005 | | 5 1 2 1 | 13 12 1 2 | 29 25 | (+) 3155 | 0.003829 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.011008 | | 8 1 3 1 | 2 11 1 2 | 32 24 | (-) 3118 | 0.008335 | | 2 1 5 1 | 6 10 1 2 | 39 23 | (-) 3085 | 0.004672 | | 2 1 5 1 | 7 11 1 2 | 40 24 | (-) 3126 | 0.004837 | | 2 1 5 1 | 6 12 1 2 | 39 25 | (-) 3165 | -0.005676 | | 6 2 1 2 | 2 4 1 1 | 2 30 | (-) 3328 | 0.003728 | | 6 2 1 2 | 7 4 2 1 | 15 30 | (-) 3341 | 0.004699 | | 5 2 2 2 | 11 1 1 1 | 27 27 | (-) 3233 | -0.006264 | | 5 2 2 2 | 13 3 1 1 | 29 29 | (-) 3315 | -0.004968 | | 8 2 3 2 | 1 3 1 1 | 31 29 | (-) 3317 | 0.004048 | | 5 5 2 5 | 5 2 1 1 | 21 42 | (-) 3827 | 0.006264 | | 5 5 2 5 | 7 6 1 1 | 23 46 | (-) 3989 | -0.004479 | | 7 4 1 1 | 8 1 1 1 | 8 1 | (-) 4334 | -0.004981 | | 7 3 1 2 | 4 6 1 1 | 4 12 | (-) 4770 | 0.005289 | | 7 3 1 2 | 2 7 2 1 | 10 13 | (+) 4816 | -0.005972 | | 5 3 3 2 | 8 6 1 1 | 27 12 | (+) 4793 | 0.007348 | | 3 3 5 2 | 5 5 1 1 | 38 11 | (+) 4764 | -0.005084 | | 3 3 5 2 | 5 5 1 1 | 38 11 | (-) 4764 | -0.003769 | | 3 2 5 3 | 7 1 1 1 | 40 14 | (+) 4886 | 0.003782 | | 8 3 1 1 | 2 3 2 2 | 5 10 | (-) 5476 | 0.004085 | | 7 3 2 1 | 6 3 1 2 | 12 10 | (+) 5483 | 0.005359 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.009890 | | 7 3 2 1 | 5 4 1 2 | 11 11 | (+) 5507 | 0.004902 | | 7 3 2 1 | 7 6 1 2 | 13 13 | (-) 5559 | 0.005208 | | 7 3 2 1 | 4 7 1 2 | 10 14 | (-) 5581 | 0.007897 | | 6 3 3 1 | 8 5 1 2 | 22 12 | (-) 5543 | 0.006368 | | 4 3 5 1 | 1 3 1 2 | 23 10 | (-) 5494 | -0.004559 | | 4 3 5 1 | 2 6 1 2 | 24 13 | (-) 5570 | 0.004147 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.006749 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.003932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.003621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9104 % Double Excitation Contribution (+/-): 0.7473 % / 3.3423 % ||T1||/||T2|| : 4.8427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | -0.940157 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.061774 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.060198 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.109431 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.058830 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.046254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.195868 Printed all double excitations greater than 0.040446 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 Start vector guessed from diagonal ... selected element no. 21 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2419174283 6.5829080895 2 0.4297858700 11.6950684366 3 0.6701613416 18.2360177478 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.021853683645176 @@ 7 2 -108.833985241979192 @@ 7 3 -108.593609770422447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6115 % Double Excitation Contribution : 6.3885 % ||T1||/||T2|| : 3.8279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.956741 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.087979 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.107199 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.050713 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.128544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.193506 Printed all double excitations greater than 0.050551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0954 % Double Excitation Contribution : 2.9046 % ||T1||/||T2|| : 5.7817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.968306 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.035385 | | 5 1 1 3 | 7 8 2 1 | 21 25 | 1389 | -0.037253 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.038943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.197074 Printed all double excitations greater than 0.034086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1126 % Double Excitation Contribution : 19.8874 % ||T1||/||T2|| : 2.0071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | -0.835733 | | 7 1 | 1 2 | 9 | | 0.212475 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | -0.106415 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.207105 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.295462 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.091188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.179011 Printed all double excitations greater than 0.089190 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 Start vector guessed from diagonal ... selected element no. 21 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2068889567 5.6297348905 2 0.3850597450 10.4780086656 3 0.6562001819 17.8561152689 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.056882155248033 @@ 7 2 -108.878711366959180 @@ 7 3 -108.607570930060035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2315 % Double Excitation Contribution (+/-): 0.5515 % / 1.2170 % ||T1||/||T2|| : 7.4529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.977181 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.033346 | | 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.030828 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.041167 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.052330 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.029286 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.041073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198224 Printed all double excitations greater than 0.026597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1804 % Double Excitation Contribution (+/-): 0.1950 % / 0.6246 % ||T1||/||T2|| : 11.0003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.971015 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.008636 | | 5 3 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008530 | | 5 3 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.003832 | | 5 3 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004154 | | 5 3 1 1 | 6 1 2 1 | 20 1 | (-) 20 | -0.008530 | | 5 3 1 1 | 7 1 2 1 | 21 1 | (-) 21 | 0.003679 | | 5 3 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.004908 | | 5 3 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.004638 | | 5 3 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003909 | | 5 3 1 1 | 5 4 2 2 | 19 11 | (-) 589 | 0.006848 | | 5 3 1 1 | 7 4 2 2 | 21 11 | (-) 591 | 0.007159 | | 5 3 1 1 | 9 4 2 2 | 23 11 | (-) 593 | -0.005805 | | 6 3 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.004949 | | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.015918 | | 6 3 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.004249 | | 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.004166 | | 7 3 3 1 | 2 3 1 2 | 38 10 | (-) 551 | -0.007083 | | 7 3 3 1 | 4 3 1 2 | 40 10 | (-) 553 | -0.011981 | | 7 3 3 1 | 5 3 1 2 | 41 10 | (-) 554 | 0.007639 | | 7 3 3 1 | 6 3 1 2 | 42 10 | (-) 555 | 0.008118 | | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.006789 | | 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.012669 | | 1 3 5 1 | 13 4 1 2 | 57 11 | (-) 627 | -0.004813 | | 1 3 5 1 | 13 6 1 2 | 57 13 | (-) 741 | 0.004087 | | 5 1 1 3 | 2 3 1 1 | 2 20 | (-) 1085 | -0.015763 | | 5 1 1 3 | 3 3 1 1 | 3 20 | (-) 1086 | 0.009842 | | 5 1 1 3 | 4 3 1 1 | 4 20 | (-) 1087 | 0.009838 | | 5 1 1 3 | 5 3 1 1 | 5 20 | (-) 1088 | -0.004594 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.006749 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.011249 | | 5 1 1 3 | 2 8 1 1 | 2 25 | (-) 1370 | 0.005121 | | 5 1 1 3 | 9 8 1 1 | 9 25 | (+) 1377 | 0.006530 | | 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | -0.003689 | | 5 1 1 3 | 5 8 2 1 | 19 25 | (-) 1387 | -0.007874 | | 5 1 1 3 | 7 8 2 1 | 21 25 | (-) 1389 | -0.014191 | | 5 1 1 3 | 8 8 2 1 | 22 25 | (-) 1390 | 0.009020 | | 5 1 1 3 | 9 8 2 1 | 23 25 | (-) 1391 | 0.009761 | | 5 1 1 3 | 4 9 1 1 | 4 26 | (-) 1429 | -0.004687 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.008278 | | 5 1 1 3 | 14 9 2 1 | 28 26 | (-) 1453 | 0.005261 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.017207 | | 6 1 2 3 | 4 8 1 1 | 32 25 | (-) 1400 | 0.003773 | | 6 1 2 3 | 5 8 1 1 | 33 25 | (+) 1401 | 0.005035 | | 6 1 2 3 | 6 9 1 1 | 34 26 | (-) 1459 | 0.004034 | | 7 1 3 3 | 2 3 1 1 | 38 20 | (-) 1121 | 0.005588 | | 7 1 3 3 | 4 3 1 1 | 40 20 | (-) 1123 | 0.004447 | | 7 1 3 3 | 6 3 1 1 | 42 20 | (-) 1125 | -0.004993 | | 7 1 3 3 | 4 13 1 1 | 40 30 | (-) 1693 | 0.003886 | | 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | -0.004059 | | 1 1 5 3 | 13 2 1 1 | 57 19 | (-) 1083 | -0.007639 | | 1 1 5 3 | 13 8 1 1 | 57 25 | (-) 1425 | 0.005461 | | 1 1 5 3 | 6 9 1 1 | 50 26 | (-) 1475 | 0.007407 | | 5 7 1 5 | 9 3 2 1 | 23 33 | (-) 1847 | 0.003828 | | 6 4 1 1 | 7 1 2 1 | 15 1 | (-) 2181 | -0.004981 | | 6 3 1 2 | 1 4 2 1 | 9 10 | (+) 2535 | -0.005084 | | 6 3 1 2 | 1 4 2 1 | 9 10 | (-) 2535 | -0.003769 | | 5 3 2 2 | 6 4 1 1 | 22 10 | (-) 2548 | 0.005289 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.013194 | | 7 1 1 1 | 7 3 2 1 | 15 3 | (-) 3181 | -0.004473 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.011008 | | 5 1 3 1 | 2 2 1 2 | 21 15 | (-) 3667 | 0.004717 | | 5 1 3 1 | 6 10 1 2 | 25 23 | (-) 3991 | 0.006264 | | 5 1 3 1 | 9 13 1 2 | 28 26 | (+) 4114 | -0.005049 | | 5 1 3 1 | 9 13 1 2 | 28 26 | (-) 4114 | -0.005143 | | 5 1 3 1 | 10 13 1 2 | 29 26 | (+) 4115 | -0.005084 | | 5 1 3 1 | 10 13 1 2 | 29 26 | (-) 4115 | -0.003769 | | 5 1 3 1 | 11 13 1 2 | 30 26 | (-) 4116 | 0.003668 | | 5 1 3 1 | 13 13 1 2 | 32 26 | (+) 4118 | 0.004058 | | 3 1 5 1 | 2 1 1 1 | 35 1 | (-) 3121 | -0.005086 | | 7 2 1 2 | 3 1 1 1 | 3 27 | (+) 4129 | 0.012065 | | 7 2 1 2 | 4 1 1 1 | 4 27 | (+) 4130 | -0.006954 | | 7 2 1 2 | 5 1 1 1 | 5 27 | (+) 4131 | -0.006652 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | -0.004221 | | 7 2 1 2 | 1 2 1 1 | 1 28 | (-) 4167 | 0.004672 | | 7 2 1 2 | 6 2 2 1 | 14 28 | (-) 4180 | 0.004898 | | 7 2 1 2 | 7 2 2 1 | 15 28 | (-) 4181 | -0.008871 | | 7 2 1 2 | 2 3 1 1 | 2 29 | (-) 4208 | 0.004837 | | 7 2 1 2 | 5 3 1 1 | 5 29 | (-) 4211 | -0.003685 | | 7 2 1 2 | 1 4 1 1 | 1 30 | (+) 4247 | 0.005972 | | 7 2 1 2 | 1 4 1 1 | 1 30 | (-) 4247 | -0.006930 | | 7 2 1 2 | 8 4 1 1 | 8 30 | (-) 4254 | -0.005676 | | 7 2 1 2 | 7 4 2 1 | 15 30 | (-) 4261 | -0.008710 | | 8 2 2 2 | 1 2 1 1 | 17 28 | (+) 4183 | -0.006355 | | 8 2 2 2 | 2 2 1 1 | 18 28 | (+) 4184 | 0.004696 | | 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.006102 | | 5 2 3 2 | 9 1 1 1 | 28 27 | (+) 4154 | 0.004888 | | 5 2 3 2 | 10 1 1 1 | 29 27 | (+) 4155 | -0.005237 | | 5 2 3 2 | 10 1 1 1 | 29 27 | (-) 4155 | -0.004014 | | 5 2 3 2 | 13 1 1 1 | 32 27 | (+) 4158 | 0.005284 | | 5 2 3 2 | 13 1 1 1 | 32 27 | (-) 4158 | 0.003999 | | 5 2 3 2 | 8 2 1 1 | 27 28 | (+) 4193 | -0.007348 | | 5 2 3 2 | 8 2 1 1 | 27 28 | (-) 4193 | 0.008335 | | 5 2 3 2 | 10 3 1 1 | 29 29 | (-) 4235 | 0.008005 | | 5 2 3 2 | 12 3 1 1 | 31 29 | (+) 4237 | 0.003829 | | 5 2 3 2 | 10 5 1 1 | 29 31 | (-) 4315 | 0.006264 | | 5 2 3 2 | 12 7 1 1 | 31 33 | (-) 4397 | -0.004968 | | 5 2 3 2 | 14 7 1 1 | 33 33 | (-) 4399 | 0.004048 | | 3 2 5 2 | 1 2 1 1 | 34 28 | (-) 4200 | 0.006793 | | 7 3 1 3 | 4 1 1 1 | 4 34 | (+) 4410 | -0.003782 | | 7 3 1 3 | 3 1 2 1 | 11 34 | (-) 4417 | 0.003728 | | 8 3 2 3 | 1 1 1 1 | 17 34 | (-) 4423 | 0.004699 | | 5 5 3 5 | 4 6 1 1 | 23 46 | (-) 4909 | -0.004479 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.003932 | | 8 1 1 2 | 1 9 1 1 | 1 23 | (+) 5797 | -0.008848 | | 8 1 1 2 | 2 9 1 1 | 2 23 | (+) 5798 | -0.009805 | | 8 1 1 2 | 1 11 1 1 | 1 25 | (-) 5847 | 0.006368 | | 7 1 2 2 | 3 8 1 1 | 9 22 | (-) 5780 | 0.004085 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.009890 | | 7 1 2 2 | 5 10 1 1 | 11 24 | (+) 5832 | -0.005565 | | 7 1 2 2 | 8 12 1 1 | 14 26 | (-) 5885 | 0.007897 | | 6 1 3 2 | 2 8 1 1 | 16 22 | (+) 5787 | 0.005359 | | 6 1 3 2 | 1 9 1 1 | 15 23 | (+) 5811 | 0.004902 | | 6 1 3 2 | 1 10 1 1 | 15 24 | (+) 5836 | 0.004700 | | 6 1 3 2 | 3 11 1 1 | 17 25 | (-) 5863 | 0.005208 | | 4 1 5 2 | 1 8 1 1 | 23 22 | (+) 5794 | 0.008430 | | 4 1 5 2 | 2 8 1 1 | 24 22 | (-) 5795 | 0.004559 | | 4 1 5 2 | 3 8 1 1 | 25 22 | (+) 5796 | 0.013637 | | 4 1 5 2 | 3 11 1 1 | 25 25 | (-) 5871 | -0.004147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.003621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9104 % Double Excitation Contribution (+/-): 0.7473 % / 3.3423 % ||T1||/||T2|| : 4.8427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | -0.940157 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.061774 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.058830 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.109431 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.060198 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.046254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.195868 Printed all double excitations greater than 0.040446 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2495991522 6.7919384278 2 0.2804293317 7.6308702887 3 0.8741834097 23.7877406316 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.014171959824807 @@ 8 2 -108.983341780279176 @@ 8 3 -108.389587702271228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3562 % Double Excitation Contribution : 2.6438 % ||T1||/||T2|| : 6.0683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.693101 | | 7 2 | 1 1 | 7 | | 0.693106 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.039981 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.036656 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.036654 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.039983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197339 Printed all double excitations greater than 0.032519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7875 % Double Excitation Contribution : 3.2125 % ||T1||/||T2|| : 5.4890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.692046 | | 7 2 | 1 1 | 7 | | 0.692041 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.042206 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.042203 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.047875 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.047874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196761 Printed all double excitations greater than 0.035847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2798 % Double Excitation Contribution : 9.7202 % ||T1||/||T2|| : 3.0476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.666997 | | 7 2 | 2 1 | 8 | | 0.667088 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.101887 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.118779 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.118789 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.101872 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.064747 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.064752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.190031 Printed all double excitations greater than 0.062354 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2061396553 5.6093453605 2 0.2459806406 6.6934737190 3 0.8704676438 23.6866294976 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.057631456710084 @@ 8 2 -109.017790471402805 @@ 8 3 -108.393303468186701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2416 % Double Excitation Contribution (+/-): 0.1913 % / 0.5671 % ||T1||/||T2|| : 11.4392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.697902 | | 7 2 | 1 1 | 7 | | 0.697908 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.020167 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.020166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199240 Printed all double excitations greater than 0.017417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0053 % Double Excitation Contribution (+/-): 0.2282 % / 0.7665 % ||T1||/||T2|| : 9.9767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.698825 | | 7 2 | 1 1 | 7 | | -0.698824 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.023316 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.023313 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.023720 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.023720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199003 Printed all double excitations greater than 0.019947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3854 % Double Excitation Contribution (+/-): 0.5430 % / 2.0716 % ||T1||/||T2|| : 6.1030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.690646 | | 7 2 | 2 1 | 8 | | 0.690566 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.045496 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.054028 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.054032 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.045491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197368 Printed all double excitations greater than 0.032339 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster RSTAR energy : -109.2637711119811854 Iter. 1: Coupled cluster CCSD energy : -108.9271981859906617 Iter. 2: Coupled cluster CCSD energy : -109.0696939501809481 Iter. 3: Coupled cluster CCSD energy : -109.0758564243115245 Iter. 4: Coupled cluster CCSD energy : -109.0851699980246963 Iter. 5: Coupled cluster CCSD energy : -109.0890516904400442 Iter. 6: Coupled cluster CCSD energy : -109.0903333436159244 Iter. 7: Coupled cluster CCSD energy : -109.0907093074588943 Iter. 8: Coupled cluster CCSD energy : -109.0908467265517885 Iter. 9: Coupled cluster CCSD energy : -109.0908536409122291 Iter. 10: Coupled cluster CCSD energy : -109.0908456113993168 Iter. 11: Coupled cluster CCSD energy : -109.0908514424526885 Iter. 12: Coupled cluster CCSD energy : -109.0908486872147023 Iter. 13: Coupled cluster CCSD energy : -109.0908486204615571 Iter. 14: Coupled cluster CCSD energy : -109.0908483883723363 Iter. 15: Coupled cluster CCSD energy : -109.0908482665298749 Iter. 16: Coupled cluster CCSD energy : -109.0908481804805632 Iter. 17: Coupled cluster CCSD energy : -109.0908481486595605 Iter. 18: Coupled cluster CCSD energy : -109.0908481674539274 Iter. 19: Coupled cluster CCSD energy : -109.0908481508578518 Iter. 20: Coupled cluster CCSD energy : -109.0908481481946950 CCSD energy converged to within 0.10D-07 is -109.090848148195 Final 2-norm of the CC vector function: 1.02759777D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5914073733 Total RSTAR energy: -109.2637711120 Total CCSD energy: -109.0908481482 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6915 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2562878974 6.9739484436 2 0.3191716451 8.6851022643 3 0.3897554205 10.6057844939 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.834560250828986 @@ 1 2 -108.771676503075312 @@ 1 3 -108.701092727739208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9393 % Double Excitation Contribution : 99.0607 % ||T1||/||T2|| : 0.0974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.060472 | | 2 2 | 2 1 | 28 | | 0.021807 | | 3 3 | 1 1 | 34 | | -0.060473 | | 3 3 | 2 1 | 35 | | 0.021807 | | 5 5 | 1 1 | 41 | | 0.026034 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.397755 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.397754 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.743708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.019383 Printed all double excitations greater than 0.199059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0252 % Double Excitation Contribution : 99.9748 % ||T1||/||T2|| : 0.0159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 31 | | -0.011230 | | 3 3 | 5 1 | 38 | | -0.011230 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.283497 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.566996 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.283499 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.283498 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.566996 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.283498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.003176 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6389 % Double Excitation Contribution : 94.3611 % ||T1||/||T2|| : 0.2445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.157168 | | 2 2 | 2 1 | 28 | | 0.054258 | | 3 3 | 1 1 | 34 | | 0.157169 | | 3 3 | 2 1 | 35 | | -0.054259 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.208666 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.208666 | | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.610803 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.610807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.047493 Printed all double excitations greater than 0.194279 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4463116298 12.1447572346 2 0.4624811272 12.5847516414 3 0.5578806300 15.1807041651 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.644536518440432 @@ 1 2 -108.628367021018903 @@ 1 3 -108.532967518236759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.9113 % Double Excitation Contribution (+/-): 66.4037 % / 24.6850 % ||T1||/||T2|| : 0.3128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.084219 | | 3 3 | 1 1 | 34 | | 0.084219 | | 5 5 | 1 1 | 41 | | 0.261877 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.234178 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.300793 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.234178 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.300793 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.733791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.059704 Printed all double excitations greater than 0.190881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.0515 % Double Excitation Contribution (+/-): 2.6250 % / 86.3235 % ||T1||/||T2|| : 0.3525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.321709 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.631066 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.631066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.066488 Printed all double excitations greater than 0.188625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3134 % Double Excitation Contribution (+/-): 0.8796 % / 4.8070 % ||T1||/||T2|| : 4.0725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.264941 | | 5 5 | 1 1 | 41 | | 0.904742 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.064854 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.079351 | | 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.064854 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.079351 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.073846 | | 5 6 2 1 | 1 1 1 1 | 17 1 | (-) 5033 | -0.061666 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.065725 | | 5 7 3 1 | 1 1 1 1 | 20 1 | (-) 5907 | -0.061666 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.065725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.194230 Printed all double excitations greater than 0.047693 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3545370409 9.6474436379 2 0.4035185852 10.9802992585 3 0.4520405522 12.3006491439 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.736311107247971 @@ 2 2 -108.687329562965900 @@ 2 3 -108.638807596013237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.2249 % Double Excitation Contribution : 79.7751 % ||T1||/||T2|| : 0.5035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.433562 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.670855 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.188617 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.509967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.089944 Printed all double excitations greater than 0.178634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0367 % Double Excitation Contribution : 99.9633 % ||T1||/||T2|| : 0.0192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 17 | | 0.009587 | | 1 2 | 8 1 | 22 | | 0.006509 | | 2 1 | 5 2 | 12 | | 0.009671 | | 4 3 | 1 1 | 28 | | 0.009591 | | 4 3 | 2 1 | 29 | | 0.006509 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.480563 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.480592 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.480585 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.480586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.003830 Printed all double excitations greater than 0.199963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.9872 % Double Excitation Contribution : 89.0128 % ||T1||/||T2|| : 0.3513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | -0.320792 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.277443 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.779844 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.347948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.066294 Printed all double excitations greater than 0.188693 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3250894350 8.8461335182 2 0.3610897590 9.8257521665 3 0.4064697932 11.0606057114 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.765758713201706 @@ 2 2 -108.729758389191076 @@ 2 3 -108.684378355033886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9448 % Double Excitation Contribution (+/-): 6.3522 % / 91.7030 % ||T1||/||T2|| : 0.1408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.123794 | | 2 1 | 2 2 | 9 | | -0.041937 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.624402 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.242032 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.667583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.027891 Printed all double excitations greater than 0.198046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.0215 % Double Excitation Contribution (+/-): 6.7939 % / 18.1846 % ||T1||/||T2|| : 1.7330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.854835 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.171887 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.253807 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.314785 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.176078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.173230 Printed all double excitations greater than 0.099957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.8451 % Double Excitation Contribution (+/-): 14.1425 % / 14.0124 % ||T1||/||T2|| : 1.5974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.835877 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.367006 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.259743 | | 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.121888 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.167730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.169523 Printed all double excitations greater than 0.106122 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3545369776 9.6474419147 2 0.4035186475 10.9803009535 3 0.4520407019 12.3006532192 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.736311170572236 @@ 3 2 -108.687329500677876 @@ 3 3 -108.638807446248052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.2249 % Double Excitation Contribution : 79.7751 % ||T1||/||T2|| : 0.5035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.433562 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.188616 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.670855 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.509968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.089944 Printed all double excitations greater than 0.178634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0367 % Double Excitation Contribution : 99.9633 % ||T1||/||T2|| : 0.0192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 20 | | -0.009589 | | 1 3 | 8 1 | 25 | | -0.006509 | | 3 1 | 5 2 | 12 | | 0.009671 | | 4 2 | 1 1 | 15 | | 0.009590 | | 4 2 | 2 1 | 16 | | 0.006509 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.480584 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.480575 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.480582 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.480582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.003830 Printed all double excitations greater than 0.199963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.9869 % Double Excitation Contribution : 89.0131 % ||T1||/||T2|| : 0.3513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | -0.320787 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.277442 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.347948 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.779847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.066293 Printed all double excitations greater than 0.188693 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3250894352 8.8461335245 2 0.3610897590 9.8257521653 3 0.4064697944 11.0606057442 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.765758712969287 @@ 3 2 -108.729758389236423 @@ 3 3 -108.684378353830382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9448 % Double Excitation Contribution (+/-): 6.3522 % / 91.7030 % ||T1||/||T2|| : 0.1408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.123794 | | 3 1 | 2 2 | 9 | | 0.041937 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.624409 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.242032 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.667576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.027891 Printed all double excitations greater than 0.198046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.0215 % Double Excitation Contribution (+/-): 6.7939 % / 18.1846 % ||T1||/||T2|| : 1.7330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.854835 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.314784 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.171888 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.253807 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.176079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.173230 Printed all double excitations greater than 0.099957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.8451 % Double Excitation Contribution (+/-): 14.1425 % / 14.0124 % ||T1||/||T2|| : 1.5974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.835877 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.259759 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.367006 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.167714 | | 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.121872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.169523 Printed all double excitations greater than 0.106122 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3191714844 8.6850978916 2 0.3897539049 10.6057432542 3 0.3969338878 10.8011205271 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.771676663769043 @@ 4 2 -108.701094243272365 @@ 4 3 -108.693914260385128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0191 % Double Excitation Contribution : 99.9809 % ||T1||/||T2|| : 0.0138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | 0.009770 | | 3 2 | 5 1 | 11 | | -0.009770 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.493147 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.493147 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.493147 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.493147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.002763 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1392 % Double Excitation Contribution : 96.8608 % ||T1||/||T2|| : 0.1800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.117267 | | 2 3 | 2 1 | 15 | | 0.040487 | | 3 2 | 1 1 | 7 | | -0.117267 | | 3 2 | 2 1 | 8 | | 0.040487 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.200254 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.492374 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.419202 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.492374 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.419202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.035436 Printed all double excitations greater than 0.196836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0087 % Double Excitation Contribution : 99.9913 % ||T1||/||T2|| : 0.0093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.003195 | | 2 3 | 5 1 | 18 | | -0.005273 | | 3 2 | 1 1 | 7 | | -0.003195 | | 3 2 | 5 1 | 11 | | -0.005273 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.449282 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.533380 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.449282 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.533380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199991 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2552859455 6.9466839471 2 0.3157834397 8.5929045045 3 0.4133826194 11.2487132826 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.835562202670090 @@ 4 2 -108.775064708508012 @@ 4 3 -108.677465528781013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1913 % Double Excitation Contribution (+/-): 0.0667 % / 99.7420 % ||T1||/||T2|| : 0.0438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.027980 | | 2 3 | 5 1 | 18 | | 0.009529 | | 3 2 | 1 1 | 7 | | 0.027980 | | 3 2 | 5 1 | 11 | | 0.009529 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.490154 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.487053 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.490155 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.487053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.008747 Printed all double excitations greater than 0.199809 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6706 % Double Excitation Contribution (+/-): 0.1517 % / 99.1776 % ||T1||/||T2|| : 0.0822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.055614 | | 3 2 | 1 1 | 7 | | 0.055614 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.494508 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.481495 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.494508 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.481495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.016378 Printed all double excitations greater than 0.199328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0455 % Double Excitation Contribution (+/-): 9.2816 % / 83.6729 % ||T1||/||T2|| : 0.2753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.175020 | | 2 3 | 2 1 | 15 | | -0.063388 | | 3 2 | 1 1 | 7 | | -0.175020 | | 3 2 | 2 1 | 8 | | 0.063388 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.275470 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.403054 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (+) 4643 | 0.193595 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.413616 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.403053 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (+) 5099 | -0.193598 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.413616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.053087 Printed all double excitations greater than 0.192826 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1864859821 5.0745417087 2 0.2885106489 7.8507741150 3 0.5711011687 15.5404533250 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.904362166092923 @@ 5 2 -108.802337499326498 @@ 5 3 -108.519746979467882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9032 % Double Excitation Contribution : 5.0968 % ||T1||/||T2|| : 4.3151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.684042 | | 7 3 | 1 1 | 37 | | 0.684042 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.046656 | | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.086572 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.086572 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.046656 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.062036 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.062036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.194837 Printed all double excitations greater than 0.045152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1926 % Double Excitation Contribution : 4.8074 % ||T1||/||T2|| : 4.4499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.689721 | | 6 2 | 1 1 | 29 | | -0.470455 | | 7 3 | 1 1 | 37 | | -0.470455 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.064976 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.044689 | | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.051964 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.051964 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.044689 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.046907 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.046907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.195133 Printed all double excitations greater than 0.043851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1757 % Double Excitation Contribution : 7.8243 % ||T1||/||T2|| : 3.4323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.268705 | | 5 1 | 1 2 | 15 | | 0.651018 | | 5 1 | 2 2 | 16 | | 0.315838 | | 6 2 | 1 1 | 29 | | 0.365252 | | 7 3 | 1 1 | 37 | | 0.365252 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.097675 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.084474 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.084474 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.087468 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.087468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.192016 Printed all double excitations greater than 0.055944 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0295469505 0.8040134223 2 0.1048683958 2.8536142084 3 0.2856162909 7.7720146292 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.061301197693624 @@ 5 2 -108.985979752437430 @@ 5 3 -108.805231857260551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4320 % Double Excitation Contribution (+/-): 0.1601 % / 0.4079 % ||T1||/||T2|| : 13.2311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.692339 | | 7 3 | 1 1 | 37 | | 0.692339 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005402 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005402 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008255 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006321 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006003 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003431 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.008255 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006321 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006003 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003431 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.005173 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003742 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003979 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003140 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005419 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004692 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004413 | | 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | -0.003071 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003729 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.006916 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003729 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003742 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004692 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004413 | | 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003071 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003194 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003764 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003174 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.009240 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.005173 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.007259 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003249 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008826 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003827 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.006916 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003979 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005419 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003140 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004468 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004468 | | 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | 0.003048 | | 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | 0.003048 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008122 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003557 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004264 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004264 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005378 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011719 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.005940 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004150 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011719 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004150 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003627 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003611 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003122 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003526 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003139 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006687 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004997 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003178 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003092 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006836 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004367 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004346 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012159 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012499 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003294 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012159 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003092 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007967 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004346 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004540 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003153 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008122 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011719 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003526 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003139 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004264 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005378 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004150 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003557 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011719 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005940 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004150 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003611 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003122 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003627 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004264 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003092 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012159 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006687 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006836 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004997 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003178 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003092 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007967 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004346 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.012499 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012159 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004367 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004346 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003294 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004540 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003153 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.009240 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.007259 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003249 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008826 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003827 | | 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003194 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003764 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199431 Printed all double excitations greater than 0.003015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.8536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3081 % Double Excitation Contribution (+/-): 0.0860 % / 0.6059 % ||T1||/||T2|| : 11.9801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.697947 | | 7 3 | 1 1 | 37 | | -0.697947 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.022127 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.022127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199307 Printed all double excitations greater than 0.016637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9640 % Double Excitation Contribution (+/-): 0.1645 % / 0.8715 % ||T1||/||T2|| : 9.7735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.958791 | | 5 1 | 2 2 | 16 | | -0.205489 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.031229 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.031229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020357 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1852328375 5.0404419106 2 0.3384094518 9.2085896128 3 0.5743366183 15.6284943861 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.905615310655037 @@ 6 2 -108.752438696408078 @@ 6 3 -108.516511529905102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5604 % Double Excitation Contribution : 5.4396 % ||T1||/||T2|| : 4.1694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.964305 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.066939 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.115227 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.065186 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.048215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.194484 Printed all double excitations greater than 0.046646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8894 % Double Excitation Contribution : 4.1106 % ||T1||/||T2|| : 4.8299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.957847 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.043803 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.053608 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | 0.051335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.195846 Printed all double excitations greater than 0.040549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.2034 % Double Excitation Contribution : 45.7966 % ||T1||/||T2|| : 1.0879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | -0.707966 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.494702 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.182091 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.323916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.147246 Printed all double excitations greater than 0.135346 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1403985878 3.8204399151 2 0.2899608658 7.8902365252 3 0.5865532137 15.9609248563 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.950449560396891 @@ 6 2 -108.800887282393433 @@ 6 3 -108.504294934541662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8317 % Double Excitation Contribution (+/-): 0.1523 % / 1.0160 % ||T1||/||T2|| : 9.1975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.980996 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.027330 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.038723 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.029399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0663 % Double Excitation Contribution (+/-): 0.1123 % / 0.8214 % ||T1||/||T2|| : 10.3004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.966424 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.021155 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.021538 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.019668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.199064 Printed all double excitations greater than 0.019326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5969 % Double Excitation Contribution (+/-): 0.3198 % / 13.0832 % ||T1||/||T2|| : 2.5418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | -0.909594 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.104224 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.130848 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.263321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.186115 Printed all double excitations greater than 0.073220 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1852328375 5.0404419106 2 0.3384094518 9.2085896128 3 0.5743366183 15.6284943861 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.905615310655037 @@ 7 2 -108.752438696408078 @@ 7 3 -108.516511529905102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5604 % Double Excitation Contribution : 5.4396 % ||T1||/||T2|| : 4.1694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.964305 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.066939 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.065186 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.115227 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.048215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.194484 Printed all double excitations greater than 0.046646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8894 % Double Excitation Contribution : 4.1106 % ||T1||/||T2|| : 4.8299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.957847 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.043803 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.053608 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | 0.051335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.195846 Printed all double excitations greater than 0.040549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.2034 % Double Excitation Contribution : 45.7966 % ||T1||/||T2|| : 1.0879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | -0.707966 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.182091 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.494702 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.323916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.147246 Printed all double excitations greater than 0.135346 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1403985878 3.8204399151 2 0.2899608658 7.8902365252 3 0.5865532137 15.9609248563 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.950449560396876 @@ 7 2 -108.800887282393433 @@ 7 3 -108.504294934541662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8317 % Double Excitation Contribution (+/-): 0.1523 % / 1.0160 % ||T1||/||T2|| : 9.1975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.980996 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.038723 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.029399 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.027330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0663 % Double Excitation Contribution (+/-): 0.1123 % / 0.8214 % ||T1||/||T2|| : 10.3004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.966424 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.021155 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.021538 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.019668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.199064 Printed all double excitations greater than 0.019326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5969 % Double Excitation Contribution (+/-): 0.3198 % / 13.0832 % ||T1||/||T2|| : 2.5418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | -0.909594 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.130848 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.104224 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.263321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.186115 Printed all double excitations greater than 0.073220 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1630884785 4.4378632479 2 0.1864860286 5.0745429741 3 0.8061674812 21.9369330674 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.927759669723926 @@ 8 2 -108.904362119593216 @@ 8 3 -108.284680667033825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5362 % Double Excitation Contribution : 3.4638 % ||T1||/||T2|| : 5.2792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.689469 | | 7 2 | 1 1 | 7 | | 0.689469 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.043013 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.043013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196506 Printed all double excitations greater than 0.037223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9032 % Double Excitation Contribution : 5.0968 % ||T1||/||T2|| : 4.3151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.684043 | | 7 2 | 1 1 | 7 | | 0.684043 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.049351 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.049351 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.062035 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.062035 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.046636 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.046636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194837 Printed all double excitations greater than 0.045152 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.4630 % Double Excitation Contribution : 22.5370 % ||T1||/||T2|| : 1.8540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 16 | | 0.616283 | | 7 2 | 2 1 | 8 | | 0.616303 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.142757 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.135624 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.135628 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.142753 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.116366 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.167250 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.167246 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.116363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.176026 Printed all double excitations greater than 0.094946 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1048683123 2.8536119373 2 0.1451827468 3.9506235030 3 0.7238987110 19.6982859551 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.985979835898476 @@ 8 2 -108.945665401424108 @@ 8 3 -108.366949437157032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3081 % Double Excitation Contribution (+/-): 0.0860 % / 0.6060 % ||T1||/||T2|| : 11.9801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.697946 | | 7 2 | 1 1 | 7 | | 0.697946 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.017144 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.017144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199307 Printed all double excitations greater than 0.016637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8758 % Double Excitation Contribution (+/-): 0.1007 % / 1.0235 % ||T1||/||T2|| : 9.3784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.697745 | | 7 2 | 1 1 | 7 | | -0.697744 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.022939 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.022939 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.030640 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.030640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198873 Printed all double excitations greater than 0.021205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5751 % Double Excitation Contribution (+/-): 0.7690 % / 95.6559 % ||T1||/||T2|| : 0.1926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.053973 | | 6 3 | 2 1 | 16 | | -0.055719 | | 7 2 | 2 1 | 8 | | -0.055722 | | 8 1 | 1 2 | 4 | | -0.158438 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.667782 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.667779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.037816 Printed all double excitations greater than 0.196392 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster RSTAR energy : -109.0908481481946950 Iter. 1: Coupled cluster CC3 energy : -109.1685366063340581 Iter. 2: Coupled cluster CC3 energy : -109.1428434938283658 Iter. 3: Coupled cluster CC3 energy : -109.1452491225918351 Iter. 4: Coupled cluster CC3 energy : -109.1468676988409783 Iter. 5: Coupled cluster CC3 energy : -109.1476310380978987 Iter. 6: Coupled cluster CC3 energy : -109.1482097973955803 Iter. 7: Coupled cluster CC3 energy : -109.1485211673627163 Iter. 8: Coupled cluster CC3 energy : -109.1485574735731348 Iter. 9: Coupled cluster CC3 energy : -109.1485636073903720 Iter. 10: Coupled cluster CC3 energy : -109.1485606137366204 Iter. 11: Coupled cluster CC3 energy : -109.1485631091320556 Iter. 12: Coupled cluster CC3 energy : -109.1485635027641052 Iter. 13: Coupled cluster CC3 energy : -109.1485641218754097 Iter. 14: Coupled cluster CC3 energy : -109.1485644478312054 Iter. 15: Coupled cluster CC3 energy : -109.1485645780403644 Iter. 16: Coupled cluster CC3 energy : -109.1485646300418466 Iter. 17: Coupled cluster CC3 energy : -109.1485646313474689 CC3 energy converged to within 0.10D-07 is -109.148564631347 Final 2-norm of the CC vector function: 1.85748426D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5914073733 Total RSTAR energy: -109.0908481482 Total CC3 energy: -109.1485646313 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6915 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.389755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1900361536 5.1711467893 2 0.2636425603 7.1740790020 3 0.3195266694 8.6947629676 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.958528477751756 @@ 1 2 -108.884922071061837 @@ 1 3 -108.829037961900681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6785 % Double Excitation Contribution : 99.3215 % ||T1||/||T2|| : 0.0826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.051974 | | 2 2 | 2 1 | 28 | | 0.019317 | | 3 3 | 1 1 | 34 | | -0.051974 | | 3 3 | 2 1 | 35 | | 0.019317 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.398465 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.211790 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.398465 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.732132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.016474 Printed all double excitations greater than 0.199320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0242 % Double Excitation Contribution : 99.9758 % ||T1||/||T2|| : 0.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 31 | | -0.010993 | | 3 3 | 5 1 | 38 | | -0.010993 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.283249 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.566508 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.283249 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.283254 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.566514 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.283254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.003109 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0298 % Double Excitation Contribution : 98.9702 % ||T1||/||T2|| : 0.1020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.064766 | | 2 2 | 2 1 | 28 | | 0.025950 | | 3 3 | 1 1 | 34 | | 0.064766 | | 3 3 | 2 1 | 35 | | -0.025950 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.446510 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.446509 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.446582 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.446583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8985 Printed all single excitations greater than 0.020296 Printed all double excitations greater than 0.198968 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192468 5.237321 2 0.265836 7.233758 3 0.322474 8.774953 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192352 5.234176 2 0.265746 7.231314 3 0.322356 8.771742 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192356 5.234284 2 0.265750 7.231412 3 0.322360 8.771869 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.826204358487459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6909 % Double Excitation Contribution : 99.3091 % ||T1||/||T2|| : 0.0834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.052484 | | 2 2 | 2 1 | 28 | | 0.019455 | | 3 3 | 1 1 | 34 | | -0.052484 | | 3 3 | 2 1 | 35 | | 0.019455 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.398612 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.211685 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.398612 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.732027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.016624 Printed all double excitations greater than 0.199308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0242 % Double Excitation Contribution : 99.9758 % ||T1||/||T2|| : 0.0156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 31 | | -0.011003 | | 3 3 | 5 1 | 38 | | -0.011003 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.283251 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.566496 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.283250 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.283250 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.566494 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.283250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.003112 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1087 % Double Excitation Contribution : 98.8913 % ||T1||/||T2|| : 0.1059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.067426 | | 2 2 | 2 1 | 28 | | 0.026679 | | 3 3 | 1 1 | 34 | | 0.067426 | | 3 3 | 2 1 | 35 | | -0.026679 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.451816 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.451816 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.441347 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.441347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8991 Printed all single excitations greater than 0.021059 Printed all double excitations greater than 0.198888 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= 0.265750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194236 5.285432 2 0.267440 7.277415 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= 0.267440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194182 5.283955 2 0.267391 7.276067 Converged root to diff. 0.000050 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.881174078116246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7008 % Double Excitation Contribution : 99.2992 % ||T1||/||T2|| : 0.0840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.052883 | | 2 2 | 2 1 | 28 | | 0.019566 | | 3 3 | 1 1 | 34 | | -0.052883 | | 3 3 | 2 1 | 35 | | 0.019566 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.398743 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.211607 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.398743 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.731924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.016743 Printed all double excitations greater than 0.199298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0242 % Double Excitation Contribution : 99.9758 % ||T1||/||T2|| : 0.0156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 31 | | -0.011009 | | 3 3 | 5 1 | 38 | | -0.011009 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.283246 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.566489 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.283246 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.283246 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.566488 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.283246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.003114 Printed all double excitations greater than 0.199976 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196487 5.346680 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.196487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196416 5.344763 Converged root to diff. 0.000070 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.952148207652598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7130 % Double Excitation Contribution : 99.2870 % ||T1||/||T2|| : 0.0847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.053362 | | 2 2 | 2 1 | 28 | | 0.019700 | | 3 3 | 1 1 | 34 | | -0.053362 | | 3 3 | 2 1 | 35 | | 0.019700 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.398899 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.211505 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.398899 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.731806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.016887 Printed all double excitations greater than 0.199286 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.557881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3561951060 9.6925618830 2 0.3711034504 10.0982385692 3 0.5400847736 14.6964542814 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.792369525350878 @@ 1 2 -108.777461180995203 @@ 1 3 -108.608479857709952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9918 % Double Excitation Contribution (+/-): 58.7249 % / 36.2833 % ||T1||/||T2|| : 0.2292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.216744 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.238891 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.310064 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.238891 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.310064 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.675060 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.265759 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.265759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.044685 Printed all double excitations greater than 0.194944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5471 % Double Excitation Contribution (+/-): 9.5895 % / 86.8634 % ||T1||/||T2|| : 0.1918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.039625 | | 5 5 | 1 1 | 41 | | -0.172361 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.264392 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.626654 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.626654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.037667 Printed all double excitations greater than 0.196421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9581 % Double Excitation Contribution (+/-): 4.5131 % / 13.5288 % ||T1||/||T2|| : 2.1314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.291867 | | 5 5 | 1 1 | 41 | | 0.816413 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.100459 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.210398 | | 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.100459 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.210398 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.171345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.181061 Printed all double excitations greater than 0.084951 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.540085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357168 9.719024 2 0.371913 10.120266 3 0.540480 14.707214 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.540480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357147 9.718457 2 0.371895 10.119782 3 0.540481 14.707246 Converged root to diff. -0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.608083273634435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0407 % Double Excitation Contribution (+/-): 58.5359 % / 36.4234 % ||T1||/||T2|| : 0.2304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.217729 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.238469 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.309610 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.238469 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.309610 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.674010 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.267505 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.267505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.044903 Printed all double excitations greater than 0.194894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5382 % Double Excitation Contribution (+/-): 9.6738 % / 86.7881 % ||T1||/||T2|| : 0.1915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.039738 | | 5 5 | 1 1 | 41 | | -0.172167 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.265663 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.626255 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.626255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.037620 Printed all double excitations greater than 0.196430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3571 % Double Excitation Contribution (+/-): 4.3582 % / 13.2847 % ||T1||/||T2|| : 2.1606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.291835 | | 5 5 | 1 1 | 41 | | 0.818940 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.099776 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.207856 | | 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.099776 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.207856 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.169128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.181502 Printed all double excitations greater than 0.084007 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= 0.371895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365565 9.947517 2 0.378966 10.312197 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= 0.378966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365239 9.938667 2 0.378689 10.304641 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= 0.378689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365251 9.938997 2 0.378699 10.304935 Converged root to diff. -0.000011 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.769865220952099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4949 % Double Excitation Contribution (+/-): 56.7498 % / 37.7553 % ||T1||/||T2|| : 0.2411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.226604 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.234500 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.305268 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.234500 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.305268 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.663940 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.283547 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.283547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.046882 Printed all double excitations greater than 0.194427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4574 % Double Excitation Contribution (+/-): 10.4897 % / 86.0529 % ||T1||/||T2|| : 0.1892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.040764 | | 5 5 | 1 1 | 41 | | -0.170296 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.277589 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.622376 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.622376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.037188 Printed all double excitations greater than 0.196512 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.365251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365871 9.955856 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.365871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365844 9.955134 Converged root to diff. 0.000027 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.782720174106373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5165 % Double Excitation Contribution (+/-): 56.7260 % / 37.7574 % ||T1||/||T2|| : 0.2416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.226987 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.234468 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.305221 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.234468 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.305221 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.663795 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.283611 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.283611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.046975 Printed all double excitations greater than 0.194405 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.452041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2707762639 7.3681969519 2 0.3222671440 8.7693350730 3 0.3689617382 10.0399596175 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.877788367447778 @@ 2 2 -108.826297487370496 @@ 2 3 -108.779602893126864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.8338 % Double Excitation Contribution : 92.1662 % ||T1||/||T2|| : 0.2915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.069581 | | 6 5 | 1 1 | 31 | | 0.265050 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.704667 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.219786 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.570049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.055978 Printed all double excitations greater than 0.192006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0309 % Double Excitation Contribution : 99.9691 % ||T1||/||T2|| : 0.0176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 17 | | 0.008579 | | 1 2 | 8 1 | 22 | | 0.005614 | | 2 1 | 5 2 | 12 | | 0.009594 | | 4 3 | 1 1 | 28 | | 0.008579 | | 4 3 | 2 1 | 29 | | 0.005614 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.489313 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.489313 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.489313 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.489313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.003516 Printed all double excitations greater than 0.199969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3422 % Double Excitation Contribution : 98.6578 % ||T1||/||T2|| : 0.1166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.037597 | | 6 5 | 1 1 | 31 | | -0.103510 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.423124 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.826913 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.234749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.023171 Printed all double excitations greater than 0.198653 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.368962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274799 7.477652 2 0.326134 8.874548 3 0.372885 10.146713 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274618 7.472745 2 0.325958 8.869756 3 0.372707 10.141870 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274627 7.472983 2 0.325966 8.869974 3 0.372715 10.142089 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.775849705143557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1298 % Double Excitation Contribution : 91.8702 % ||T1||/||T2|| : 0.2975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.070737 | | 6 5 | 1 1 | 31 | | 0.270152 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.704106 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.218793 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.568741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.057026 Printed all double excitations greater than 0.191698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0311 % Double Excitation Contribution : 99.9689 % ||T1||/||T2|| : 0.0176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 17 | | 0.008613 | | 1 2 | 8 1 | 22 | | 0.005648 | | 2 1 | 5 2 | 12 | | 0.009601 | | 4 3 | 1 1 | 28 | | 0.008613 | | 4 3 | 2 1 | 29 | | 0.005648 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.489065 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.489065 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.489065 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.489065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.003527 Printed all double excitations greater than 0.199969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4371 % Double Excitation Contribution : 98.5629 % ||T1||/||T2|| : 0.1208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.038025 | | 6 5 | 1 1 | 31 | | -0.107579 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.419881 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.827004 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.237229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.023976 Printed all double excitations greater than 0.198558 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= 0.325966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276751 7.530788 2 0.328022 8.925920 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= 0.328022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276662 7.528343 2 0.327933 8.923502 Converged root to diff. 0.000089 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.820631947064399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2889 % Double Excitation Contribution : 91.7111 % ||T1||/||T2|| : 0.3006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.071325 | | 6 5 | 1 1 | 31 | | 0.272862 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.703741 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.218312 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.568061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.057581 Printed all double excitations greater than 0.191532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0312 % Double Excitation Contribution : 99.9688 % ||T1||/||T2|| : 0.0177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 17 | | 0.008637 | | 1 2 | 8 1 | 22 | | 0.005666 | | 2 1 | 5 2 | 12 | | 0.009606 | | 4 3 | 1 1 | 28 | | 0.008637 | | 4 3 | 2 1 | 29 | | 0.005666 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.488938 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.488938 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.488938 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.488938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.003534 Printed all double excitations greater than 0.199969 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278898 7.589198 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278805 7.586661 Converged root to diff. 0.000093 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.869759976904348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.4576 % Double Excitation Contribution : 91.5424 % ||T1||/||T2|| : 0.3040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.071950 | | 6 5 | 1 1 | 31 | | 0.275702 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.703468 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.217775 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.567236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.058164 Printed all double excitations greater than 0.191356 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.406470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2374943600 6.4625502779 2 0.2814567585 7.6588279952 3 0.3457935908 9.4095222572 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.911070271338460 @@ 2 2 -108.867107872804297 @@ 2 3 -108.802771040525386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1248 % Double Excitation Contribution (+/-): 5.3895 % / 92.4857 % ||T1||/||T2|| : 0.1473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.103130 | | 2 1 | 2 2 | 9 | | -0.040992 | | 6 5 | 1 1 | 31 | | -0.088012 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.634220 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.221593 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.668350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.029153 Printed all double excitations greater than 0.197864 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9068 % Double Excitation Contribution (+/-): 31.5184 % / 50.5748 % ||T1||/||T2|| : 0.4670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.416887 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.194526 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.551202 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.565350 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.349634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.084633 Printed all double excitations greater than 0.181211 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2927 % Double Excitation Contribution (+/-): 0.9923 % / 94.7150 % ||T1||/||T2|| : 0.2118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.049969 | | 2 1 | 1 2 | 8 | | -0.068757 | | 6 5 | 1 1 | 31 | | -0.183026 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.421339 | | 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.804721 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.226130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.041438 Printed all double excitations greater than 0.195660 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.345794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240396 6.541498 2 0.284768 7.748940 3 0.348657 9.487429 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.348657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240262 6.537872 2 0.284622 7.744949 3 0.348529 9.483944 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.348529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240268 6.538036 2 0.284627 7.745105 3 0.348534 9.484091 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.800030692528622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0784 % Double Excitation Contribution (+/-): 5.4038 % / 92.5178 % ||T1||/||T2|| : 0.1457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.104182 | | 2 1 | 2 2 | 9 | | -0.041003 | | 6 5 | 1 1 | 31 | | -0.083941 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.634397 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.221943 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.668279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.028834 Printed all double excitations greater than 0.197911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.5950 % Double Excitation Contribution (+/-): 31.1947 % / 50.2103 % ||T1||/||T2|| : 0.4779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.424821 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.195374 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.548347 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.563304 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.347461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.086244 Printed all double excitations greater than 0.180449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0047 % Double Excitation Contribution (+/-): 1.0730 % / 93.9224 % ||T1||/||T2|| : 0.2295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.051608 | | 2 1 | 1 2 | 8 | | -0.069210 | | 6 5 | 1 1 | 31 | | -0.200720 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.419904 | | 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.801364 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.222826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.044742 Printed all double excitations greater than 0.194931 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= 0.284627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243157 6.616638 2 0.287901 7.834196 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= 0.287901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243013 6.612715 2 0.287743 7.829895 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= 0.287743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243020 6.612905 2 0.287750 7.830073 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.860814734143773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0374 % Double Excitation Contribution (+/-): 5.4168 % / 92.5458 % ||T1||/||T2|| : 0.1442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.105212 | | 2 1 | 2 2 | 9 | | -0.041024 | | 6 5 | 1 1 | 31 | | -0.079997 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.634575 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.222258 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.668165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.028548 Printed all double excitations greater than 0.197952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.3088 % Double Excitation Contribution (+/-): 30.8573 % / 49.8338 % ||T1||/||T2|| : 0.4892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | 0.432902 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.196067 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.545351 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.561167 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.345307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.087884 Printed all double excitations greater than 0.179657 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244950 6.665434 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244868 6.663210 Converged root to diff. 0.000082 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.903696144082943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0146 % Double Excitation Contribution (+/-): 5.4220 % / 92.5634 % ||T1||/||T2|| : 0.1434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.105902 | | 2 1 | 2 2 | 9 | | -0.041056 | | 6 5 | 1 1 | 31 | | -0.077527 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.634669 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.222391 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.668095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.028387 Printed all double excitations greater than 0.197975 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.452041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2707762569 7.3681967606 2 0.3222671367 8.7693348756 3 0.3689617308 10.0399594151 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.877788374477973 @@ 3 2 -108.826297494623475 @@ 3 3 -108.779602900566374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.8338 % Double Excitation Contribution : 92.1662 % ||T1||/||T2|| : 0.2915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.069581 | | 7 5 | 1 1 | 31 | | 0.265050 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.219786 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.704667 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.570049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.055978 Printed all double excitations greater than 0.192006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0309 % Double Excitation Contribution : 99.9691 % ||T1||/||T2|| : 0.0176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 20 | | -0.008579 | | 1 3 | 8 1 | 25 | | -0.005614 | | 3 1 | 5 2 | 12 | | 0.009594 | | 4 2 | 1 1 | 15 | | 0.008579 | | 4 2 | 2 1 | 16 | | 0.005614 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.489313 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.489313 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.489313 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.489313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.003516 Printed all double excitations greater than 0.199969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3422 % Double Excitation Contribution : 98.6578 % ||T1||/||T2|| : 0.1166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.037597 | | 7 5 | 1 1 | 31 | | -0.103510 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.423124 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.234749 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.826913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.023171 Printed all double excitations greater than 0.198653 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.368962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274799 7.477652 2 0.326134 8.874548 3 0.372885 10.146713 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274618 7.472745 2 0.325958 8.869756 3 0.372707 10.141870 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274627 7.472983 2 0.325966 8.869974 3 0.372715 10.142089 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.775849705143202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1298 % Double Excitation Contribution : 91.8702 % ||T1||/||T2|| : 0.2975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.070737 | | 7 5 | 1 1 | 31 | | 0.270152 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.218793 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.704106 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.568741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.057026 Printed all double excitations greater than 0.191698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0311 % Double Excitation Contribution : 99.9689 % ||T1||/||T2|| : 0.0176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 20 | | -0.008613 | | 1 3 | 8 1 | 25 | | -0.005648 | | 3 1 | 5 2 | 12 | | 0.009601 | | 4 2 | 1 1 | 15 | | 0.008613 | | 4 2 | 2 1 | 16 | | 0.005648 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.489065 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.489065 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.489065 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.489065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.003527 Printed all double excitations greater than 0.199969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4371 % Double Excitation Contribution : 98.5629 % ||T1||/||T2|| : 0.1208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.038025 | | 7 5 | 1 1 | 31 | | -0.107579 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.419881 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.237229 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.827004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.023976 Printed all double excitations greater than 0.198558 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= 0.325966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276751 7.530788 2 0.328022 8.925920 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= 0.328022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276662 7.528343 2 0.327933 8.923502 Converged root to diff. 0.000089 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.820631947064015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2889 % Double Excitation Contribution : 91.7111 % ||T1||/||T2|| : 0.3006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.071325 | | 7 5 | 1 1 | 31 | | 0.272862 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.218312 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.703741 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.568061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.057581 Printed all double excitations greater than 0.191532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0312 % Double Excitation Contribution : 99.9688 % ||T1||/||T2|| : 0.0177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 20 | | -0.008637 | | 1 3 | 8 1 | 25 | | -0.005666 | | 3 1 | 5 2 | 12 | | 0.009606 | | 4 2 | 1 1 | 15 | | 0.008637 | | 4 2 | 2 1 | 16 | | 0.005666 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.488938 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.488938 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.488938 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.488938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.003534 Printed all double excitations greater than 0.199969 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278898 7.589198 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278805 7.586661 Converged root to diff. 0.000093 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.869759976904362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.4576 % Double Excitation Contribution : 91.5424 % ||T1||/||T2|| : 0.3040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.071950 | | 7 5 | 1 1 | 31 | | 0.275702 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.217775 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.703468 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.567236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.058164 Printed all double excitations greater than 0.191356 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.406470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2374943916 6.4625511384 2 0.2814567459 7.6588276525 3 0.3021438764 8.2217531086 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.911070239716878 @@ 3 2 -108.867107885400429 @@ 3 3 -108.846420754902937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1248 % Double Excitation Contribution (+/-): 5.3896 % / 92.4856 % ||T1||/||T2|| : 0.1473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.103134 | | 3 1 | 2 2 | 9 | | 0.040993 | | 7 5 | 1 1 | 31 | | 0.088008 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.634219 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.221596 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.668350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.029153 Printed all double excitations greater than 0.197864 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9068 % Double Excitation Contribution (+/-): 31.5184 % / 50.5748 % ||T1||/||T2|| : 0.4670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.416887 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.565349 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.194526 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.551202 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.349635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.084633 Printed all double excitations greater than 0.181211 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1872 % Double Excitation Contribution (+/-): 0.1410 % / 99.6717 % ||T1||/||T2|| : 0.0433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 20 | | 0.025089 | | 1 3 | 8 1 | 25 | | 0.009720 | | 3 1 | 5 2 | 12 | | 0.018781 | | 4 2 | 1 1 | 15 | | -0.025092 | | 4 2 | 2 1 | 16 | | -0.009719 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.490846 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.490858 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.490862 | | 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | -0.490859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.008654 Printed all double excitations greater than 0.199813 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.302144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242382 6.595544 2 0.287024 7.810330 3 0.307028 8.354659 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242163 6.589603 2 0.286778 7.803639 3 0.306810 8.348737 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.306810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242173 6.589870 2 0.286788 7.803889 3 0.306820 8.349002 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.841744434161200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0500 % Double Excitation Contribution (+/-): 5.4147 % / 92.5353 % ||T1||/||T2|| : 0.1447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.104895 | | 3 1 | 2 2 | 9 | | 0.041023 | | 7 5 | 1 1 | 31 | | 0.081230 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.634525 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.222202 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.668181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.028636 Printed all double excitations greater than 0.197939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.0729 % Double Excitation Contribution (+/-): 30.9701 % / 49.9570 % ||T1||/||T2|| : 0.4855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.430247 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.561870 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.195886 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.546355 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.345988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.087345 Printed all double excitations greater than 0.179919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1901 % Double Excitation Contribution (+/-): 0.1407 % / 99.6692 % ||T1||/||T2|| : 0.0436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 20 | | 0.025346 | | 1 3 | 8 1 | 25 | | 0.009752 | | 3 1 | 5 2 | 12 | | 0.018806 | | 4 2 | 1 1 | 15 | | -0.025345 | | 4 2 | 2 1 | 16 | | -0.009752 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.490765 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.490765 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.490765 | | 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | -0.490766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.008720 Printed all double excitations greater than 0.199810 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= 0.286788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243063 6.614088 2 0.287792 7.831228 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= 0.287792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243019 6.612882 2 0.287751 7.830099 Converged root to diff. 0.000042 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.860813781807607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0396 % Double Excitation Contribution (+/-): 5.4146 % / 92.5459 % ||T1||/||T2|| : 0.1443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.105239 | | 3 1 | 2 2 | 9 | | 0.041039 | | 7 5 | 1 1 | 31 | | 0.080085 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.634547 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.222209 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.668190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.028563 Printed all double excitations greater than 0.197950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.2953 % Double Excitation Contribution (+/-): 30.8665 % / 49.8382 % ||T1||/||T2|| : 0.4890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.432748 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.561188 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.196080 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.545432 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.345337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.087853 Printed all double excitations greater than 0.179672 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244950 6.665434 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244868 6.663210 Converged root to diff. 0.000082 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.903696167201076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0148 % Double Excitation Contribution (+/-): 5.4209 % / 92.5643 % ||T1||/||T2|| : 0.1434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.105900 | | 3 1 | 2 2 | 9 | | 0.041056 | | 7 5 | 1 1 | 31 | | 0.077543 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.634661 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.222367 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.668110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.028389 Printed all double excitations greater than 0.197975 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.396934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2634127016 7.1678242304 2 0.3192150595 8.6862836295 3 0.3307930640 9.0013371594 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.885151929698509 @@ 4 2 -108.829349571854181 @@ 4 3 -108.817771567313955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0183 % Double Excitation Contribution : 99.9817 % ||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 | 5 1 | 18 | | 0.009562 | | 3 2 | 5 1 | 11 | | -0.009562 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.492838 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.492838 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.492838 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.492838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.002705 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5424 % Double Excitation Contribution : 99.4576 % ||T1||/||T2|| : 0.0738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.046985 | | 2 3 | 2 1 | 15 | | -0.018854 | | 3 2 | 1 1 | 7 | | 0.046985 | | 3 2 | 2 1 | 8 | | -0.018854 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.284299 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.650744 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.650744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.014729 Printed all double excitations greater than 0.199457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9508 % Double Excitation Contribution : 99.0492 % ||T1||/||T2|| : 0.0980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.063875 | | 2 3 | 2 1 | 15 | | 0.023796 | | 3 2 | 1 1 | 7 | | -0.063875 | | 3 2 | 2 1 | 8 | | 0.023796 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.671873 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.671874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.019502 Printed all double excitations greater than 0.199047 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265492 7.224397 2 0.322013 8.762433 3 0.333001 9.061427 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.333001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265424 7.222544 2 0.321925 8.760012 3 0.332929 9.059465 Converged root to diff. 0.000072 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.815635400643231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0183 % Double Excitation Contribution : 99.9817 % ||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 | 5 1 | 18 | | 0.009571 | | 3 2 | 5 1 | 11 | | -0.009571 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.492830 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.492830 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.492830 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.492830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.002707 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5817 % Double Excitation Contribution : 99.4183 % ||T1||/||T2|| : 0.0765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.048813 | | 2 3 | 2 1 | 15 | | -0.019352 | | 3 2 | 1 1 | 7 | | 0.048813 | | 3 2 | 2 1 | 8 | | -0.019352 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.280352 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.651185 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.651185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.015253 Printed all double excitations greater than 0.199417 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9609 % Double Excitation Contribution : 99.0391 % ||T1||/||T2|| : 0.0985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.064285 | | 2 3 | 2 1 | 15 | | 0.023771 | | 3 2 | 1 1 | 7 | | -0.064285 | | 3 2 | 2 1 | 8 | | 0.023771 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.671707 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.671707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.019605 Printed all double excitations greater than 0.199037 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265763 7.231774 2 0.322376 8.772286 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265749 7.231399 2 0.322357 8.771790 Converged root to diff. 0.000018 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.826207277038861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0183 % Double Excitation Contribution : 99.9817 % ||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 | 5 1 | 18 | | 0.009570 | | 3 2 | 5 1 | 11 | | -0.009570 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.492829 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.492829 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.492829 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.492829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.002707 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5869 % Double Excitation Contribution : 99.4131 % ||T1||/||T2|| : 0.0768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.049056 | | 2 3 | 2 1 | 15 | | -0.019410 | | 3 2 | 1 1 | 7 | | 0.049056 | | 3 2 | 2 1 | 8 | | -0.019410 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.279585 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.651319 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.651319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.015322 Printed all double excitations greater than 0.199412 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267440 7.277416 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267390 7.276063 Converged root to diff. 0.000050 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.881174245818059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0183 % Double Excitation Contribution : 99.9817 % ||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 | 5 1 | 18 | | 0.009577 | | 3 2 | 5 1 | 11 | | -0.009577 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.492824 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.492824 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.492824 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.492824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.002709 Printed all double excitations greater than 0.199982 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.413383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1924562115 5.2369999146 2 0.2447749991 6.6606665444 3 0.3463746634 9.4253340459 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.956108419853450 @@ 4 2 -108.903789632288294 @@ 4 3 -108.802189967966498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1927 % Double Excitation Contribution (+/-): 0.0618 % / 99.7455 % ||T1||/||T2|| : 0.0439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.028421 | | 2 3 | 5 1 | 18 | | 0.009332 | | 3 2 | 1 1 | 7 | | 0.028421 | | 3 2 | 5 1 | 11 | | 0.009332 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.484369 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.491042 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.484369 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.491042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.008779 Printed all double excitations greater than 0.199807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5424 % Double Excitation Contribution (+/-): 0.1987 % / 99.2589 % ||T1||/||T2|| : 0.0738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.050139 | | 3 2 | 1 1 | 7 | | 0.050139 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.463716 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.504719 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.463716 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.504719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.014729 Printed all double excitations greater than 0.199457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4662 % Double Excitation Contribution (+/-): 9.6489 % / 87.8849 % ||T1||/||T2|| : 0.1590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.100792 | | 2 3 | 2 1 | 15 | | -0.043143 | | 3 2 | 1 1 | 7 | | -0.100792 | | 3 2 | 2 1 | 8 | | 0.043143 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.438105 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.423215 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (+) 4643 | 0.201106 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.339991 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.423214 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (+) 5099 | -0.201106 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.339991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.031408 Printed all double excitations greater than 0.197518 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.346375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194770 5.299960 2 0.247474 6.734120 3 0.349156 9.501019 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194676 5.297398 2 0.247367 6.731185 3 0.349045 9.497997 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194680 5.297501 2 0.247371 6.731303 3 0.349049 9.498110 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.799515500516009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1923 % Double Excitation Contribution (+/-): 0.0617 % / 99.7460 % ||T1||/||T2|| : 0.0439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.028377 | | 2 3 | 5 1 | 18 | | 0.009341 | | 3 2 | 1 1 | 7 | | 0.028377 | | 3 2 | 5 1 | 11 | | 0.009341 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.484441 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.490969 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.484441 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.490969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.008770 Printed all double excitations greater than 0.199808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5445 % Double Excitation Contribution (+/-): 0.1945 % / 99.2611 % ||T1||/||T2|| : 0.0740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.050224 | | 3 2 | 1 1 | 7 | | 0.050224 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.464992 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.503839 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.464992 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.503839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.014758 Printed all double excitations greater than 0.199455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5990 % Double Excitation Contribution (+/-): 9.6917 % / 87.7093 % ||T1||/||T2|| : 0.1634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.103734 | | 2 3 | 2 1 | 15 | | -0.043784 | | 3 2 | 1 1 | 7 | | -0.103734 | | 3 2 | 2 1 | 8 | | 0.043784 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.430372 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.422838 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (+) 4643 | 0.201480 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.343857 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.422838 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (+) 5099 | -0.201480 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.343857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.032243 Printed all double excitations greater than 0.197384 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197978 5.387267 2 0.251188 6.835162 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.251188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197858 5.384000 2 0.251051 6.831436 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.251051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197863 5.384118 2 0.251056 6.831570 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.897509050517911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1921 % Double Excitation Contribution (+/-): 0.0615 % / 99.7464 % ||T1||/||T2|| : 0.0439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.028350 | | 2 3 | 5 1 | 18 | | 0.009352 | | 3 2 | 1 1 | 7 | | 0.028350 | | 3 2 | 5 1 | 11 | | 0.009352 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.484730 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.490685 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.484730 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.490685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.008765 Printed all double excitations greater than 0.199808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5479 % Double Excitation Contribution (+/-): 0.1888 % / 99.2634 % ||T1||/||T2|| : 0.0742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.050366 | | 3 2 | 1 1 | 7 | | 0.050366 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.466794 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.502558 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.466794 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.502558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.014804 Printed all double excitations greater than 0.199451 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.197863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199498 5.428624 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.199498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199449 5.427273 Converged root to diff. 0.000050 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.949115997392269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1919 % Double Excitation Contribution (+/-): 0.0615 % / 99.7466 % ||T1||/||T2|| : 0.0438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.028330 | | 2 3 | 5 1 | 18 | | 0.009359 | | 3 2 | 1 1 | 7 | | 0.028330 | | 3 2 | 5 1 | 11 | | 0.009359 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.484787 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.490624 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.484787 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.490624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.008761 Printed all double excitations greater than 0.199808 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.571101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1289997683 3.5102622593 2 0.1327629633 3.6126640028 3 0.4291902100 11.6788597035 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.019564863007872 @@ 5 2 -109.015801668061627 @@ 5 3 -108.719374421345449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3697 % Double Excitation Contribution : 3.6303 % ||T1||/||T2|| : 5.1522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.692390 | | 7 3 | 1 1 | 37 | | 0.692390 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.039344 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.072679 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.039344 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.072679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196336 Printed all double excitations greater than 0.038107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.6127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7523 % Double Excitation Contribution : 3.2477 % ||T1||/||T2|| : 5.4581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.295889 | | 6 2 | 1 1 | 29 | | -0.653426 | | 7 3 | 1 1 | 37 | | -0.653426 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.037680 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.037680 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061641 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196725 Printed all double excitations greater than 0.036043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2201 % Double Excitation Contribution : 7.7799 % ||T1||/||T2|| : 3.4429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.895860 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.112169 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.071742 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.071742 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.077487 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.077487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9151 Printed all single excitations greater than 0.192063 Printed all double excitations greater than 0.055785 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= 0.429190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140752 3.830070 2 0.169772 4.619728 3 0.443697 12.073601 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= 0.443697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139696 3.801321 2 0.166668 4.535261 3 0.442325 12.036276 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= 0.442325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139796 3.804032 2 0.166968 4.543422 3 0.442455 12.039826 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= 0.442455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139786 3.803781 2 0.166942 4.542716 3 0.442444 12.039523 Converged root to diff. 0.000011 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.706120283923980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2572 % Double Excitation Contribution : 3.7428 % ||T1||/||T2|| : 5.0713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.691794 | | 7 3 | 1 1 | 37 | | 0.691794 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.039440 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.072292 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.039440 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.072292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196222 Printed all double excitations greater than 0.038692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6511 % Double Excitation Contribution : 3.3489 % ||T1||/||T2|| : 5.3722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.358591 | | 6 2 | 1 1 | 29 | | -0.636593 | | 7 3 | 1 1 | 37 | | -0.636593 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.038977 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.038977 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061772 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196623 Printed all double excitations greater than 0.036600 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1543 % Double Excitation Contribution : 7.8457 % ||T1||/||T2|| : 3.4272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.877399 | | 6 2 | 1 1 | 29 | | 0.203324 | | 7 3 | 1 1 | 37 | | 0.203324 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.112618 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.073488 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.073488 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.079897 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.079897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.191994 Printed all double excitations greater than 0.056020 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= 0.166942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155958 4.243836 2 0.209753 5.707662 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= 0.209753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153884 4.187383 2 0.204804 5.573013 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= 0.204804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154130 4.194093 2 0.205401 5.589233 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= 0.205401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154102 4.193321 2 0.205328 5.587263 Converged root to diff. 0.000072 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.943236505941258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0942 % Double Excitation Contribution : 3.9058 % ||T1||/||T2|| : 4.9601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.690921 | | 7 3 | 1 1 | 37 | | 0.690921 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.042910 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.042910 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.071555 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.071555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196055 Printed all double excitations greater than 0.039526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4148 % Double Excitation Contribution : 3.5852 % ||T1||/||T2|| : 5.1858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.442205 | | 6 2 | 1 1 | 29 | | -0.608274 | | 7 3 | 1 1 | 37 | | -0.608274 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.042739 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.040967 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.040967 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.060835 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.060835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196382 Printed all double excitations greater than 0.037869 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156555 4.260090 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156444 4.257048 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156449 4.257183 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.992116028485000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0669 % Double Excitation Contribution : 3.9331 % ||T1||/||T2|| : 4.9422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | -0.690771 | | 7 3 | 1 1 | 37 | | 0.690771 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.044147 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.044147 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.071409 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.071409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196027 Printed all double excitations greater than 0.039664 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.285616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0375186906 1.0209355053 2 0.0899489498 2.4476354328 3 0.2760538207 7.5118065765 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.111045940736773 @@ 5 2 -109.058615681529048 @@ 5 3 -108.872510810690216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3657 % Double Excitation Contribution (+/-): 0.1474 % / 0.4869 % ||T1||/||T2|| : 12.5164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.695159 | | 7 3 | 1 1 | 37 | | 0.695159 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005189 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.003493 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005189 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.003493 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008055 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006350 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006063 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003422 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.008055 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006350 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006063 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003422 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009323 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005333 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003252 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003890 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004191 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005552 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.005018 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004733 | | 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | -0.003210 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010831 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003890 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.005018 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004733 | | 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003210 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003433 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004340 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003556 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.003700 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009323 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.005234 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009476 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004333 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010831 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004191 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005552 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005333 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003252 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004281 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004281 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008506 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003997 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004477 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004477 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005503 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012618 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006303 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004279 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012618 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004279 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003832 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004141 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003612 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003850 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003677 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006227 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005120 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003265 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006842 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004507 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004461 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013038 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015129 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003827 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013038 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008314 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004461 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004779 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003245 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008506 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012618 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003850 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003677 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004477 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005503 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004279 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003997 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012618 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.006303 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004279 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004141 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003612 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003832 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004477 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013038 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006227 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006842 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005120 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003265 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008314 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004461 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015129 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013038 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004507 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004461 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003827 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004779 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003245 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.003700 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.005234 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009476 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004333 | | 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003433 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004340 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.003186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.4476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3710 % Double Excitation Contribution (+/-): 0.0990 % / 0.5300 % ||T1||/||T2|| : 12.5695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.700391 | | 7 3 | 1 1 | 37 | | -0.700391 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004793 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004793 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.007456 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005650 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006335 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.007456 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005650 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.006335 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.009895 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.008324 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.003345 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005382 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003829 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012912 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005159 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004164 | | 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004486 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.004859 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004313 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005294 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009212 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.005020 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004145 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003829 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004313 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005294 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004486 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.005020 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004145 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006160 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009895 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.003221 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.008324 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003345 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012912 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005159 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009212 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004164 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004859 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005382 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003833 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003833 | | 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | -0.003177 | | 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | 0.003177 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007696 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003792 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003594 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004500 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012501 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006250 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004287 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.004057 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | -0.003687 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003230 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003681 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003842 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003388 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003814 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003628 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003322 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006095 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004083 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004469 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004438 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012764 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004919 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.005965 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014548 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003665 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003516 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004194 | | 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | 0.003812 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004576 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003185 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007696 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003842 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.003388 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.003594 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004500 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003792 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012501 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.006250 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004287 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.003230 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003681 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.004057 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | 0.003687 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003516 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004194 | | 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | -0.003812 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.003814 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.006095 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003628 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003322 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004083 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004919 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004438 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.005965 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.014548 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012764 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | 0.004469 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003665 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004576 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.003185 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005929 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006588 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.008100 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004846 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005733 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007317 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003604 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005929 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006588 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006160 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.008100 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.003221 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003604 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004846 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005733 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.003172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8724 % Double Excitation Contribution (+/-): 0.1650 % / 0.9626 % ||T1||/||T2|| : 9.3640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.962897 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.031841 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.031841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021238 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= 0.276054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.037599 1.023131 2 0.090303 2.457268 3 0.276222 7.516379 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= 0.276222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.037598 1.023098 2 0.090297 2.457103 3 0.276219 7.516303 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.872345572991833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3659 % Double Excitation Contribution (+/-): 0.1473 % / 0.4868 % ||T1||/||T2|| : 12.5182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.695140 | | 7 3 | 1 1 | 37 | | 0.695140 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005191 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.003492 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005191 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.003492 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008062 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006355 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006064 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003424 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.008062 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006355 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006064 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003424 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009314 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005322 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003250 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003889 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004189 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005552 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.005015 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004730 | | 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | -0.003210 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010825 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003889 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.005015 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004730 | | 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003210 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003432 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004337 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003555 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.003702 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009314 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.005235 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009468 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004330 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010825 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004189 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005552 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005322 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003250 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004282 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004282 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008507 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003996 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004478 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004478 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005504 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012616 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006303 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004278 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012616 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004278 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003831 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004141 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003610 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003849 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003675 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006227 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005120 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003266 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006842 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004507 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004461 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013036 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015128 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003828 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013036 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008312 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004461 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004780 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003245 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008507 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012616 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003849 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003675 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004478 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005504 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004278 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003996 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012616 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.006303 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004278 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004141 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003610 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003831 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004478 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013036 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006227 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006842 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005120 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003266 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008312 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004461 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015128 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013036 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004507 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004461 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003828 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004780 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003245 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.003702 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.005235 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009468 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004330 | | 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003432 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004337 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.003185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.4571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3708 % Double Excitation Contribution (+/-): 0.0989 % / 0.5303 % ||T1||/||T2|| : 12.5668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.700381 | | 7 3 | 1 1 | 37 | | -0.700381 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004795 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004795 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.007469 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005660 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006339 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.007469 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005660 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.006339 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.009964 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.008359 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.003366 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005378 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003830 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012913 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005159 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004159 | | 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004485 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.004860 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004313 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005294 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009200 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.005020 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004144 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003830 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004313 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005294 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004485 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.005020 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004144 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006148 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009964 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.003219 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.008359 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003366 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012913 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005159 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009200 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004159 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004860 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005378 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003835 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003835 | | 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | -0.003179 | | 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | 0.003179 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007697 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003792 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003594 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004500 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012499 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006249 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004288 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.004057 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | -0.003687 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003231 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003678 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003842 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003387 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003825 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003631 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003323 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006101 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004082 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004469 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004438 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012762 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004919 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.005951 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014532 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003663 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003516 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004193 | | 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | 0.003811 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004578 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003184 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007697 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003842 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.003387 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.003594 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004500 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003792 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012499 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.006249 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004288 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.003231 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003678 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.004057 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | 0.003687 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003516 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004193 | | 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | -0.003811 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.003825 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.006101 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003631 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003323 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004082 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004919 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004438 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.005951 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.014532 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012762 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | 0.004469 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003663 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004578 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.003184 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005930 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006587 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.008094 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004846 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005733 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007317 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003602 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005930 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006587 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006148 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.008094 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.003219 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003602 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004846 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005733 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.003173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8726 % Double Excitation Contribution (+/-): 0.1649 % / 0.9625 % ||T1||/||T2|| : 9.3647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.962873 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.031840 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.031840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021236 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= 0.090297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038992 1.061022 2 0.096299 2.620434 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= 0.096299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038956 1.060053 2 0.096134 2.615942 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= 0.096134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.038957 1.060080 2 0.096139 2.616066 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.052425977911682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3702 % Double Excitation Contribution (+/-): 0.1462 % / 0.4836 % ||T1||/||T2|| : 12.5609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.694794 | | 7 3 | 1 1 | 37 | | 0.694794 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005246 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.003486 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005246 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.003486 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008155 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006408 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006077 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003442 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.008155 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006408 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006077 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003442 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009218 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005036 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003190 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003882 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004175 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005565 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004986 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004684 | | 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | -0.003210 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010743 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003882 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004986 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004684 | | 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003210 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003417 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004304 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003542 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.003726 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009218 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.005260 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009350 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004294 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010743 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004175 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005565 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005036 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003190 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004315 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004315 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008511 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003969 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004489 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004489 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005524 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012579 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006287 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004273 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012579 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004273 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003819 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004115 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003576 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003831 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003637 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006213 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005105 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003254 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006832 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004501 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004457 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013002 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014961 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003796 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013002 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008286 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004457 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004777 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003247 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008511 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012579 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003831 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003637 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004489 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005524 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004273 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003969 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012579 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.006287 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004273 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004115 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003576 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003819 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004489 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013002 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006213 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006832 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005105 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003254 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008286 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004457 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014961 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013002 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004501 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004457 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003796 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004777 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003247 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.003726 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.005260 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009350 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004294 | | 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003417 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004304 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199369 Printed all double excitations greater than 0.003174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.6161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3661 % Double Excitation Contribution (+/-): 0.0971 % / 0.5368 % ||T1||/||T2|| : 12.5204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.700191 | | 7 3 | 1 1 | 37 | | -0.700191 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004862 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004862 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.007665 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005762 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006389 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.007665 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005762 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.006389 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.011070 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.008948 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.003656 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004990 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003823 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012911 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005137 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004141 | | 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004466 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.004867 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004288 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005270 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009082 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.005001 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004128 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003823 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004288 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005270 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004466 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.005001 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004128 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005854 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.011070 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.008948 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003656 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012911 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005137 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009082 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004141 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004867 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.004990 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003867 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003867 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007708 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003786 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003597 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004503 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012480 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006249 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004288 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.004061 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | -0.003682 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003231 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003643 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003861 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003379 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003929 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003640 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003324 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006173 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004081 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004473 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004439 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012738 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004955 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.005487 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014488 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003658 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003522 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004194 | | 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | 0.003798 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004585 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003193 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007708 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003861 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.003379 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.003597 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004503 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003786 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012480 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.006249 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004288 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.003231 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003643 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.004061 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | 0.003682 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003522 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004194 | | 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | -0.003798 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.003929 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.006173 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003640 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003324 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004081 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004955 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004439 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.005487 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.014488 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012738 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | 0.004473 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003658 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004585 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.003193 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005928 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006585 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.008048 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004836 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005729 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007311 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003572 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005928 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006585 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.005854 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.008048 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003572 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004836 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005729 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.003185 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.038957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.039324 1.070071 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.039324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.039322 1.070015 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.109242315756390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3711 % Double Excitation Contribution (+/-): 0.1460 % / 0.4829 % ||T1||/||T2|| : 12.5704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 29 | | 0.694708 | | 7 3 | 1 1 | 37 | | 0.694708 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005261 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.003485 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005261 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.003485 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008182 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006421 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006082 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003447 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.008182 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006421 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006082 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003447 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009196 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004973 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003177 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003880 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004169 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005569 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004979 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004673 | | 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | -0.003210 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010725 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003880 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004979 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004673 | | 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003210 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003415 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004296 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003539 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.003732 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009196 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.005263 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009322 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004286 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010725 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004169 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005569 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004973 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003177 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004325 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004325 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008513 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003962 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004491 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004491 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005528 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012569 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006282 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004271 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012569 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004271 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003817 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004110 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003567 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003828 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003627 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006211 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005102 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003250 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006828 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004500 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004456 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012993 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014921 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003789 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012993 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008280 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004456 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004777 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003248 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008513 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012569 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003828 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003627 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004491 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005528 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004271 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003962 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012569 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.006282 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004271 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004110 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003567 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003817 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004491 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012993 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006211 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006828 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005102 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003250 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008280 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004456 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014921 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012993 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004500 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004456 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003789 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004777 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003248 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.003732 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.005263 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009322 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004286 | | 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003415 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004296 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.003172 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.574337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1532735356 4.1707850653 2 0.3007056213 8.1826161952 3 0.5066042453 13.7854027621 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.995291095789327 @@ 6 2 -108.847859010051536 @@ 6 3 -108.641960386017018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1704 % Double Excitation Contribution : 4.8296 % ||T1||/||T2|| : 4.4391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.971021 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072357 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.100372 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.054642 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.048718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.195111 Printed all double excitations greater than 0.043953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9277 % Double Excitation Contribution : 4.0723 % ||T1||/||T2|| : 4.8534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.964740 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.052506 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.070453 | | 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.041060 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.040808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195885 Printed all double excitations greater than 0.040360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.2699 % Double Excitation Contribution : 64.7301 % ||T1||/||T2|| : 0.7382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | -0.569430 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.602952 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.243932 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.389846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.118777 Printed all double excitations greater than 0.160910 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.506604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156945 4.270687 2 0.304417 8.283598 3 0.510513 13.891771 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.510513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156749 4.265364 2 0.304217 8.278175 3 0.510300 13.885971 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.510300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156759 4.265642 2 0.304228 8.278461 3 0.510314 13.886337 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.638251106695535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0775 % Double Excitation Contribution : 4.9225 % ||T1||/||T2|| : 4.3948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.970446 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072534 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.102736 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.056263 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.049357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195015 Printed all double excitations greater than 0.044374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9256 % Double Excitation Contribution : 4.0744 % ||T1||/||T2|| : 4.8522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.964467 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.052225 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.069992 | | 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.040748 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.040569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.195883 Printed all double excitations greater than 0.040370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.0665 % Double Excitation Contribution : 63.9335 % ||T1||/||T2|| : 0.7511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | -0.575633 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.598477 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.239855 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.389393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.120111 Printed all double excitations greater than 0.159917 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= 0.304228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165362 4.499720 2 0.313246 8.523864 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= 0.313246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165046 4.491140 2 0.312909 8.514694 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= 0.312909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165058 4.491447 2 0.312921 8.515024 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.835643239082302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8728 % Double Excitation Contribution : 5.1272 % ||T1||/||T2|| : 4.3016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.969134 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072786 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.107859 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.059628 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.050833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194805 Printed all double excitations greater than 0.045287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9216 % Double Excitation Contribution : 4.0784 % ||T1||/||T2|| : 4.8497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.963786 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.051475 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.068720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.195879 Printed all double excitations greater than 0.040390 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169690 4.617511 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169561 4.613979 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169564 4.614074 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.979000513325857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7766 % Double Excitation Contribution : 5.2234 % ||T1||/||T2|| : 4.2596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.968476 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072797 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.110254 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.061148 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.051539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.194707 Printed all double excitations greater than 0.045710 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.586553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1148966537 3.1264969870 2 0.2613817955 7.1125604628 3 0.5117923377 13.9265779360 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.033667977693412 @@ 6 2 -108.887182835849444 @@ 6 3 -108.636772293678291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8721 % Double Excitation Contribution (+/-): 0.1952 % / 0.9327 % ||T1||/||T2|| : 9.3626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.985839 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026657 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.035867 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0423 % Double Excitation Contribution (+/-): 0.1180 % / 0.8397 % ||T1||/||T2|| : 10.1694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.974000 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.026225 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.025276 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.024260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199040 Printed all double excitations greater than 0.019572 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.9335 % Double Excitation Contribution (+/-): 9.9102 % / 71.1563 % ||T1||/||T2|| : 0.4833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.132941 | | 6 1 | 1 1 | 1 | | -0.398981 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.587620 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.281546 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.545670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.087025 Printed all double excitations greater than 0.180074 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.511792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118497 3.224460 2 0.264854 7.207031 3 0.516968 14.067413 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.516968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118268 3.218241 2 0.264631 7.200969 3 0.516633 14.058292 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.516633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118283 3.218638 2 0.264645 7.201349 3 0.516655 14.058899 Converged root to diff. -0.000022 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.631909599745271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8618 % Double Excitation Contribution (+/-): 0.1929 % / 0.9452 % ||T1||/||T2|| : 9.3199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.985623 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026351 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.036578 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198859 Printed all double excitations greater than 0.021337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0441 % Double Excitation Contribution (+/-): 0.1174 % / 0.8385 % ||T1||/||T2|| : 10.1790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.973742 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.026044 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.025176 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.024093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199042 Printed all double excitations greater than 0.019554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.4054 % Double Excitation Contribution (+/-): 9.3276 % / 69.2670 % ||T1||/||T2|| : 0.5219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.133577 | | 6 1 | 1 1 | 1 | | -0.429057 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.572446 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.273164 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.546873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.092532 Printed all double excitations greater than 0.177307 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= 0.264645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127210 3.461556 2 0.273613 7.445395 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= 0.273613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126959 3.454718 2 0.273355 7.438361 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= 0.273355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126966 3.454914 2 0.273362 7.438559 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.875202612874261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8397 % Double Excitation Contribution (+/-): 0.1866 % / 0.9737 % ||T1||/||T2|| : 9.2294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.985047 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025512 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.038135 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0499 % Double Excitation Contribution (+/-): 0.1156 % / 0.8345 % ||T1||/||T2|| : 10.2104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 17 | | 0.972994 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.025503 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.024839 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.023604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019495 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130727 3.557268 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130643 3.554967 Converged root to diff. 0.000085 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.017921976143711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8330 % Double Excitation Contribution (+/-): 0.1837 % / 0.9833 % ||T1||/||T2|| : 9.2027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.984795 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025138 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.038647 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.026021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198830 Printed all double excitations greater than 0.021606 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.574337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1532735356 4.1707850653 2 0.3007056213 8.1826161952 3 0.5066042453 13.7854027621 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.995291095789341 @@ 7 2 -108.847859010051536 @@ 7 3 -108.641960386017018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1704 % Double Excitation Contribution : 4.8296 % ||T1||/||T2|| : 4.4391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.971021 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072357 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.054642 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.100372 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.048718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.195111 Printed all double excitations greater than 0.043953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9277 % Double Excitation Contribution : 4.0723 % ||T1||/||T2|| : 4.8534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.964740 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.052506 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.070453 | | 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.041060 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.040808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195885 Printed all double excitations greater than 0.040360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.2699 % Double Excitation Contribution : 64.7301 % ||T1||/||T2|| : 0.7382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | -0.569430 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.243932 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.602952 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.389846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.118777 Printed all double excitations greater than 0.160910 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.506604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156945 4.270687 2 0.304417 8.283598 3 0.510513 13.891771 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.510513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156749 4.265364 2 0.304217 8.278175 3 0.510300 13.885971 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.510300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156759 4.265642 2 0.304228 8.278461 3 0.510314 13.886337 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.638251106695535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0775 % Double Excitation Contribution : 4.9225 % ||T1||/||T2|| : 4.3948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.970446 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072534 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.056263 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.102736 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.049357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195015 Printed all double excitations greater than 0.044374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9256 % Double Excitation Contribution : 4.0744 % ||T1||/||T2|| : 4.8522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.964467 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.052225 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.069992 | | 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.040748 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.040569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.195883 Printed all double excitations greater than 0.040370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.0665 % Double Excitation Contribution : 63.9335 % ||T1||/||T2|| : 0.7511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | -0.575633 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.239855 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.598477 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.389393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.120111 Printed all double excitations greater than 0.159917 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= 0.304228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165362 4.499720 2 0.313246 8.523864 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= 0.313246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165046 4.491140 2 0.312909 8.514694 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= 0.312909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165058 4.491447 2 0.312921 8.515024 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.835643239082287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8728 % Double Excitation Contribution : 5.1272 % ||T1||/||T2|| : 4.3016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.969134 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072786 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.059628 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.107859 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.050833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194805 Printed all double excitations greater than 0.045287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9216 % Double Excitation Contribution : 4.0784 % ||T1||/||T2|| : 4.8497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.963786 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.051475 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.068720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.195879 Printed all double excitations greater than 0.040390 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169690 4.617511 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169561 4.613979 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169564 4.614074 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.979000513325857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7766 % Double Excitation Contribution : 5.2234 % ||T1||/||T2|| : 4.2596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.968476 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.072797 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.061148 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.110254 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.051539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.194707 Printed all double excitations greater than 0.045710 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.586553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1148966537 3.1264969870 2 0.2613817955 7.1125604628 3 0.5117923377 13.9265779360 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.033667977693412 @@ 7 2 -108.887182835849444 @@ 7 3 -108.636772293678291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8721 % Double Excitation Contribution (+/-): 0.1952 % / 0.9327 % ||T1||/||T2|| : 9.3626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.985839 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026657 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.035867 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0423 % Double Excitation Contribution (+/-): 0.1180 % / 0.8397 % ||T1||/||T2|| : 10.1694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.974000 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.026225 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.025276 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.024260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199040 Printed all double excitations greater than 0.019572 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.9335 % Double Excitation Contribution (+/-): 9.9102 % / 71.1563 % ||T1||/||T2|| : 0.4833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.132941 | | 7 1 | 1 1 | 1 | | -0.398981 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.281546 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.587620 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.545670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.087025 Printed all double excitations greater than 0.180074 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.511792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118497 3.224460 2 0.264854 7.207031 3 0.516968 14.067413 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.516968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118268 3.218241 2 0.264631 7.200969 3 0.516633 14.058292 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.516633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118283 3.218638 2 0.264645 7.201349 3 0.516655 14.058899 Converged root to diff. -0.000022 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.631909599745271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8618 % Double Excitation Contribution (+/-): 0.1929 % / 0.9452 % ||T1||/||T2|| : 9.3199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.985623 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026351 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.036578 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198859 Printed all double excitations greater than 0.021337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0441 % Double Excitation Contribution (+/-): 0.1174 % / 0.8385 % ||T1||/||T2|| : 10.1790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.973742 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.026044 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.025176 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.024093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199042 Printed all double excitations greater than 0.019554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.4054 % Double Excitation Contribution (+/-): 9.3276 % / 69.2670 % ||T1||/||T2|| : 0.5219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.133577 | | 7 1 | 1 1 | 1 | | -0.429057 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.273164 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.572446 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.546873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.092532 Printed all double excitations greater than 0.177307 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= 0.264645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127210 3.461556 2 0.273613 7.445395 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= 0.273613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126959 3.454718 2 0.273355 7.438361 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= 0.273355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126966 3.454914 2 0.273362 7.438559 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.875202612874247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8397 % Double Excitation Contribution (+/-): 0.1866 % / 0.9737 % ||T1||/||T2|| : 9.2294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.985047 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025512 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.038135 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0499 % Double Excitation Contribution (+/-): 0.1156 % / 0.8345 % ||T1||/||T2|| : 10.2104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 20 | | 0.972994 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.025503 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.024839 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.023604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019495 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130727 3.557268 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130643 3.554967 Converged root to diff. 0.000085 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.017921976143711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8330 % Double Excitation Contribution (+/-): 0.1837 % / 0.9833 % ||T1||/||T2|| : 9.2027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.984795 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025138 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.038647 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.026021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198830 Printed all double excitations greater than 0.021606 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.806167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0726613960 1.9772171632 2 0.0983170702 2.6753435714 3 0.7262939455 19.7634635997 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.075903235367676 @@ 8 2 -109.050247561156468 @@ 8 3 -108.422270685870444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9267 % Double Excitation Contribution : 2.0733 % ||T1||/||T2|| : 6.8725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.697875 | | 7 2 | 1 1 | 7 | | 0.697875 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.007848 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.007848 | | 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.007256 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.007636 | | 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.007256 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.007636 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.010062 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.010062 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012613 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.010485 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009523 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.009484 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.007921 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009523 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014102 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.013383 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012617 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012617 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.013383 | | 5 2 1 3 | 14 7 2 1 | 28 20 | 1111 | 0.006102 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012613 | | 6 2 2 3 | 7 7 1 1 | 35 20 | 1118 | -0.006102 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.009484 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.007921 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009523 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.010485 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009523 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014102 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006486 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006486 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014786 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023747 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.007337 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.008942 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008273 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023747 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008273 | | 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | -0.006830 | | 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007527 | | 5 3 2 1 | 1 2 1 2 | 17 9 | 1648 | -0.005830 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007905 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.007337 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.008703 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.008703 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006716 | | 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.007602 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024969 | | 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.007602 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008735 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006716 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.024969 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008735 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008752 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.006361 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014786 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.007337 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.007337 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.008942 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023747 | | 8 2 2 1 | 1 2 1 2 | 17 9 | 3168 | 0.005830 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008273 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023747 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008273 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007905 | | 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | 0.006830 | | 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007527 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006716 | | 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.007602 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006716 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.008703 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008735 | | 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.007602 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.008703 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.024969 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024969 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008735 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008752 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.006361 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012613 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.006852 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009523 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.007448 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017123 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.006489 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.005851 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009523 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006367 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.017889 | | 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006313 | | 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | -0.006379 | | 7 1 2 1 | 7 8 1 2 | 13 21 | 4864 | -0.005898 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.020195 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.006287 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014102 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.005767 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010350 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.007973 | | 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | -0.006911 | | 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | -0.006099 | | 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | 0.005934 | | 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.009213 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012613 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.005851 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009523 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.007448 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.006489 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.006852 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009523 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.020195 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.006287 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014102 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.005767 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010350 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.007973 | | 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | -0.005934 | | 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.009213 | | 8 3 1 3 | 2 6 1 1 | 2 39 | 5303 | 0.005898 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.017889 | | 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006313 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017123 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006367 | | 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | 0.006911 | | 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | 0.006099 | | 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | 0.006379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197916 Printed all double excitations greater than 0.005760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.6753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6137 % Double Excitation Contribution : 3.3863 % ||T1||/||T2|| : 5.3414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.693718 | | 7 2 | 1 1 | 7 | | 0.693718 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.038519 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.073169 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.038519 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.073169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.196585 Printed all double excitations greater than 0.036804 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9456 % Double Excitation Contribution : 99.0544 % ||T1||/||T2|| : 0.0977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.033459 | | 6 3 | 2 1 | 16 | | -0.028695 | | 7 2 | 1 1 | 7 | | -0.033459 | | 7 2 | 2 1 | 8 | | -0.028695 | | 8 1 | 1 2 | 4 | | -0.071325 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.676476 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.676474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.019448 Printed all double excitations greater than 0.199052 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.726294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.086683 2.358751 2 0.111018 3.020958 3 0.737770 20.075747 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.737770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.084880 2.309691 2 0.109375 2.976242 3 0.736243 20.034189 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.736243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.085120 2.316223 2 0.109594 2.982199 3 0.736448 20.039775 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.736448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.085088 2.315373 2 0.109567 2.981467 3 0.736421 20.039027 Converged root to diff. 0.000027 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.412143923497581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8834 % Double Excitation Contribution : 2.1166 % ||T1||/||T2|| : 6.8004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.697555 | | 7 2 | 1 1 | 7 | | 0.697555 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.007944 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.007944 | | 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.007903 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008016 | | 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.007903 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008016 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.010193 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.010193 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012670 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.013981 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009408 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.012368 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.009639 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009408 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014160 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.013688 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012825 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012825 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.013688 | | 5 2 1 3 | 14 7 2 1 | 28 20 | 1111 | 0.006088 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012670 | | 6 2 2 3 | 7 7 1 1 | 35 20 | 1118 | -0.006088 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.012368 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.009639 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009408 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.013981 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009408 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014160 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006529 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006529 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014869 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023848 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.007416 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.008983 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008296 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023848 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008296 | | 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | -0.006742 | | 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007556 | | 5 3 2 1 | 1 2 1 2 | 17 9 | 1648 | -0.005863 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007839 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.007416 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.008923 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.008923 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006740 | | 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.007591 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025068 | | 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.007591 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008763 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006740 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025068 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008763 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008791 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.006404 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014869 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.007416 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.007416 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.008983 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023848 | | 8 2 2 1 | 1 2 1 2 | 17 9 | 3168 | 0.005863 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008296 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023848 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008296 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007839 | | 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | 0.006742 | | 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007556 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006740 | | 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.007591 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006740 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.008923 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008763 | | 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.007591 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.008923 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025068 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025068 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008763 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008791 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.006404 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012670 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.006316 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009408 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.007457 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017283 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.006162 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009408 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006346 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018146 | | 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006291 | | 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | -0.006373 | | 7 1 2 1 | 7 8 1 2 | 13 21 | 4864 | -0.005937 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.018985 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.006033 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014160 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010353 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008012 | | 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | -0.006899 | | 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | -0.006153 | | 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | 0.005943 | | 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.009258 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012670 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009408 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.007457 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.006162 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.006316 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009408 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.018985 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.006033 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014160 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010353 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008012 | | 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | -0.005943 | | 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.009258 | | 8 3 1 3 | 2 6 1 1 | 2 39 | 5303 | 0.005937 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018146 | | 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006291 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017283 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006346 | | 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | 0.006899 | | 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | 0.006153 | | 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | 0.006373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197872 Printed all double excitations greater than 0.005819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.9815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5391 % Double Excitation Contribution : 3.4609 % ||T1||/||T2|| : 5.2815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.693300 | | 7 2 | 1 1 | 7 | | 0.693300 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.038896 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.073086 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.038896 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.073086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196509 Printed all double excitations greater than 0.037207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9667 % Double Excitation Contribution : 99.0333 % ||T1||/||T2|| : 0.0988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.032621 | | 6 3 | 2 1 | 16 | | -0.029788 | | 7 2 | 1 1 | 7 | | -0.032621 | | 7 2 | 2 1 | 8 | | -0.029788 | | 8 1 | 1 2 | 4 | | -0.072614 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.673333 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.673333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.019664 Printed all double excitations greater than 0.199031 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= 0.109567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137479 3.741004 2 0.158546 4.314267 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= 0.158546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135188 3.678641 2 0.156349 4.254483 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= 0.156349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135292 3.681490 2 0.156450 4.257215 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= 0.156450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135288 3.681364 2 0.156445 4.257094 Converged root to diff. 0.000004 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.992119314160703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5079 % Double Excitation Contribution : 2.4921 % ||T1||/||T2|| : 6.2552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.695333 | | 7 2 | 1 1 | 7 | | 0.695333 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008505 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008505 | | 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.010811 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.009639 | | 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.010811 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.009639 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.010847 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.010847 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012820 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.027482 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.011845 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009024 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.023414 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.015985 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.006812 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009024 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014304 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014881 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013572 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013572 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014881 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012820 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.023414 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.015985 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.006812 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009024 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.027482 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.011845 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009024 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014304 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006794 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006794 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.015155 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.024134 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.007702 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.009121 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008371 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.024134 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008371 | | 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007609 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007448 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.007702 | | 6 4 1 2 | 8 2 2 1 | 16 16 | 1927 | 0.006702 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.009777 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.009777 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006823 | | 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.007495 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025333 | | 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.007495 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008852 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006823 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025333 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008852 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008908 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.006579 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.015155 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.007702 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.007702 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.009121 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.024134 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008371 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.024134 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008371 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007448 | | 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007609 | | 7 1 1 2 | 2 5 2 1 | 10 19 | 3561 | -0.006702 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006823 | | 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.007495 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006823 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.009777 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008852 | | 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.007495 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.009777 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025333 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025333 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008852 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008908 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.006579 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012820 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.007382 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.012759 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009024 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.007453 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017655 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.011450 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.008620 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009024 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018964 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.013363 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014304 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010256 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008085 | | 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | -0.006804 | | 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.009421 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012820 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.011450 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.008620 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009024 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.007453 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.007382 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.012759 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009024 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.013363 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014304 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010256 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008085 | | 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.009421 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018964 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017655 | | 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | 0.006804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197492 Printed all double excitations greater than 0.006315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0665 % Double Excitation Contribution : 3.9335 % ||T1||/||T2|| : 4.9420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.690772 | | 7 2 | 1 1 | 7 | | 0.690772 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.071413 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.071413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196027 Printed all double excitations greater than 0.039666 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136296 3.708814 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136251 3.707581 Converged root to diff. 0.000045 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.012313550118890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4980 % Double Excitation Contribution : 2.5020 % ||T1||/||T2|| : 6.2425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.695276 | | 7 2 | 1 1 | 7 | | 0.695276 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008517 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008517 | | 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.010872 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.009672 | | 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.010872 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.009672 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.010860 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.010860 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012820 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.027728 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.011974 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009017 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.023617 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.016101 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.006867 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009017 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014305 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014898 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013580 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013580 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014898 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012820 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.023617 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.016101 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.006867 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009017 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.027728 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.011974 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009017 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014305 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006800 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006800 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.015159 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.024136 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.007707 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.009123 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008371 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.024136 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008371 | | 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007608 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007441 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.007707 | | 6 4 1 2 | 8 2 2 1 | 16 16 | 1927 | 0.006722 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.009790 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.009790 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006824 | | 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.007492 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025335 | | 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.007492 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008853 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006824 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025335 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008853 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008912 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.006581 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.015159 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.007707 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.007707 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.009123 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.024136 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008371 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.024136 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008371 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007441 | | 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007608 | | 7 1 1 2 | 2 5 2 1 | 10 19 | 3561 | -0.006722 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006824 | | 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.007492 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006824 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.009790 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008853 | | 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.007492 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.009790 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025335 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025335 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008853 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008912 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.006581 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012820 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.007610 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.012883 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009017 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.007452 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017655 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.011720 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.008755 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009017 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018972 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.013248 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014305 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010253 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008083 | | 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | -0.006800 | | 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.009423 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012820 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.011720 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.008755 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009017 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.007452 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.007610 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.012883 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009017 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.013248 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014305 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010253 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008083 | | 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.009423 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018972 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017655 | | 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | 0.006800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197482 Printed all double excitations greater than 0.006327 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.723899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0637391685 1.7344310031 2 0.0939553381 2.5566548043 3 0.6037274401 16.4282593309 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.084825462854070 @@ 8 2 -109.054609293220892 @@ 8 3 -108.544837191238670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3893 % Double Excitation Contribution (+/-): 0.1077 % / 0.5030 % ||T1||/||T2|| : 12.7573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.701091 | | 7 2 | 1 1 | 7 | | 0.701091 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004550 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004550 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.006594 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005186 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.006594 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005186 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006121 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006121 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011282 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004785 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003674 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007254 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007254 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003674 | | 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | 0.003170 | | 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | 0.003170 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007332 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011282 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003594 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004785 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003720 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003720 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007623 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012491 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003725 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003373 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004474 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004274 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003790 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.006221 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004024 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003683 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003210 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003794 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003548 | | 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003357 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003587 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005748 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004715 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.007929 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.014455 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003632 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003343 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003483 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012775 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004176 | | 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003844 | | 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004441 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003305 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005725 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004075 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004425 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004535 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003134 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007623 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003790 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003548 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004474 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.006221 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012491 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004274 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003210 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003794 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004024 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003683 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003725 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003373 | | 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003357 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005748 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003587 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003483 | | 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003844 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003305 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004715 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004075 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.007929 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.014455 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003343 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004176 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005725 | | 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004441 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012775 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004425 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003632 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004535 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003134 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005905 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006559 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.006470 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003838 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005421 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004909 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009191 | | 7 1 2 1 | 8 4 1 2 | 14 17 | (-) 4765 | 0.003152 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.007076 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007303 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004380 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005351 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004173 | | 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003560 | | 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003271 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.004820 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005905 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006559 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007332 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003594 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004909 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003838 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.006470 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.007076 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007303 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004380 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005351 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004173 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.004820 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009191 | | 7 3 2 3 | 8 1 1 1 | 14 34 | (-) 5190 | 0.003152 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005421 | | 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003560 | | 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199388 Printed all double excitations greater than 0.003126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.5567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9214 % Double Excitation Contribution (+/-): 0.1231 % / 0.9555 % ||T1||/||T2|| : 9.5767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.700676 | | 7 2 | 1 1 | 7 | | -0.700676 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.021615 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.037568 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.021615 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.037568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7797 % Double Excitation Contribution (+/-): 0.7319 % / 97.4884 % ||T1||/||T2|| : 0.1346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.034762 | | 8 1 | 1 2 | 4 | | -0.121261 | | 8 1 | 3 2 | 6 | | -0.028452 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.682873 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.682873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.026681 Printed all double excitations greater than 0.198212 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.603727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.073642 2.003901 2 0.104023 2.830613 3 0.611249 16.632920 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.611249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.073110 1.989424 2 0.103474 2.815682 3 0.610806 16.620881 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.610806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.073140 1.990250 2 0.103506 2.816528 3 0.610832 16.621576 Converged root to diff. -0.000026 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.537732922505654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3838 % Double Excitation Contribution (+/-): 0.1045 % / 0.5117 % ||T1||/||T2|| : 12.6997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.700863 | | 7 2 | 1 1 | 7 | | 0.700863 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004626 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004626 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.006898 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005351 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.006898 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005351 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006195 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006195 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.003919 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.003206 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012142 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005276 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003749 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007301 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007301 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003749 | | 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | 0.003172 | | 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | 0.003172 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006927 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.012142 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003462 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005276 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.003919 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.003206 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003756 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003756 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007652 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012505 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003773 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003386 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004485 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004280 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003797 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.006234 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004038 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003688 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003221 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003758 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003567 | | 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003517 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003600 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005873 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004793 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.007255 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.014509 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003649 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003495 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012783 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004184 | | 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003835 | | 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004453 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003312 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005732 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004080 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004431 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004552 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003153 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007652 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003797 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003567 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004485 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.006234 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012505 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004280 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003221 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003758 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004038 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003688 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003773 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003386 | | 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003517 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005873 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003600 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003495 | | 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003835 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003312 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004793 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004080 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.007255 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.014509 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004184 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005732 | | 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004453 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012783 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004431 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003649 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004552 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003153 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005918 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006575 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.005482 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003837 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005441 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004883 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009205 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.006495 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007314 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004362 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005338 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004175 | | 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003553 | | 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003278 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.004835 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005918 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006575 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006927 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003462 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004883 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003837 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.005482 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.006495 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007314 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004362 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005338 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004175 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.004835 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009205 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005441 | | 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003553 | | 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.003140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.8165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9177 % Double Excitation Contribution (+/-): 0.1199 % / 0.9624 % ||T1||/||T2|| : 9.5600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.700474 | | 7 2 | 1 1 | 7 | | -0.700474 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.021371 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.037246 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.021371 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.037246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8361 % Double Excitation Contribution (+/-): 0.7318 % / 97.4320 % ||T1||/||T2|| : 0.1368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.035718 | | 8 1 | 1 2 | 4 | | -0.123041 | | 8 1 | 3 2 | 6 | | -0.028632 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.682314 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.682314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.027101 Printed all double excitations greater than 0.198155 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= 0.103506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095926 2.610266 2 0.127523 3.470087 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= 0.127523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095226 2.591218 2 0.126764 3.449436 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= 0.126764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095247 2.591814 2 0.126788 3.450069 Converged root to diff. -0.000023 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.021776908618691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3669 % Double Excitation Contribution (+/-): 0.0974 % / 0.5357 % ||T1||/||T2|| : 12.5284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.700226 | | 7 2 | 1 1 | 7 | | 0.700226 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004852 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004852 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.007631 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005742 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.007631 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005742 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006381 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006381 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006027 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004402 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013956 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006314 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003908 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007354 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007354 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003908 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005903 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013956 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006314 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006027 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004402 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003861 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003861 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007706 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012485 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003859 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003382 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004503 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004288 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003787 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.006250 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004061 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003683 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003231 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003648 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003596 | | 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003909 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003638 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006161 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004951 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005563 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.014504 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003661 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003521 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012744 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004194 | | 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003801 | | 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004472 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003324 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005730 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004081 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004438 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004583 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003193 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007706 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003787 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003596 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004503 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.006250 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012485 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004288 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003231 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003648 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004061 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003683 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003859 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003382 | | 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003909 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006161 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003638 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003521 | | 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003801 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003324 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004951 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004081 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005563 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.014504 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004194 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005730 | | 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004472 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012744 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004438 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003661 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004583 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003193 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005929 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006586 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.003212 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.003552 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003824 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005428 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.004979 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003418 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004837 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009139 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005050 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007312 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004292 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005274 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004147 | | 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003526 | | 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003268 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.004865 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005929 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006586 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005903 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.004979 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003418 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004837 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003824 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.003212 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.003552 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005050 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007312 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004292 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005274 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004147 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.004865 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009139 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005428 | | 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003526 | | 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.003183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9134 % Double Excitation Contribution (+/-): 0.1130 % / 0.9736 % ||T1||/||T2|| : 9.5410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.699928 | | 7 2 | 1 1 | 7 | | -0.699928 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.036032 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.036032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.020848 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.095247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096162 2.616690 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.096162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096136 2.616003 Converged root to diff. 0.000025 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.052428289381737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3662 % Double Excitation Contribution (+/-): 0.0971 % / 0.5366 % ||T1||/||T2|| : 12.5216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 15 | | 0.700196 | | 7 2 | 1 1 | 7 | | 0.700196 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004861 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004861 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.007660 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005759 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.007660 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005759 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006388 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006388 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006107 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004449 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.014020 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006354 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003911 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007351 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007351 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003911 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005860 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.014020 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006354 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006107 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004449 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003866 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003866 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007708 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012482 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003860 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003380 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004503 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004288 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003786 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.006250 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004061 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003682 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003231 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003645 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003597 | | 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003926 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003639 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006172 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004954 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005497 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.014494 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003658 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003522 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012740 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004194 | | 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003799 | | 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004473 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003325 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005729 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004081 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004438 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004585 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003193 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007708 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003786 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003597 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004503 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.006250 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012482 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004288 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003231 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003645 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004061 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003682 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003860 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003380 | | 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003926 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006172 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003639 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003522 | | 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003799 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003325 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004954 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004081 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005497 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.014494 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004194 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005729 | | 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004473 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012740 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004438 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003658 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004585 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003193 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005929 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006585 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.003601 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003824 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005424 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.005070 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003466 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004836 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009131 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004996 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007311 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004289 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005271 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004143 | | 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003525 | | 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003265 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.004867 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005929 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006585 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005860 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.005070 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003466 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004836 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003824 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.003601 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004996 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007311 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004289 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005271 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004143 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.004867 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009131 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005424 | | 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003525 | | 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.003184 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.5914073733 Total MP2 energy: -109.2112199820 Total CC2 energy: -109.2637711120 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6055610 | 16.47815 | 132905.266 | 82.45 | | ^1Ag | 2 | 0.6272204 | 17.06753 | 137658.962 | 90.56 | | ^1Ag | 3 | 0.6922861 | 18.83806 | 151939.242 | 57.86 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5533608 | 15.05771 | 121448.651 | 95.08 | | ^3Ag | 2 | 0.6116641 | 16.64423 | 134244.743 | 96.87 | | ^3Ag | 3 | 0.7060669 | 19.21306 | 154963.777 | 89.16 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4545385 | 12.36862 | 99759.669 | 77.16 | | ^1B3u | 2 | 0.6618390 | 18.00956 | 145256.878 | 94.43 | | ^1B3u | 3 | 0.7375448 | 20.06962 | 161872.374 | 87.01 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3967207 | 10.79532 | 87070.121 | 94.86 | | ^3B3u | 2 | 0.6399072 | 17.41276 | 140443.390 | 98.28 | | ^3B3u | 3 | 0.7202672 | 19.59947 | 158080.381 | 93.41 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4545390 | 12.36864 | 99759.787 | 77.16 | | ^1B2u | 2 | 0.6618392 | 18.00956 | 145256.924 | 94.43 | | ^1B2u | 3 | 0.7375438 | 20.06959 | 161872.161 | 87.01 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3967205 | 10.79531 | 87070.081 | 94.86 | | ^3B2u | 2 | 0.6399075 | 17.41277 | 140443.461 | 98.28 | | ^3B2u | 3 | 0.7202658 | 19.59943 | 158080.067 | 93.41 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7097765 | 19.31400 | 155777.941 | 55.08 | | ^1B1g | 2 | 0.7186355 | 19.55507 | 157722.263 | 56.14 | | ^1B1g | 3 | 0.8582925 | 23.35533 | 188373.435 | 0.02 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7147635 | 19.44970 | 156872.455 | 85.66 | | ^3B1g | 2 | 0.7175886 | 19.52658 | 157492.497 | 82.88 | | ^3B1g | 3 | 0.8587238 | 23.36706 | 188468.090 | 0.02 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2804292 | 7.63087 | 61547.092 | 96.79 | | ^1B1u | 2 | 0.3479824 | 9.46908 | 76373.313 | 95.72 | | ^1B1u | 3 | 0.5001587 | 13.61001 | 109772.155 | 93.10 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1574484 | 4.28439 | 34555.920 | 99.28 | | ^3B1u | 2 | 0.2061409 | 5.60938 | 45242.698 | 99.24 | | ^3B1u | 3 | 0.3488843 | 9.49363 | 76571.255 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2419174 | 6.58291 | 53094.738 | 93.61 | | ^1B2g | 2 | 0.4297859 | 11.69507 | 94327.095 | 97.10 | | ^1B2g | 3 | 0.6701613 | 18.23602 | 147083.412 | 80.11 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2068890 | 5.62973 | 45406.877 | 98.23 | | ^3B2g | 2 | 0.3850597 | 10.47801 | 84510.845 | 99.18 | | ^3B2g | 3 | 0.6562002 | 17.85612 | 144019.292 | 95.91 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2419174 | 6.58291 | 53094.738 | 93.61 | | ^1B3g | 2 | 0.4297859 | 11.69507 | 94327.095 | 97.10 | | ^1B3g | 3 | 0.6701613 | 18.23602 | 147083.412 | 80.11 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2068890 | 5.62973 | 45406.877 | 98.23 | | ^3B3g | 2 | 0.3850597 | 10.47801 | 84510.845 | 99.18 | | ^3B3g | 3 | 0.6562002 | 17.85612 | 144019.292 | 95.91 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2495992 | 6.79194 | 54780.681 | 97.36 | | ^1Au | 2 | 0.2804293 | 7.63087 | 61547.124 | 96.79 | | ^1Au | 3 | 0.8741834 | 23.78774 | 191861.080 | 90.28 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2061397 | 5.60935 | 45242.424 | 99.24 | | ^3Au | 2 | 0.2459806 | 6.69347 | 53986.510 | 99.01 | | ^3Au | 3 | 0.8704676 | 23.68663 | 191045.563 | 97.39 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6582101580 2 ^1Ag -108.6365507236 3 ^1Ag -108.5714849821 1 ^3Ag -108.7104103350 2 ^3Ag -108.6521070521 3 ^3Ag -108.5577041852 1 ^1B3u -108.8092326106 2 ^1B3u -108.6019320713 3 ^1B3u -108.5262263002 1 ^3B3u -108.8670504482 2 ^3B3u -108.6238639371 3 ^3B3u -108.5435038905 1 ^1B2u -108.8092320747 2 ^1B2u -108.6019318646 3 ^1B2u -108.5262272697 1 ^3B2u -108.8670506291 2 ^3B2u -108.6238636130 3 ^3B2u -108.5435053253 1 ^1B1g -108.5539945801 2 ^1B1g -108.5451355997 3 ^1B1g -108.4054785835 1 ^3B1g -108.5490076091 2 ^3B1g -108.5461824871 3 ^3B1g -108.4050473015 1 ^1B1u -108.9833419251 2 ^1B1u -108.9157886926 3 ^1B1u -108.7636123692 1 ^3B1u -109.1063227534 2 ^3B1u -109.0576302114 3 ^3B1u -108.9148868021 1 ^1B2g -109.0218536836 2 ^1B2g -108.8339852420 3 ^1B2g -108.5936097704 1 ^3B2g -109.0568821552 2 ^3B2g -108.8787113670 3 ^3B2g -108.6075709301 1 ^1B3g -109.0218536836 2 ^1B3g -108.8339852420 3 ^1B3g -108.5936097704 1 ^3B3g -109.0568821552 2 ^3B3g -108.8787113670 3 ^3B3g -108.6075709301 1 ^1Au -109.0141719598 2 ^1Au -108.9833417803 3 ^1Au -108.3895877023 1 ^3Au -109.0576314567 2 ^3Au -109.0177904714 3 ^3Au -108.3933034682 Total SCF energy: -108.5914073733 Total RSTAR energy: -109.2637711120 Total CCSD energy: -109.0908481482 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2562879 | 6.97395 | 56248.691 | 0.94 | | ^1Ag | 2 | 0.3191716 | 8.68510 | 70050.079 | 0.03 | | ^1Ag | 3 | 0.3897554 | 10.60578 | 85541.426 | 5.64 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4463116 | 12.14476 | 97954.080 | 8.91 | | ^3Ag | 2 | 0.4624811 | 12.58475 | 101502.874 | 11.05 | | ^3Ag | 3 | 0.5578806 | 15.18070 | 122440.644 | 94.31 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3545370 | 9.64744 | 77811.886 | 20.22 | | ^1B3u | 2 | 0.4035186 | 10.98030 | 88562.092 | 0.04 | | ^1B3u | 3 | 0.4520406 | 12.30065 | 99211.433 | 10.99 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3250894 | 8.84613 | 71348.883 | 1.94 | | ^3B3u | 2 | 0.3610898 | 9.82575 | 79250.041 | 75.02 | | ^3B3u | 3 | 0.4064698 | 11.06061 | 89209.807 | 71.85 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3545370 | 9.64744 | 77811.872 | 20.22 | | ^1B2u | 2 | 0.4035186 | 10.98030 | 88562.106 | 0.04 | | ^1B2u | 3 | 0.4520407 | 12.30065 | 99211.466 | 10.99 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3250894 | 8.84613 | 71348.883 | 1.94 | | ^3B2u | 2 | 0.3610898 | 9.82575 | 79250.041 | 75.02 | | ^3B2u | 3 | 0.4064698 | 11.06061 | 89209.807 | 71.85 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3191715 | 8.68510 | 70050.043 | 0.02 | | ^1B1g | 2 | 0.3897539 | 10.60574 | 85541.094 | 3.14 | | ^1B1g | 3 | 0.3969339 | 10.80112 | 87116.918 | 0.01 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2552859 | 6.94668 | 56028.788 | 0.19 | | ^3B1g | 2 | 0.3157834 | 8.59290 | 69306.453 | 0.67 | | ^3B1g | 3 | 0.4133826 | 11.24871 | 90726.997 | 7.05 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1864860 | 5.07454 | 40928.942 | 94.90 | | ^1B1u | 2 | 0.2885106 | 7.85077 | 63320.768 | 95.19 | | ^1B1u | 3 | 0.5711012 | 15.54045 | 125342.217 | 92.18 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0295470 | 0.80401 | 6484.806 | 99.43 | | ^3B1u | 2 | 0.1048684 | 2.85361 | 23015.952 | 99.31 | | ^3B1u | 3 | 0.2856163 | 7.77201 | 62685.530 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1852328 | 5.04044 | 40653.908 | 94.56 | | ^1B2g | 2 | 0.3384095 | 9.20859 | 74272.289 | 95.89 | | ^1B2g | 3 | 0.5743366 | 15.62849 | 126052.316 | 54.20 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1403986 | 3.82044 | 30813.928 | 98.83 | | ^3B2g | 2 | 0.2899609 | 7.89024 | 63639.054 | 99.07 | | ^3B2g | 3 | 0.5865532 | 15.96092 | 128733.549 | 86.60 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1852328 | 5.04044 | 40653.908 | 94.56 | | ^1B3g | 2 | 0.3384095 | 9.20859 | 74272.289 | 95.89 | | ^1B3g | 3 | 0.5743366 | 15.62849 | 126052.316 | 54.20 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1403986 | 3.82044 | 30813.928 | 98.83 | | ^3B3g | 2 | 0.2899609 | 7.89024 | 63639.054 | 99.07 | | ^3B3g | 3 | 0.5865532 | 15.96092 | 128733.549 | 86.60 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1630885 | 4.43786 | 35793.783 | 96.54 | | ^1Au | 2 | 0.1864860 | 5.07454 | 40928.952 | 94.90 | | ^1Au | 3 | 0.8061675 | 21.93693 | 176933.309 | 77.46 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1048683 | 2.85361 | 23015.934 | 99.31 | | ^3Au | 2 | 0.1451827 | 3.95062 | 31863.930 | 98.88 | | ^3Au | 3 | 0.7238987 | 19.69829 | 158877.401 | 3.58 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8345602508 2 ^1Ag -108.7716765031 3 ^1Ag -108.7010927277 1 ^3Ag -108.6445365184 2 ^3Ag -108.6283670210 3 ^3Ag -108.5329675182 1 ^1B3u -108.7363111072 2 ^1B3u -108.6873295630 3 ^1B3u -108.6388075960 1 ^3B3u -108.7657587132 2 ^3B3u -108.7297583892 3 ^3B3u -108.6843783550 1 ^1B2u -108.7363111706 2 ^1B2u -108.6873295007 3 ^1B2u -108.6388074462 1 ^3B2u -108.7657587130 2 ^3B2u -108.7297583892 3 ^3B2u -108.6843783538 1 ^1B1g -108.7716766638 2 ^1B1g -108.7010942433 3 ^1B1g -108.6939142604 1 ^3B1g -108.8355622027 2 ^3B1g -108.7750647085 3 ^3B1g -108.6774655288 1 ^1B1u -108.9043621661 2 ^1B1u -108.8023374993 3 ^1B1u -108.5197469795 1 ^3B1u -109.0613011977 2 ^3B1u -108.9859797524 3 ^3B1u -108.8052318573 1 ^1B2g -108.9056153107 2 ^1B2g -108.7524386964 3 ^1B2g -108.5165115299 1 ^3B2g -108.9504495604 2 ^3B2g -108.8008872824 3 ^3B2g -108.5042949345 1 ^1B3g -108.9056153107 2 ^1B3g -108.7524386964 3 ^1B3g -108.5165115299 1 ^3B3g -108.9504495604 2 ^3B3g -108.8008872824 3 ^3B3g -108.5042949345 1 ^1Au -108.9277596697 2 ^1Au -108.9043621196 3 ^1Au -108.2846806670 1 ^3Au -108.9859798359 2 ^3Au -108.9456654014 3 ^3Au -108.3669494372 Total SCF energy: -108.5914073733 Total RSTAR energy: -109.0908481482 Total CC3 energy: -109.1485646313 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1964164 | 5.34476 | 43108.422 | 0.71 | | ^1Ag | 2 | 0.2673906 | 7.27607 | 58685.443 | 0.02 | | ^1Ag | 3 | 0.3223603 | 8.77187 | 70749.901 | 1.11 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3658445 | 9.95513 | 80293.577 | 5.52 | | ^3Ag | 2 | 0.3786994 | 10.30494 | 83114.913 | 3.46 | | ^3Ag | 3 | 0.5404814 | 14.70725 | 118621.946 | 82.36 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2788047 | 7.58666 | 61190.548 | 8.46 | | ^1B3u | 2 | 0.3279327 | 8.92350 | 71972.904 | 0.03 | | ^1B3u | 3 | 0.3727149 | 10.14209 | 81801.470 | 1.44 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2448685 | 6.66321 | 53742.420 | 2.01 | | ^3B3u | 2 | 0.2877499 | 7.83007 | 63153.802 | 19.31 | | ^3B3u | 3 | 0.3485339 | 9.48409 | 76494.357 | 5.00 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2788047 | 7.58666 | 61190.548 | 8.46 | | ^1B2u | 2 | 0.3279327 | 8.92350 | 71972.904 | 0.03 | | ^1B2u | 3 | 0.3727149 | 10.14209 | 81801.470 | 1.44 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2448685 | 6.66321 | 53742.415 | 2.01 | | ^3B2u | 2 | 0.2877508 | 7.83010 | 63154.011 | 19.30 | | ^3B2u | 3 | 0.3068202 | 8.34900 | 67339.249 | 0.19 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2673904 | 7.27606 | 58685.406 | 0.02 | | ^1B1g | 2 | 0.3223574 | 8.77179 | 70749.261 | 0.59 | | ^1B1g | 3 | 0.3329292 | 9.05947 | 73069.520 | 0.96 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1994486 | 5.42727 | 43773.915 | 0.19 | | ^3B1g | 2 | 0.2510556 | 6.83157 | 55100.331 | 0.55 | | ^3B1g | 3 | 0.3490491 | 9.49811 | 76607.429 | 2.60 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1564486 | 4.25718 | 34336.499 | 96.07 | | ^1B1u | 2 | 0.2053281 | 5.58726 | 45064.314 | 96.41 | | ^1B1u | 3 | 0.4424443 | 12.03952 | 97105.309 | 92.15 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0393223 | 1.07001 | 8630.251 | 99.37 | | ^3B1u | 2 | 0.0961387 | 2.61607 | 21099.995 | 99.37 | | ^3B1u | 3 | 0.2762191 | 7.51630 | 60623.075 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1695641 | 4.61407 | 37215.022 | 94.78 | | ^1B2g | 2 | 0.3129214 | 8.51502 | 68678.307 | 95.92 | | ^1B2g | 3 | 0.5103135 | 13.88634 | 112000.872 | 36.07 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1306427 | 3.55497 | 28672.748 | 98.83 | | ^3B2g | 2 | 0.2733620 | 7.43856 | 59996.028 | 99.05 | | ^3B2g | 3 | 0.5166550 | 14.05890 | 113392.672 | 21.41 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1695641 | 4.61407 | 37215.022 | 94.78 | | ^1B3g | 2 | 0.3129214 | 8.51502 | 68678.307 | 95.92 | | ^1B3g | 3 | 0.5103135 | 13.88634 | 112000.872 | 36.07 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1306427 | 3.55497 | 28672.748 | 98.83 | | ^3B3g | 2 | 0.2733620 | 7.43856 | 59996.028 | 99.05 | | ^3B3g | 3 | 0.5166550 | 14.05890 | 113392.672 | 21.41 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1362511 | 3.70758 | 29903.656 | 97.50 | | ^1Au | 2 | 0.1564453 | 4.25709 | 34335.778 | 96.07 | | ^1Au | 3 | 0.7364207 | 20.03903 | 161625.662 | 0.97 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.0961363 | 2.61600 | 21099.488 | 99.37 | | ^3Au | 2 | 0.1267877 | 3.45007 | 27826.688 | 98.91 | | ^3Au | 3 | 0.6108317 | 16.62158 | 134062.063 | 1.84 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9521482077 2 ^1Ag -108.8811740781 3 ^1Ag -108.8262043585 1 ^3Ag -108.7827201741 2 ^3Ag -108.7698652210 3 ^3Ag -108.6080832736 1 ^1B3u -108.8697599769 2 ^1B3u -108.8206319471 3 ^1B3u -108.7758497051 1 ^3B3u -108.9036961441 2 ^3B3u -108.8608147341 3 ^3B3u -108.8000306925 1 ^1B2u -108.8697599769 2 ^1B2u -108.8206319471 3 ^1B2u -108.7758497051 1 ^3B2u -108.9036961672 2 ^3B2u -108.8608137818 3 ^3B2u -108.8417444342 1 ^1B1g -108.8811742458 2 ^1B1g -108.8262072770 3 ^1B1g -108.8156354006 1 ^3B1g -108.9491159974 2 ^3B1g -108.8975090505 3 ^3B1g -108.7995155005 1 ^1B1u -108.9921160285 2 ^1B1u -108.9432365059 3 ^1B1u -108.7061202839 1 ^3B1u -109.1092423158 2 ^3B1u -109.0524259779 3 ^3B1u -108.8723455730 1 ^1B2g -108.9790005133 2 ^1B2g -108.8356432391 3 ^1B2g -108.6382511067 1 ^3B2g -109.0179219761 2 ^3B2g -108.8752026129 3 ^3B2g -108.6319095997 1 ^1B3g -108.9790005133 2 ^1B3g -108.8356432391 3 ^1B3g -108.6382511067 1 ^3B3g -109.0179219761 2 ^3B3g -108.8752026129 3 ^3B3g -108.6319095997 1 ^1Au -109.0123135501 2 ^1Au -108.9921193142 3 ^1Au -108.4121439235 1 ^3Au -109.0524282894 2 ^3Au -109.0217769086 3 ^3Au -108.5377329225 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 9834.771 2360.893 Date and time (Linux) : Wed Oct 9 10:13:41 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 43 minutes 56 seconds Total wall time used in DALTON: 39 minutes 21 seconds Date and time (Linux) : Wed Oct 9 10:13:41 2019 Host name : nazare087.cluster